Sb~2~MoO~6~, a Re-examination
Castro, Alicia; Enjalbert, Renée; Galy, Jean; Acta Crystallographica Section C 53 (1997) 1526–1529; doi:10.1107/S0108270197006239

data_2006684
_publ_contact_author
;
Dr Renee Enjalbert
CEMES - CNRS
29 rue Jeanne Marvig
BP 4347
31055  Toulouse Cedex
France
;
_publ_section_title
;
 Sb~2~MoO~6~, a Re-examination
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1526
_journal_page_last               1529
_journal_paper_doi               10.1107/S0108270197006239
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural     Sb2MoO6
_chemical_formula_sum            'Mo O6 Sb2'
_chemical_formula_weight         435.44
_chemical_name_systematic
;
Diantimony - molybdenum - hexaoxide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.33(3)
_cell_angle_beta                 97.03(2)
_cell_angle_gamma                90.19(2)
_cell_formula_units_Z            16
_cell_length_a                   11.192(2)
_cell_length_b                   9.9600(10)
_cell_length_c                   18.282(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.23
_cell_measurement_theta_min      9.11
_cell_volume                     2022.6(5)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4 Express (Enraf-Nonius, 1993)'
_computing_data_reduction        'CADAK (Savariault, 1991)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL96
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD4 Enraf-Nonius'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10164
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  3600
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    13.001
_exptl_absorpt_correction_T_max  0.35
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    5.720
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.094
_refine_diff_density_max         '2.613 e \%A^-3^ at 0.35\%A from Sb2'
_refine_diff_density_min         '-2.853 e \%A^-3^ at 0.78\%A from Sb11'
_refine_ls_extinction_coef       0.0142(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.010
_refine_ls_goodness_of_fit_obs   1.614
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6615
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_restrained_S_obs      1.614
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_obs          .0298
_refine_ls_shift/esd_max         0.073
_refine_ls_shift/esd_mean        0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0509P)^2^+15.6700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1067
_refine_ls_wR_factor_obs         .0967
_reflns_number_observed          2398
_reflns_number_total             6615
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1184.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0509P)^2^+15.6700P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0509P)^2^+15.6700P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Sb2 Mo O6'
_cod_database_code               2006684