#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012071.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2012071
loop_
_publ_author_name
'Ishizawa, Nobuo'
'Suda, Katsumi'
'Etschmann, Barbara E.'
'Oya, Takashi'
'Kodama, Nobuhiro'
_publ_section_title
;
 Monoclinic superstructure of SrMgF~4~ with perovskite-type slabs
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              784
_journal_page_last               786
_journal_volume                  57
_journal_year                    2001
_chemical_formula_structural     'Sr Mg F4'
_chemical_formula_sum            'F4 Mg Sr'
_chemical_formula_weight         187.92
_chemical_name_systematic        'strontium magnesium tetrafluoride'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2c'
_symmetry_space_group_name_H-M   'P 1 1 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                105.041(11)
_cell_formula_units_Z            12
_cell_length_a                   7.8249(8)
_cell_length_b                   7.4930(7)
_cell_length_c                   16.9248(17)
_cell_measurement_reflns_used    87446
_cell_measurement_temperature    298
_cell_measurement_theta_max      70
_cell_measurement_theta_min      -30
_cell_volume                     958.34(17)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, 1999)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material  'BONDLA and CIFIO in Xtal3.4'
_computing_structure_refinement  'CRYLSQ in Xtal3.4 (Hall et al., 1995)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .073
_diffrn_reflns_av_sigmaI/netI    .062
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            58521
_diffrn_reflns_theta_max         45.29
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.993
_exptl_absorpt_correction_T_max  .257
_exptl_absorpt_correction_T_min  .020
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'RAPID AUTO (Rigaku, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.907
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         2.00
_refine_diff_density_min         -1.85
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .097(8)
_refine_ls_extinction_coef       235E1(6)
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_goodness_of_fit_all   3.203
_refine_ls_goodness_of_fit_ref   3.144
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .048
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .039
_refine_ls_wR_factor_ref         .037
