Two Original Infinite Chains in the New Caesium Tetramolybdate Compound Cs~2~Mo~4~O~13~
Marrot, J.; Savariault, J.-M.; Acta Crystallographica Section C 51 (1995) 2201–2205; doi:10.1107/S0108270195004811

data_2004122
_publ_section_title
;
 Two Original Infinite Chains in the New Caesium Tetramolybdate
 Compound Cs~2~Mo~4~O~13~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2201
_journal_page_last               2205
_journal_paper_doi               10.1107/S0108270195004811
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'Cs2 Mo4 O13'
_chemical_formula_sum            'Cs2 Mo4 O13'
_chemical_formula_weight         857.56
_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'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 92.94(5)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   45.92(5)
_cell_length_b                   10.418(3)
_cell_length_c                   7.923(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.16
_cell_measurement_theta_min      11.24
_cell_volume                     3785(6)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'CADAK (Savariault, 1991a)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       82
_diffrn_reflns_limit_h_min       -82
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12923
_diffrn_reflns_theta_max         40.0
_diffrn_standards_decay_%        -2.9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.63
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_correction_T_min  0.308
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.52
_exptl_crystal_density_meas      4.45(5)
_exptl_crystal_description       'elongated plate'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.07
_refine_diff_density_min         -2.51
_refine_ls_extinction_coef       0.00019
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_obs   1.161
_refine_ls_hydrogen_treatment    'No H atoms'
_refine_ls_number_parameters     259
_refine_ls_number_reflns         7144
_refine_ls_R_factor_obs          0.066
_refine_ls_shift/esd_max         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0915P)^2^+12.24P] P=[max(Fo^2^,0)+2F~c~^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.160
_reflns_number_observed          8116
_reflns_number_total             7731
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            du1116.cif
_cod_data_source_block           du1116a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '
1/[\s^2^(Fo^2^)+(0.0915P)^2^+12.24P] P=[max(Fo^2^,0)+2F~c~^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^)+(0.0915P)^2^+12.24P] P=[max(Fo^2^,0)+2F~c~^2^]/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3785(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004122