Tetramethyltetrathiafulvalenium Bromide Benzonitrile Water Solvate
Honda, Kazumasa; Takasaki, Satoshi; Yamada, Jun-ichi; Nakatsuji, Shin-ichi; Anzai, Hiroyuki; Acta Crystallographica Section C 54 (1998) 261–264; doi:10.1107/S0108270197013905

data_2007023
_publ_section_title
;
 Tetramethyltetrathiafulvalenium Bromide Benzonitrile Water Solvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              261
_journal_page_last               264
_journal_paper_doi               10.1107/S0108270197013905
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac
'2(C10 H12 S4) + , 2 Br - , C7 H5 N , H2 O'
_chemical_formula_moiety         '2(C10 H12 S4), 2 Br, C7 H5 N, H2 O'
_chemical_formula_sum            'C27 H31 Br2 N O S8'
_chemical_formula_weight         801.84
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90.53(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.424(4)
_cell_length_b                   9.689(4)
_cell_length_c                   14.470(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      13.1
_cell_volume                     3283.9(16)
_computing_cell_refinement       'AFC/MSC Diffractometer Control Software'
_computing_data_collection
'AFC/MSC Diffractometer Control Software (Rigaku Corporation, 1988)'
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1994)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
'TEXSAN FINISH (Molecular Structure Corporation, 1995)'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5174
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        -2.38
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.001
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.325
_exptl_absorpt_correction_type   'analytical (de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_meas      1.617
_exptl_crystal_density_method    'flotation in KI aqueous solution'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1624.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.000
_refine_ls_goodness_of_fit_obs   1.320
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1619
_refine_ls_R_factor_obs          .0530
_refine_ls_shift/esd_max         0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0739
_refine_ls_wR_factor_obs         .0597
_reflns_number_observed          2552
_reflns_number_total             5060
_reflns_observed_criterion       >1.0sigma(I)
_cod_data_source_file            ln1035.cif
_cod_data_source_block           TM4C3rTh60_on_RASA-7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00063|Fo|^2^]' 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) + 0.00063|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2019-10-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         400.92
_cod_original_formula_moiety         '(C10 H12 S4), Br, (C7 H5 N)0.5, (H2 O)0.5'
_cod_original_formula_iupac
'(C10 H12 S4) + , Br - , 0.5C7 H5 N , 0.5H2 O'
_cod_original_formula_units_Z            8
_cod_original_cell_volume        3284.0(10)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C13.50 H15.50 Br N0.50 O0.50 S4'
_cod_database_code               2007023