Cs~6~[Mo~7~O~24~].7H~2~O
Kortz, U.; Pope, M. T.; Acta Crystallographica Section C 51 (1995) 1717–1719; doi:10.1107/S010827019500494X

data_2003877
_publ_section_title
;
 Cs~6~[Mo~7~O~24~].7H~2~O
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1717
_journal_page_last               1719
_journal_paper_doi               10.1107/S010827019500494X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Cs6 H14 Mo7 O31'
_chemical_formula_weight         1979.0
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                106.350(10)
_cell_angle_beta                 105.140(10)
_cell_angle_gamma                98.660(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6710(10)
_cell_length_b                   11.2180(10)
_cell_length_c                   15.953(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5
_cell_volume                     1716.3(4)
_computing_molecular_graphics    'SCHAKAL92 (Keller, 1992)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_diffrn_measurement_device       'Siemens P4/RA'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0608
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -01
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -012
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -018
_diffrn_reflns_number            6983
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.843
_exptl_absorpt_correction_type   'empirical (\y scans)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.830
_exptl_crystal_description       block
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .2
_refine_diff_density_max         2.988
_refine_diff_density_min         -02.044
_refine_ls_extinction_coef       .0067(3)
_refine_ls_extinction_method
'[1+0.001\cF~c~^2^\l^3^/sin2\q]^-1/4^ (SHELX93; Sheldrick, 1993)'
_refine_ls_goodness_of_fit_obs   1.123
_refine_ls_hydrogen_treatment    'No H atoms included'
_refine_ls_number_parameters     243
_refine_ls_number_reflns         5638
_refine_ls_R_factor_obs          .050
_refine_ls_shift/esd_max         .006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.0583P)^2^+35.1P] where P = [max(F~o~^2^,0)+2F~c~^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .132
_reflns_number_observed          5638
_reflns_number_total             5930
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            br1105.cif
_cod_data_source_block           br1105a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s^2^(F~o~^2^)+(0.0583P)^2^+35.1P] where P =
[max(F~o~^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^(F~o~^2^)+(0.0583P)^2^+35.1P] where P =
[max(F~o~^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        1716.3(3)
_cod_original_formula_sum        'H14 Cs6 Mo7 O31'
_cod_database_code               2003877