_reflns_number_gt                4369
_reflns_number_total             7537
_reflns_threshold_expression     I>3\s(I)
_[local]_cod_data_source_file    br1328.cif
_[local]_cod_data_source_block   I
_[local]_cod_cif_authors_sg_Hall 'P 21'
_[local]_cod_chemical_formula_sum_orig 'Sr Mg F4'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2012071
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Sr1 .18015(12) .2084(2) 0.51587(7) .0138(4) Uani 1.00000
Sr2 .33110(9) .81636(15) 0.67731(9) .0124(3) Uani 1.00000
Sr3 .83449(8) .83076(12) 0.33420(8) .0089(3) Uani 1.00000
Sr4 .66509(10) .16189(12) 1/2 .0090(3) Uani 1.00000
Sr5 .83511(9) .83651(17) 0.67013(8) .0128(4) Uani 1.00000
Sr6 .31952(10) .77828(12) 0.35089(7) .0113(4) Uani 1.00000
Mg1 .5423(3) .6592(4) 0.52297(16) .0075(10) Uani 1.00000
Mg2 .5403(3) .6683(3) 0.19079(16) .0076(10) Uani 1.00000
Mg3 .4568(3) .3296(3) 0.35532(16) .0071(10) Uani 1.00000
Mg4 .0379(3) .6634(4) 0.52280(15) .0076(10) Uani 1.00000
Mg5 .0432(3) .6633(3) 0.19041(16) .0072(9) Uani 1.00000
Mg6 .9579(3) .3290(3) 0.35714(16) .0071(10) Uani 1.00000
F1 .5964(5) .8285(6) 0.4314(3) .0124(18) Uani 1.00000
F2 .5008(6) .4286(5) 0.4660(3) .0133(17) Uani 1.00000
F3 .5905(6) .8897(5) 0.5874(3) .0129(19) Uani 1.00000
F4 .4749(6) .5519(5) 0.6293(3) .019(2) Uani 1.00000
F5 .5656(6) .8222(6) 0.0958(3) .015(2) Uani 1.00000
F6 .5779(6) .8994(5) 0.2561(3) .013(2) Uani 1.00000
F7 .5463(5) .5698(5) 0.3029(2) .0135(18) Uani 1.00000
F8 .4114(6) .2036(6) 0.2564(3) .016(2) Uani 1.00000
F9 .3749(5) .0934(5) 0.4186(3) .0127(18) Uani 1.00000
F10 .7898(5) .6663(7) 0.5418(3) .016(2) Uani 1.00000
F11 .2826(5) .6224(6) 0.2042(3) .018(2) Uani 1.00000
F12 .2190(5) .3753(6) 0.3670(3) .018(2) Uani 1.00000
F13 .0584(5) .7965(6) 0.4248(3) .0143(19) Uani 1.00000
F14 .9613(6) .4252(5) 0.4700(3) .0156(19) Uani 1.00000
F15 .1094(5) .9048(5) 0.5835(3) .0118(19) Uani 1.00000
F16 .9534(5) .4351(5) 0.1329(3) .0162(18) Uani 1.00000
F17 .0965(5) .8283(5) 0.0972(3) .0109(18) Uani 1.00000
F18 .1196(6) .8921(5) 0.2565(3) .0129(18) Uani 1.00000
F19 .9808(5) .5533(5) 0.2970(3) .0144(18) Uani 1.00000
F20 .9274(6) .1631(6) 0.2637(3) .012(2) Uani 1.00000
F21 .9246(5) .0993(5) 0.4220(3) .0089(17) Uani 1.00000
F22 .2901(6) .6563(7) 0.5101(3) .021(2) Uani 1.00000
F23 .8038(5) .7162(6) 0.1893(3) .015(2) Uani 1.00000
F24 .6963(5) .2872(6) 0.3586(3) .016(2) Uani 1.00000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sr1 .0076(4) .0213(5) .0131(4) .0051(3) .0012(2) .0061(2)
