3-Aminobenzonitrile–3,5-dinitrobenzoic acid (1/1)
Ding, Xuehua; Wang, Shi; He, Wenrui; Huang, Wei; Acta Crystallographica Section E 67 (2011) o2833–; doi:10.1107/S1600536811039870

data_2232372
_publ_section_title
;
 3-Aminobenzonitrile--3,5-dinitrobenzoic acid (1/1)
;
_journal_coeditor_code           KP2355
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2833
_journal_paper_doi               10.1107/S1600536811039870
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C7 H6 N2, C7 H4 N2 O6'
_chemical_formula_moiety         'C7 H6 N2, C7 H4 N2 O6'
_chemical_formula_sum            'C14 H10 N4 O6'
_chemical_formula_weight         330.26
_chemical_name_systematic
;
3-Aminobenzonitrile--3,5-dinitrobenzoic acid (1/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.01(3)
_cell_angle_beta                 91.90(3)
_cell_angle_gamma                93.37(3)
_cell_formula_units_Z            4
_cell_length_a                   7.4547(15)
_cell_length_b                   14.260(3)
_cell_length_c                   14.845(3)
_cell_measurement_reflns_used    6830
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.0
_cell_volume                     1496.0(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15550
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                3195
_reflns_number_total             6830
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2355.cif
_cod_data_source_block           I
_cod_original_cell_volume        1496.0(5)
_cod_database_code               2232372
_cod_database_fobs_code          2232372