#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005333.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_2005333
loop_
_publ_author_name
'Chen, J.-T.'
'Guo, G.-C.'
'Huang, J.-S.'
'Zhang, Q.-E.'
_publ_section_title
;
 La~3~(Si~2~O~7~)Cl~3~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2123
_journal_page_last               2125
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'La3 Si2 O7 Cl3'
_chemical_formula_sum            'Cl3 La3 O7 Si2'
_chemical_formula_weight         691.26
_chemical_name_systematic
;
Trilanthanum Trichloride Pyrosilicate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_audit_creation_method           from_GCIF_by_our_laboratory
_cell_angle_alpha                90
_cell_angle_beta                 108.87(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.364(8)
_cell_length_b                   12.148(9)
_cell_length_c                   7.922(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     488.5(9)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection
'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'GCIF, local program'
_computing_structure_refinement  MolEN
_computing_structure_solution    'MITHRIL (Gilmore, 1983)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2424
_diffrn_reflns_theta_max         35.0
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.03
_exptl_absorpt_correction_T_max  0.27
_exptl_absorpt_correction_T_min  0.11
_exptl_absorpt_correction_type
'sphere and \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.70
_exptl_crystal_density_meas      none
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.54
_refine_diff_density_min         -3.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.50
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2084
_refine_ls_R_factor_obs          .0605
_refine_ls_shift/esd_max         0.0052
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 1/[\s^2^(F) + (0.030F)^2^ + 1.0]-F'
_refine_ls_wR_factor_obs         .0918
_reflns_number_observed          2084
_reflns_number_total             2242
_reflns_observed_criterion       refl_observed_if_I_>3.0_sigma(I)
_[local]_cod_data_source_file    br1087.cif
_[local]_cod_data_source_block   BR1087
_[local]_cod_cif_authors_sg_H-M  'P 21'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (36
times).

'_geom_angle_publ_flag' value 'No' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (30 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2005333
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
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
La(1) .0063(3) .0057(4) .0059(3) -.0008(3) .0018(3) .0001(3)
La(2) .0060(3) .0082(4) .0068(3) -.0006(3) .0015(3) -.0008(3)
La(3) .0048(3) .0055(4) .0049(3) .0001(3) .0014(2) .0004(3)
Cl(1) .0080(10) .014(2) .013(2) .000(2) .0010(10) -.003(2)
Cl(2) .011(2) .012(2) .011(2) .001(2) .0040(10) .000(2)
Cl(3) .010(2) .011(2) .009(2) -.0020(10) .0030(10) -.0010(10)
Si(1) .004(2) .006(2) .007(2) .000(2) .0020(10) -.001(2)
Si(2) .004(2) .004(2) .010(2) .000(2) .0020(10) -.001(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
La(1) 0.4336(2) 0.25 0.29970(10) 0.0060(2) Uani 1.00
La(2) 0.9801(2) 0.49430(10) 0.57950(10) 0.0071(2) Uani 1.00
La(3) 0.7144(2) 0.47040(10) 1.02890(10) 0.0051(2) Uani 1.00
Cl(1) 0.9890(10) 0.2460(5) 0.5067(8) 0.0121(9) Uani 1.00
Cl(2) 0.1630(10) 0.3689(5) -0.0592(7) 0.0110(10) Uani 1.00
Cl(3) 0.5430(10) 0.3751(5) 0.6639(7) 0.0100(10) Uani 1.00
Si(1) 0.3920(10) 0.5447(5) 0.3161(8) 0.0050(10) Uani 1.00
Si(2) 0.7820(10) 0.1567(5) 0.0653(8) 0.0060(10) Uani 1.00
O(1) 0.442(3) 0.105(2) 0.505(2) 0.013(3) Uiso 1.00
O(2) 0.641(3) 0.0900(10) 0.187(2) 0.009(3) Uiso 1.00
O(3) 0.585(3) 0.4450(10) 0.306(2) 0.008(3) Uiso 1.00
O(4) 0.089(3) 0.1180(10) 0.127(2) 0.007(2) Uiso 1.00