Sr2 .0067(3) .0165(3) .0145(3) .0039(2) -.0007(3) -.0068(3)
Sr3 .0065(3) .0119(3) .0087(3) .0028(2) -.0004(2) -.0024(3)
Sr4 .0079(3) .0110(3) .0086(3) .0030(2) .0014(3) .0020(3)
Sr5 .0078(3) .0236(6) .0084(4) .0066(3) -.0008(2) -.0056(3)
Sr6 .0082(4) .0157(4) .0106(4) .0043(3) -.0012(2) -.0027(3)
Mg1 .0071(12) .0085(11) .0071(10) .0022(9) -.0004(8) .0000(8)
Mg2 .0076(10) .0072(10) .0081(12) .0024(8) .0000(8) -.0010(9)
Mg3 .0067(11) .0072(10) .0072(11) .0011(8) -.0003(9) -.0005(9)
Mg4 .0066(12) .0090(12) .0068(10) .0012(9) .0007(8) .0007(8)
Mg5 .0057(10) .0078(10) .0076(11) .0011(7) .0008(8) -.0003(9)
Mg6 .0059(11) .0074(10) .0077(11) .0010(8) .0000(8) -.0001(9)
F1 .0093(19) .015(2) .011(2) .0000(15) .0013(14) -.0010(15)
F2 .020(2) .0087(17) .011(2) .0031(14) -.0013(15) -.0042(14)
F3 .016(2) .0077(19) .013(2) -.0004(15) -.0023(15) -.0020(15)
F4 .032(3) .0123(19) .015(2) .0100(17) .0080(18) .0035(15)
F5 .016(2) .018(2) .011(2) .0044(17) .0020(16) .0026(16)
F6 .019(2) .008(2) .012(2) .0052(16) .0005(16) .0012(14)
F7 .019(2) .0092(18) .011(2) .0010(15) -.0012(15) .0033(13)
F8 .016(2) .020(2) .012(2) .0055(17) -.0036(15) -.0042(16)
F9 .017(2) .009(2) .010(2) -.0013(15) -.0031(16) -.0007(14)
F10 .011(2) .019(2) .020(2) .0064(16) -.0028(16) -.0064(18)
F11 .0064(18) .029(2) .020(2) .0071(15) .0008(15) -.0019(18)
F12 .010(2) .026(2) .020(2) .0065(16) .0002(17) .0013(18)
F13 .015(2) .018(2) .013(2) .0096(16) .0003(15) .0084(15)
F14 .022(2) .0092(18) .013(2) -.0004(15) .0003(16) -.0062(15)
F15 .015(2) .005(2) .015(2) .0015(15) -.0032(15) .0006(14)
F16 .021(2) .0103(18) .015(2) -.0019(15) .0046(16) -.0078(15)
F17 .0103(19) .013(2) .011(2) .0059(15) .0006(15) .0039(15)
F18 .014(2) .010(2) .013(2) -.0003(15) -.0007(15) -.0005(14)
F19 .021(2) .0085(17) .014(2) .0036(14) .0046(16) .0066(14)
F20 .016(2) .011(2) .012(2) .0068(16) .0013(15) -.0034(15)
F21 .0107(18) .0052(19) .0113(19) .0032(14) .0015(14) .0003(13)
F22 .0076(19) .031(3) .025(3) .0084(17) .0013(16) -.001(2)
F23 .0097(17) .017(2) .018(2) .0065(14) -.0002(16) -.0007(18)
F24 .0050(17) .022(2) .023(2) .0051(14) .0013(16) .0067(19)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sr -1.657 3.264 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Mg .042 .036 'Int Tables Vol IV Tables 2.2B and 2.3.1'
F .014 .01 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F2 Mg1 F10 . . 92.4(2) n
