Structure of the bis(7,7,8,8-tetracyano-<i>p</i>-quinodimethane)–4-(benzylmethylaminomethyl)-2,2',5,5'-tetrathiafulvalene charge-transfer complex
Triki, S.; Ouahab, L.; Grandjean, D.; Garin, J.; Uriel, S.; Fabre, J. M.; Acta Crystallographica Section C 49 (1993) 1184–1187; doi:10.1107/S0108270192013313

data_2001631
_publ_section_title
;Structure of the
 bis(7,7,8,8-tetracyano-<i>p</i>-quinodimethane)--4-(benzylmethylaminomethyl)-2,2',5,5'-tetrathiafulvalene
 charge-transfer complex
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1184
_journal_page_last               1187
_journal_paper_doi               10.1107/S0108270192013313
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C15 H15 N1 S4,2(C12 H4 N4)'
_chemical_formula_sum            'C39 H23 N9 S4'
_chemical_formula_weight         745.93
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                79.46(2)
_cell_angle_beta                 87.60(5)
_cell_angle_gamma                79.92(4)
_cell_formula_units_Z            2
_cell_length_a                   7.6810(10)
_cell_length_b                   14.758(2)
_cell_length_c                   16.377(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7.5
_cell_volume                     1796.8(6)
_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  0.018
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6705
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  1.329
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.087
_refine_ls_extinction_coef       g=1.445E-7
_refine_ls_extinction_method     |F~c~|(1+gI~c~)^-1^
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     562
_refine_ls_number_reflns         3505
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.16
_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         0.049
_reflns_number_observed          3505
_reflns_number_total             5665
_reflns_observed_criterion       I>=3\s
_cod_data_source_file            pa1030.cif
_cod_data_source_block           pa1030_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        1796.8
_cod_database_code               2001631