Charge-transfer complexes of <i>N</i>-methyl-, <i>N</i>-isopropyl-, <i>N</i>-butyl- and <i>N</i>-isobutylcarbazole with 3,5-dinitrobenzoic acid
Hosomi, Hiroyuki; Ohba, Shigeru; Ito, Yoshikatsu; Acta Crystallographica Section C 56 (2000) e144–e146; doi:10.1107/S010827010000384X

data_2010843
_publ_section_title
;
 Charge-transfer complexes of <i>N</i>-methyl-, <i>N</i>-isopropyl-,
 <i>N</i>-butyl- and <i>N</i>-isobutylcarbazole with 3,5-dinitrobenzoic
 acid
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e144
_journal_page_last               e146
_journal_paper_doi               10.1107/S010827010000384X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C16 H17 N1, C7 H4 N2 O6'
_chemical_formula_sum            'C23 H21 N3 O6'
_chemical_formula_weight         435.44
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.540(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.212(2)
_cell_length_b                   31.924(2)
_cell_length_c                   8.4380(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      14.7
_cell_measurement_theta_min      12.3
_cell_volume                     2120.6(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    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .006
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5184
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .3
_refine_diff_density_max         .20
_refine_diff_density_min         -.25
_refine_ls_extinction_coef       .0044(7)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.03
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4864
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0409P)^2^+1.8479P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .165
_reflns_number_gt                2811
_reflns_number_total             4864
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0229.cif
_cod_data_source_block           IV
_cod_original_cell_volume        2120.5(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010843
_cod_database_fobs_code          2010843