F2 Mg1 F1 . . 98.1(2) n
F2 Mg1 F22 . . 90.0(2) n
F2 Mg1 F4 . . 97.2(2) n
F2 Mg1 F3 . . 176.5(3) n
F10 Mg1 F1 . . 93.7(2) n
F10 Mg1 F22 . . 176.8(3) n
F10 Mg1 F4 . . 91.2(2) n
F10 Mg1 F3 . . 85.6(2) n
F1 Mg1 F22 . . 88.2(2) n
F1 Mg1 F4 . . 163.7(3) n
F1 Mg1 F3 . . 85.0(2) n
F22 Mg1 F4 . . 86.3(2) n
F22 Mg1 F3 . . 91.9(2) n
F4 Mg1 F3 . . 80.0(2) n
F4 Mg2 F5 '2 664' . 92.0(2) n
F4 Mg2 F11 '2 664' . 94.6(2) n
F4 Mg2 F23 '2 664' . 88.8(2) n
F4 Mg2 F6 '2 664' . 175.2(2) n
F4 Mg2 F7 '2 664' . 101.2(2) n
F5 Mg2 F11 . . 98.0(2) n
F5 Mg2 F23 . . 86.7(2) n
F5 Mg2 F6 . . 88.5(2) n
F5 Mg2 F7 . . 165.5(2) n
F11 Mg2 F23 . . 174.1(2) n
F11 Mg2 F6 . . 90.1(2) n
F11 Mg2 F7 . . 87.1(2) n
F23 Mg2 F6 . . 86.5(2) n
F23 Mg2 F7 . . 87.5(2) n
F6 Mg2 F7 . . 77.79(19) n
F8 Mg3 F7 . . 91.9(2) n
F8 Mg3 F24 . . 90.4(2) n
F8 Mg3 F12 . . 96.3(2) n
F8 Mg3 F2 . . 172.3(2) n
F8 Mg3 F9 . . 93.2(2) n
F7 Mg3 F24 . . 91.8(2) n
F7 Mg3 F12 . . 90.8(2) n
F7 Mg3 F2 . . 95.53(18) n
F7 Mg3 F9 . . 174.7(2) n
F24 Mg3 F12 . . 172.6(3) n
F24 Mg3 F2 . . 87.4(2) n
F24 Mg3 F9 . . 86.7(2) n
F12 Mg3 F2 . . 85.5(2) n
F12 Mg3 F9 . . 90.0(2) n
F2 Mg3 F9 . . 79.31(19) n
F13 Mg4 F14 . '1 455' 92.5(2) n
F13 Mg4 F10 . '1 455' 94.8(2) n
F13 Mg4 F22 . . 88.4(2) n
F13 Mg4 F16 . '2 665' 169.8(2) n
F13 Mg4 F15 . . 90.4(2) n
F14 Mg4 F10 '1 455' '1 455' 90.9(2) n
F14 Mg4 F22 '1 455' . 89.9(2) n
F14 Mg4 F16 '1 455' '2 665' 96.9(2) n
F14 Mg4 F15 '1 455' . 176.6(2) n
F10 Mg4 F22 '1 455' . 176.7(3) n
F10 Mg4 F16 '1 455' '2 665' 88.9(2) n
F10 Mg4 F15 '1 455' . 87.2(2) n
F22 Mg4 F16 . '2 665' 87.8(2) n
F22 Mg4 F15 . . 91.9(2) n
F16 Mg4 F15 '2 665' . 80.23(18) n
F16 Mg5 F17 '1 455' . 96.9(2) n
F16 Mg5 F11 '1 455' . 93.6(2) n
F16 Mg5 F19 '1 455' '1 455' 95.52(19) n
F16 Mg5 F18 '1 455' . 175.2(2) n
F16 Mg5 F23 '1 455' '1 455' 91.5(2) n
F17 Mg5 F11 . . 97.8(2) n
F17 Mg5 F19 . '1 455' 165.8(2) n
F17 Mg5 F18 . . 86.7(2) n
F17 Mg5 F23 . '1 455' 85.7(2) n
F11 Mg5 F19 . '1 455' 88.3(2) n
F11 Mg5 F18 . . 89.0(2) n
F11 Mg5 F23 . '1 455' 173.4(2) n
F19 Mg5 F18 '1 455' . 80.5(2) n
F19 Mg5 F23 '1 455' '1 455' 87.1(2) n
F18 Mg5 F23 . '1 455' 85.6(2) n
F19 Mg6 F20 . . 95.4(2) n
F19 Mg6 F12 . '1 655' 91.9(2) n
F19 Mg6 F24 . . 90.1(2) n
F19 Mg6 F21 . . 177.3(2) n
F19 Mg6 F14 . . 101.3(2) n
F20 Mg6 F12 . '1 655' 97.3(2) n
F20 Mg6 F24 . . 87.7(2) n
F20 Mg6 F21 . . 86.0(2) n
F20 Mg6 F14 . . 162.7(2) n
F12 Mg6 F24 '1 655' . 174.4(3) n
F12 Mg6 F21 '1 655' . 90.2(2) n
