3,3'-Dimethyl-4,4'-diphenyl-2,2',5,5'-tetrathiafulvalenium hexamolybdate, 2(C~20~H~16~S~4~^+^)[Mo~6~O~19~]^2{-^}
Triki, S.; Ouahab, L.; Fabre, J.M.; Acta Crystallographica Section C 50 (1994) 219–221; doi:10.1107/S0108270193007292

data_2009490
_publ_section_title
;
 3,3'-Dimethyl-4,4'-diphenyl-2,2',5,5'-tetrathiafulvalenium
 hexamolybdate, 2(C~20~H~16~S~4~^+^)[Mo~6~O~19~]^2{-^}
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              219
_journal_page_last               221
_journal_paper_doi               10.1107/S0108270193007292
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C40 H32 S8,Mo6 O19'
_chemical_formula_sum            'C40 H32 Mo6 O19 S8'
_chemical_formula_weight         1648.84
_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                113.10(4)
_cell_angle_beta                 96.80(3)
_cell_angle_gamma                90.26(2)
_cell_formula_units_Z            1
_cell_length_a                   9.620(3)
_cell_length_b                   11.051(2)
_cell_length_c                   13.017(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7
_cell_volume                     1262.0(7)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4732
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.8026
_exptl_absorpt_correction_T_max  1.175
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.170
_exptl_crystal_description       Rhombohedral
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.173
_refine_ls_extinction_coef       'g = 3.623 x 10^-8^'
_refine_ls_extinction_method     '|F~calc~|(1 + gI~c~)^-1^'
_refine_ls_goodness_of_fit_obs   0.855
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     353
_refine_ls_number_reflns         2641
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s(I)^2^ + (0.07F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          2641
_reflns_number_total             4150
_reflns_observed_criterion       I>=3\s
_cod_data_source_file            pa1043.cif
_cod_data_source_block           pa1043_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/[\s(I)^2^ +
(0.07F~o~^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s(I)^2^ + (0.07F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1261.9
_cod_database_code               2009490