Two-component molecular crystals from <i>N</i>-heteroaromatics and nitrobenzoic acids
Hashizume, Daisuke; Iegaki, Masataka; Yasui, Masanori; Iwasaki, Fujiko; Meng, Jiben; Wen, Zhong; Matsuura, Teruo; Acta Crystallographica Section C 57 (2001) 1067–1072; doi:10.1107/S0108270101009118

data_2012221
_publ_section_title
;
 Two-component molecular crystals from <i>N</i>-heteroaromatics and
 nitrobenzoic acids
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1067
_journal_page_last               1072
_journal_paper_doi               10.1107/S0108270101009118
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C6 H5 N3 , C7 H5 N O4'
_chemical_formula_sum            'C13 H10 N4 O4'
_chemical_formula_weight         286.25
_chemical_melting_point          406.2(3)
_chemical_name_systematic
;
 Benzotriazole 3-nitrobenzoic acid clathrate
;
_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                 105.400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.342(3)
_cell_length_b                   5.2180(10)
_cell_length_c                   18.161(4)
_cell_measurement_reflns_used    1254
_cell_measurement_temperature    297
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.62
_cell_volume                     1310.3(5)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'DIP3000 Control Programs (MacScience, 1992)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      297
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full .905
_diffrn_measured_fraction_theta_max .905
_diffrn_measurement_device_type  'MacScience DIP3000'
_diffrn_measurement_method       Weissenberg
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .030
_diffrn_reflns_av_sigmaI/netI    .050
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12254
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .111
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .28
_refine_diff_density_min         -.29
_refine_ls_extinction_coef       .015(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          .123
_refine_ls_R_factor_gt           .072
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0593P)^2^+1.2302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .184
_reflns_number_gt                1486
_reflns_number_total             2465
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1039.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '406.0-406.5' was changed to
'406.2(3)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '406.0-406.5' was changed to
'406.2(3)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2012221
_cod_database_fobs_code          2012221