F12 Mg6 F14 '1 655' . 86.6(2) n
F24 Mg6 F21 . . 87.6(2) n
F24 Mg6 F14 . . 87.8(2) n
F21 Mg6 F14 . . 77.11(19) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sr1 F5 '2 665' 2.465(5) n
Sr1 F15 '1 545' 2.477(4) n
Sr1 F21 '1 455' 2.518(4) n
Sr1 F17 '2 565' 2.519(4) n
Sr1 F9 . 2.541(5) n
Sr1 F2 . 2.753(4) n
Sr1 F14 '1 455' 2.761(5) n
Sr1 F12 . 2.794(5) n
Sr1 F23 '2 665' 2.986(5) n
Sr1 F22 . 3.243(6) n
Sr1 F13 '1 545' 3.359(4) n
Sr2 F8 '2 665' 2.456(5) n
Sr2 F6 '2 675' 2.456(4) n
Sr2 F3 . 2.481(5) n
Sr2 F20 '2 665' 2.533(5) n
Sr2 F15 . 2.563(5) n
Sr2 F16 '2 665' 2.625(4) n
Sr2 F4 . 2.648(5) n
Sr2 F5 '2 675' 2.959(4) n
Sr2 F22 . 3.057(5) n
Sr2 F24 '2 665' 3.158(5) n
Sr3 F13 '1 655' 2.392(5) n
Sr3 F21 '1 565' 2.453(4) n
Sr3 F1 . 2.482(5) n
Sr3 F18 '1 655' 2.527(4) n
Sr3 F6 . 2.565(5) n
Sr3 F23 . 2.589(5) n
Sr3 F7 . 2.627(3) n
Sr3 F20 '1 565' 2.685(4) n
Sr3 F19 . 2.695(4) n
Sr4 F5 '2 665' 2.451(5) n
Sr4 F3 '1 545' 2.464(4) n
Sr4 F17 '2 665' 2.474(4) n
Sr4 F24 . 2.559(5) n
Sr4 F21 . 2.565(4) n
Sr4 F9 . 2.590(4) n
Sr4 F14 . 2.674(4) n
Sr4 F1 '1 545' 2.680(4) n
Sr4 F2 . 2.704(5) n
Sr5 F8 '2 665' 2.375(5) n
Sr5 F20 '2 765' 2.441(5) n
Sr5 F18 '2 675' 2.454(4) n
Sr5 F3 . 2.486(5) n
Sr5 F10 . 2.497(5) n
Sr5 F15 '1 655' 2.540(4) n
Sr5 F17 '2 675' 2.724(4) n
Sr5 F16 '2 765' 3.004(5) n
Sr5 F4 . 3.139(4) n
Sr5 F11 '2 665' 3.370(5) n
Sr6 F13 . 2.430(5) n
Sr6 F1 . 2.504(4) n
Sr6 F18 . 2.534(5) n
Sr6 F6 . 2.557(4) n
Sr6 F9 '1 565' 2.559(4) n
Sr6 F11 . 2.727(5) n
Sr6 F7 . 2.773(4) n
Sr6 F22 . 2.836(5) n
Sr6 F19 '1 455' 2.895(4) n
Sr6 F12 . 2.929(4) n
Mg1 F2 . 1.931(5) yes
Mg1 F10 . 1.950(5) yes
Mg1 F1 . 1.978(5) yes
Mg1 F22 . 1.980(5) yes
Mg1 F4 . 1.985(5) yes
Mg1 F3 . 1.994(5) yes
Mg2 F4 '2 664' 1.929(5) yes
Mg2 F5 . 1.959(5) yes
Mg2 F11 . 1.969(4) yes
Mg2 F23 . 1.999(4) yes
Mg2 F6 . 2.010(5) yes
Mg2 F7 . 2.041(5) yes
Mg3 F8 . 1.910(5) yes
Mg3 F7 . 1.966(4) yes
Mg3 F24 . 1.981(5) yes
Mg3 F12 . 1.987(5) yes
Mg3 F2 . 2.011(5) yes
Mg3 F9 . 2.025(5) yes
Mg4 F13 . 1.921(5) yes
Mg4 F14 '1 455' 1.946(5) yes
Mg4 F10 '1 455' 1.973(5) yes
Mg4 F22 . 1.999(6) yes
Mg4 F16 '2 665' 2.012(5) yes
Mg4 F15 . 2.028(5) yes
Mg5 F16 '1 455' 1.934(4) yes
Mg5 F17 . 1.981(5) yes
Mg5 F11 . 1.989(5) yes
Mg5 F19 '1 455' 1.990(5) yes
Mg5 F18 . 2.004(5) yes
Mg5 F23 '1 455' 2.013(5) yes
Mg6 F19 . 1.934(5) yes
Mg6 F20 . 1.987(5) yes
Mg6 F12 '1 655' 1.989(4) yes
Mg6 F24 . 1.989(5) yes
Mg6 F21 . 2.000(5) yes
Mg6 F14 . 2.040(5) yes