O(5) 0.104(3) 0.503(2) 0.310(2) 0.011(3) Uiso 1.00
O(6) 0.378(3) 0.617(2) 0.138(2) 0.010(3) Uiso 1.00
O(7) 0.733(3) 0.284(2) 0.095(2) 0.011(3) Uiso 1.00
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
La(1) Cl(1) La(1) 1_555 1_655 119.6(2) no
La(1) Cl(1) La(2) 1_555 1_555 90.8(2) no
La(1) Cl(1) La(2) 1_555 2_746 90.6(2) no
La(1) Cl(1) La(2) 1_655 1_555 97.8(2) no
La(1) Cl(1) La(2) 1_655 2_746 79.0(2) no
La(2) Cl(1) La(2) 1_555 2_746 176.8(2) no
La(1) Cl(2) La(2) 1_555 1_454 171.0(2) no
La(1) Cl(2) La(3) 1_555 1_454 98.7(2) no
La(1) Cl(2) La(3) 1_555 1_554 81.20(10) no
La(2) Cl(2) La(3) 1_454 1_454 88.60(10) no
La(2) Cl(2) La(3) 1_454 1_554 90.4(2) no
La(3) Cl(2) La(3) 1_454 1_554 124.9(2) no
La(1) Cl(3) La(2) 1_555 1_455 98.20(10) no
La(1) Cl(3) La(2) 1_555 1_555 87.5(2) no
La(1) Cl(3) La(3) 1_555 1_555 171.4(2) no
La(2) Cl(3) La(2) 1_455 1_555 118.9(2) no
La(2) Cl(3) La(3) 1_455 1_555 90.1(2) no
La(2) Cl(3) La(3) 1_555 1_555 90.60(10) no
La(1) O(1) La(2) 1_555 2_646 113.2(6) no
La(1) O(1) Si(1) 1_555 2_646 146.0(10) no
La(2) O(1) Si(1) 2_646 2_646 100.5(9) no
La(1) O(2) La(2) 1_555 2_746 115.5(6) no
La(1) O(2) La(3) 1_555 2_646 110.5(6) no
La(1) O(2) Si(2) 1_555 1_555 99.4(8) no
La(2) O(2) La(3) 2_746 2_646 118.4(7) no
La(2) O(2) Si(2) 2_746 1_555 104.3(8) no
La(3) O(2) Si(2) 2_646 1_555 106.1(8) no
La(1) O(3) La(2) 1_555 1_555 114.5(6) no
La(1) O(3) La(3) 1_555 1_554 106.2(6) no
La(1) O(3) Si(1) 1_555 1_555 120.5(9) no
La(2) O(3) La(3) 1_555 1_554 108.6(6) no
La(2) O(3) Si(1) 1_555 1_555 98.5(7) no
La(3) O(3) Si(1) 1_554 1_555 108.0(8) no
La(1) O(4) La(2) 1_555 2_646 99.0(5) no
La(1) O(4) La(3) 1_555 2_646 111.4(6) no
La(1) O(4) Si(2) 1_555 1_455 118.3(9) no
La(2) O(4) La(3) 2_646 2_646 101.8(5) no
La(2) O(4) Si(2) 2_646 1_455 90.6(8) no
La(3) O(4) Si(2) 2_646 1_455 126.0(8) no
La(2) O(5) La(3) 1_455 1_454 112.5(7) no
La(2) O(5) Si(1) 1_455 1_555 121.0(8) no
La(3) O(5) Si(1) 1_454 1_555 126.0(10) no
La(3) O(6) Si(1) 1_554 1_555 94.1(8) no
La(3) O(6) Si(2) 1_554 2_655 93.8(9) no
Si(1) O(6) Si(2) 1_555 2_655 150.0(10) no
La(1) O(7) La(3) 1_555 1_554 107.4(7) no
La(1) O(7) Si(2) 1_555 1_555 95.4(9) no
La(3) O(7) Si(2) 1_554 1_555 156.0(10) no
O(1) Si(1) O(3) 2_656 . 102.2(9) yes
O(1) Si(1) O(5) 2_656 . 115.0(10) yes
O(1) Si(1) O(6) 2_656 . 112.0(10) yes
O(3) Si(1) O(5) . . 112.0(10) yes
O(3) Si(1) O(6) . . 102.0(10) yes
O(5) Si(1) O(6) . . 111.3(9) yes
O(2) Si(2) O(4) . 1_655 107.2(9) yes
O(2) Si(2) O(6) . 2_645 103.9(9) yes
O(2) Si(2) O(7) . . 106.0(10) yes
O(4) Si(2) O(6) 1_655 2_645 111.0(10) yes
O(4) Si(2) O(7) 1_655 . 115.7(9) yes
O(6) Si(2) O(7) 2_645 . 112.0(9) yes
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
La(1) Cl(1) 1_455 3.304(7) yes
La(1) Cl(1) 1_555 2.898(6) yes
La(1) Cl(2) 1_555 3.100(6) yes
La(1) Cl(3) 1_555 3.144(6) yes
La(1) O(1) 1_555 2.38(2) yes
La(1) O(2) 1_555 2.55(2) yes
La(1) O(3) 1_555 2.49(2) yes
La(1) O(4) 1_555 2.500(10) yes
La(1) O(7) 1_555 2.66(2) yes
La(2) Cl(1) 1_555 3.075(7) yes
La(2) Cl(1) 2_756 3.148(7) yes
La(2) Cl(2) 1_656 3.108(6) yes
La(2) Cl(3) 1_555 3.009(7) yes
La(2) Cl(3) 1_655 3.218(7) yes
La(2) O(1) 2_656 2.53(2) yes
La(2) O(2) 2_756 2.540(10) yes
La(2) O(3) 1_555 2.570(10) yes
La(2) O(4) 2_656 2.89(2) yes
La(2) O(5) 1_655 2.44(2) yes
La(3) Cl(2) 1_556 3.070(7) yes
La(3) Cl(2) 1_656 2.980(7) yes
La(3) Cl(3) 1_555 2.970(6) yes
La(3) O(2) 2_656 2.560(10) yes
La(3) O(3) 1_556 2.53(2) yes
La(3) O(4) 2_656 2.58(2) yes
La(3) O(5) 1_656 2.540(10) yes
La(3) O(6) 1_556 2.86(2) yes
La(3) O(7) 1_556 2.31(2) yes
Si(1) O(1) 2_656 1.59(2) yes
Si(1) O(3) 1_555 1.61(2) yes
Si(1) O(5) 1_555 1.61(2) yes
Si(1) O(6) 1_555 1.64(2) yes
Si(2) O(2) 1_555 1.62(2) yes
Si(2) O(4) 1_655 1.63(2) yes
Si(2) O(6) 2_645 1.64(2) yes
Si(2) O(7) 1_555 1.60(2) yes