Charge-transfer complexes of 4-(dimethylamino)pyridine with 2,4-, 3,4- and 3,5-dinitrobenzoic acid
Hosomi, Hiroyuki; Ohba, Shigeru; Ito, Yoshikatsu; Acta Crystallographica Section C 56 (2000) e149–e150; doi:10.1107/S0108270100003863

data_2010847
_publ_section_title
;
 Charge-transfer complexes of 4-(dimethylamino)pyridine with 2,4-, 3,4-
 and 3,5-dinitrobenzoic acid
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e149
_journal_page_last               e150
_journal_paper_doi               10.1107/S0108270100003863
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C7 H11 N2 1+, C7 H3 N2 O6 1-'
_chemical_formula_sum            'C14 H14 N4 O6'
_chemical_formula_weight         334.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.102(2)
_cell_length_b                   7.7340(10)
_cell_length_c                   24.2180(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.0
_cell_volume                     1509.8(4)
_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  .005
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            3708
_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    .117
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .3
_refine_diff_density_max         .21
_refine_diff_density_min         -.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3468
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0516P)^2^+0.3113P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .112
_reflns_number_gt                2383
_reflns_number_total             3468
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0231.cif
_cod_data_source_block           II
_cod_original_cell_volume        1509.7(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C14 H14 N4 O6 '
_cod_database_code               2010847
_cod_database_fobs_code          2010847