Cs~2~Mo~3~O~10~
Enjalbert, Renée; Guinneton, Frédéric; Galy, Jean; Acta Crystallographica Section C 55 (1999) 273–276; doi:10.1107/S0108270198012979

data_2008294
_publ_section_title
;
 Cs~2~Mo~3~O~10~
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              273
_journal_page_last               276
_journal_paper_doi               10.1107/S0108270198012979
_journal_volume                  55
_journal_year                    1999
_chemical_formula_structural     'Cs2 Mo3 O10'
_chemical_formula_sum            'Cs2 Mo3 O10'
_chemical_formula_weight         713.64
_chemical_name_systematic        ' dicesium trimolybdate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4650(10)
_cell_length_b                   8.3997(4)
_cell_length_c                   9.4614(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.23
_cell_measurement_theta_min      5.89
_cell_volume                     1139.10(11)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'CADAK (Savariault, 1991)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL96
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2452
_diffrn_reflns_theta_max         34.88
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    9.581
_exptl_absorpt_correction_T_max  0.608
_exptl_absorpt_correction_T_min  0.374
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.052
_refine_diff_density_max         '2.23 e \%A^-3^ (0.78\%A from Cs)'
_refine_diff_density_min         '-1.50 e \%A^-3^ (0.71\%A from Mo2)'
_refine_ls_extinction_coef       0.00043(9)
_refine_ls_extinction_method     SHELXL96
_refine_ls_goodness_of_fit_all   1.079
_refine_ls_goodness_of_fit_obs   1.165
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         2452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_restrained_S_obs      1.165
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0409P)^2^+6.8260P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.079
_refine_ls_wR_factor_obs         0.075
_reflns_number_observed          1940
_reflns_number_total             2452
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            sk1225.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0409P)^2^+6.8260P] 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^)+(0.0409P)^2^+6.8260P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008294