#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006202.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_2006202
loop_
_publ_author_name
'Tortelier, J.'
'Gougeon, P.'
_publ_section_title
;
 SmMo~8~O~14~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              668
_journal_page_last               671
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'Mo8 O14 Sm'
_chemical_formula_weight         1141.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1930(4)
_cell_length_b                   9.9973(9)
_cell_length_c                   11.1516(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      11
_cell_volume                     1024.89(13)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4257
_diffrn_reflns_theta_max         45
_diffrn_reflns_theta_min         3.52
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.588
_exptl_absorpt_correction_T_max  0.257
_exptl_absorpt_correction_T_min  0.210
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.318
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.750
_refine_diff_density_min         -1.772
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.25(2)
_refine_ls_extinction_coef       0.00266(7)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.285
_refine_ls_goodness_of_fit_obs   1.299
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         2177
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.285
_refine_ls_restrained_S_obs      1.298
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_obs          0.0202
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0118P)^2^+4.2938P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.0460
_refine_ls_wR_factor_obs         0.0453
_reflns_number_observed          2078
_reflns_number_total             2177
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    du1168.cif
_[local]_cod_data_source_block   smmo8
_[local]_cod_cif_authors_sg_H-M  Aba2
_[local]_cod_chemical_formula_sum_orig 'Sm Mo8 O14'
_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 (52 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2006202
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-x, -y, z'
'x, y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, z+1/2'
'-x, -y+1/2, z+1/2'
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
Sm 0.00675(8) 0.00747(9) 0.00588(8) -0.00097(8) 0.000 0.000
Mo1 0.00238(9) 0.00237(9) 0.00215(10) 0.00020(7) 0.00053(8) -0.00032(8)
Mo2 0.00210(9) 0.00184(10) 0.00197(8) -0.00026(7) 0.00012(8) -0.00002(9)
Mo3 0.00267(9) 0.00291(9) 0.00197(9) 0.00108(7) 0.00000(8) -0.00005(9)
Mo4 0.00313(9) 0.00245(10) 0.00194(9) -0.00020(8) 0.00007(8) 0.00004(8)
O1 0.0060(9) 0.0034(9) 0.0026(10) -0.0013(8) 0.0022(8) -0.0006(7)
O2 0.0059(8) 0.0062(8) 0.0054(8) 0.0010(10) -0.0024(9) -0.0023(9)
O3 0.0053(9) 0.0039(8) 0.0059(8) -0.0008(7) 0.0011(8) -0.0008(8)
O4 0.0052(9) 0.0048(9) 0.0051(10) -0.0025(7) -0.0005(8) 0.0011(8)
O5 0.0033(9) 0.0039(8) 0.0056(9) 0.0001(6) -0.0008(8) 0.0000(9)
O6 0.0040(8) 0.0034(8) 0.0042(8) 0.0016(7) -0.0001(8) -0.0004(7)
O7 0.0047(12) 0.0077(15) 0.0029(12) 0.0024(13) 0.000 0.000
O8 0.0053(12) 0.0057(13) 0.0024(12) -0.0029(12) 0.000 0.000
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Sm 0.0000 0.0000 0.50218(6) 0.00670(5) Uani d S 1 Sm
Mo1 0.12032(3) -0.07458(3) 0.83730(3) 0.00230(4) Uani d . 1 Mo
Mo2 0.12036(3) 0.16105(3) -0.03946(3) 0.00197(4) Uani d . 1 Mo
Mo3 0.12407(3) -0.08471(3) 0.08047(3) 0.00252(4) Uani d . 1 Mo
Mo4 0.12508(3) 0.66408(3) 0.69328(3) 0.00251(5) Uani d . 1 Mo
O1 0.2405(4) 0.3290(3) 0.2020(3) 0.0040(4) Uani d . 1 O
O2 0.2463(4) 0.0809(3) 0.3309(3) 0.0058(4) Uani d . 1 O
O3 0.0123(3) 0.2528(3) 0.3325(3) 0.0051(4) Uani d . 1 O
O4 0.2335(3) 0.3443(3) 0.9558(3) 0.0050(4) Uani d . 1 O
O5 0.2672(3) 0.0740(3) 0.0754(3) 0.0043(4) Uani d . 1 O
O6 -0.0111(3) 0.2642(3) 0.0749(3) 0.0038(3) Uani d . 1 O
O7 0.0000 0.0000 0.7099(4) 0.0051(6) Uani d S 1 O
O8 0.0000 0.0000 0.2268(4) 0.0045(5) Uani d S 1 O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Sm O7 . 2.316(4) yes
Sm O5 7_545 2.407(3) yes
Sm O5 6_445 2.407(3) yes
Sm O6 8 2.494(3) yes
Sm O6 5_545 2.494(3) yes
Sm O4 8_554 2.702(3) yes
Sm O4 5_544 2.702(3) yes
Sm O2 4 3.071(4) yes
Sm O2 . 3.071(4) yes
Sm O8 . 3.071(4) yes
Sm O3 4 3.159(3) yes
Sm O3 . 3.159(3) yes
Sm Mo2 8 3.5948(4) ?
