Structure of the tetrakis(2,2',5,5'-tetrathiafulvalene) hexatungstate acetonitrile solvate salt (TTF)~4~W~6~O~19~.0.5(CH~3~CN)
Triki, S.; Ouahab, L.; Grandjean, D.; Acta Crystallographica Section C 49 (1993) 132–135; doi:10.1107/S0108270192008643

data_2002084
_publ_section_title
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 Structure of the tetrakis(2,2',5,5'-tetrathiafulvalene) hexatungstate
 acetonitrile solvate salt (TTF)~4~W~6~O~19~.0.5(CH~3~CN)
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              132
_journal_page_last               135
_journal_paper_doi               10.1107/S0108270192008643
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C26 H18 N O19 S16 W6'
_chemical_formula_weight         2262.50
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 100.75(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.399(6)
_cell_length_b                   20.51(2)
_cell_length_c                   16.817(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      10
_cell_measurement_theta_min      7.5
_cell_volume                     4879(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8964
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <4
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    15.128
_exptl_absorpt_correction_T_max  1.250
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   'empirical (DIFABS: Walker & Stuart, 1983)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.08
_exptl_crystal_description       needles
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.461
_refine_diff_density_min         -1.096
_refine_ls_extinction_coef       g=1.517E-8
_refine_ls_goodness_of_fit_obs   1.045
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     620
_refine_ls_number_reflns         4010
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s(I)^2^+(0.06F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          4010
_reflns_number_total             8636
_reflns_observed_criterion       I>=3\s
_cod_data_source_file            pa1021.cif
_cod_data_source_block           pa1021_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
4F~o~^2^/[\s(I)^2^+(0.06F~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^+(0.06F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4879
_cod_original_sg_symbol_Hall     '-P 2y1'
_cod_original_sg_symbol_H-M      'P 1 21/m 1'
_cod_original_formula_sum        'C26 H18 N1 O19 S16 W6'
_cod_database_code               2002084