Charge-transfer complexes of <i>N</i>-methyl-and <i>N</i>-ethylcarbazole with 3,5-dinitrobenzonitrile
Hosomi, Hiroyuki; Ohba, Shigeru; Ito, Yoshikatsu; Acta Crystallographica Section C 56 (2000) e147–e148; doi:10.1107/S0108270100003851

data_2010845
_publ_section_title
;
 Charge-transfer complexes of <i>N</i>-methyl-and
 <i>N</i>-ethylcarbazole with 3,5-dinitrobenzonitrile
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e147
_journal_page_last               e148
_journal_paper_doi               10.1107/S0108270100003851
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C14 H13 N1, C7 H3 N3 O4'
_chemical_formula_sum            'C21 H16 N4 O4'
_chemical_formula_weight         388.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.227(2)
_cell_length_b                   6.982(2)
_cell_length_c                   17.435(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      10.0
_cell_volume                     1886.0(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Rigaku AFC5'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .020
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            4482
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        2.8
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .35
_exptl_crystal_size_min          .3
_refine_diff_density_max         .13
_refine_diff_density_min         -.13
_refine_ls_extinction_coef       .0071(10)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   .97
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4322
_refine_ls_R_factor_gt           .064
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0549P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .160
_reflns_number_gt                1585
_reflns_number_total             4322
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0230.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2010845
_cod_database_fobs_code          2010845