Sm Mo2 5_545 3.5948(4) ?
Mo1 O7 . 1.949(3) yes
Mo1 O2 7_545 1.981(3) yes
Mo1 O3 5_545 1.992(3) yes
Mo1 O4 3_545 2.052(3) yes
Mo1 O1 5_545 2.104(3) yes
Mo1 Mo1 4 2.6678(6) yes
Mo1 Mo3 1_556 2.7138(5) yes
Mo1 Mo2 1_556 2.7272(5) yes
Mo1 Mo2 4_556 2.7444(4) yes
Mo1 Mo4 1_545 3.0672(5) yes
Mo1 Sm 6_545 4.0149(5) ?
Mo2 O6 . 2.037(3) yes
Mo2 O5 . 2.054(3) yes
Mo2 O2 7_544 2.058(3) yes
Mo2 O3 8_554 2.066(3) yes
Mo2 O4 1_554 2.107(3) yes
Mo2 Mo4 5_544 2.5959(5) yes
Mo2 Mo3 4 2.7240(4) yes
Mo2 Mo1 1_554 2.7272(5) yes
Mo2 Mo1 4_554 2.7444(4) yes
Mo2 Mo3 . 2.7976(5) yes
Mo2 Sm 5_554 3.5948(4) ?
Mo2 Sm 6_544 3.8715(3) ?
Mo3 O1 3_545 2.032(3) yes
Mo3 O4 3_544 2.037(3) yes
Mo3 O5 . 2.062(3) yes
Mo3 O6 4 2.074(3) yes
Mo3 O8 . 2.163(3) yes
Mo3 Mo1 1_554 2.7138(5) yes
Mo3 Mo2 4 2.7240(4) yes
Mo3 Mo4 8_554 2.7310(5) yes
Mo3 Mo4 5_544 2.7873(5) yes
Mo3 Mo2 . 2.7976(5) yes
Mo3 Mo3 4 2.8413(6) yes
Mo3 Sm 6_544 3.6637(4) ?
Mo4 O1 5 1.964(3) yes
Mo4 O8 5 2.0378(8) yes
Mo4 O5 5 2.060(3) yes
Mo4 O3 5 2.067(3) yes
Mo4 O2 5 2.071(3) yes
Mo4 O6 5 2.077(3) yes
Mo4 Mo2 5 2.5959(5) yes
Mo4 Mo3 8 2.7310(5) yes
Mo4 Mo3 5 2.7873(5) yes
Mo4 Mo1 1_565 3.0672(5) ?
Mo4 Sm 5 3.9849(8) ?
Mo4 Sm 1_565 4.1402(6) ?
O1 Mo4 5_544 1.964(3) ?
O1 Mo3 3 2.032(3) ?
O1 Mo1 5_554 2.104(3) ?
O2 Mo1 7_544 1.981(3) ?
O2 Mo2 7_545 2.058(3) ?
O2 Mo4 5_544 2.071(3) ?
O3 Mo1 5_554 1.992(3) ?
O3 Mo2 8 2.066(3) ?
O3 Mo4 5_544 2.067(3) ?
O4 Mo3 3_556 2.037(3) ?
O4 Mo1 3 2.052(3) ?
O4 Mo2 1_556 2.107(3) ?
O4 Sm 5 2.702(3) ?
O5 Mo4 5_544 2.060(3) ?
O5 Sm 6_544 2.407(3) ?
O6 Mo3 4 2.074(3) ?
O6 Mo4 5_544 2.077(3) ?
O6 Sm 5_554 2.494(3) ?
O7 Mo1 4 1.949(3) ?
O8 Mo4 8_554 2.0378(8) ?
O8 Mo4 5_544 2.0378(8) ?
O8 Mo3 4 2.163(3) ?