2-Chloro-4-nitrobenzoic acid–quinoline (1/1)
Gotoh, Kazuma; Ishida, Hiroyuki; Acta Crystallographica Section E 67 (2011) o2883–; doi:10.1107/S160053681104075X

data_2232384
_publ_section_title
;
 2-Chloro-4-nitrobenzoic acid--quinoline (1/1)
;
_journal_coeditor_code           LH5345
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2883
_journal_paper_doi               10.1107/S160053681104075X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C9 H7 N, C7 H4 Cl N O4'
_chemical_formula_moiety         'C9 H7 N, C7 H4 Cl N O4'
_chemical_formula_sum            'C16 H11 Cl N2 O4'
_chemical_formula_weight         330.73
_chemical_name_systematic
;
2-Chloro-4-nitrobenzoic acid--quinoline (1/1)
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   31.125(3)
_cell_length_b                   3.7560(3)
_cell_length_c                   12.3615(12)
_cell_measurement_reflns_used    13096
_cell_measurement_temperature    185.0(10)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      3.1
_cell_volume                     1445.1(2)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku/MSC, 2004)'
_computing_data_collection       'PROCESS-AUTO (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'CrystalStructure (Rigaku/MSC, 2004) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      185.0(10)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17044
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.94
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>NUMABS</i>; Higashi, 1999)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             680.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.246
_refine_ls_abs_structure_details 'Flack (1983), 1989 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0315P)^2^+0.3405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                3681
_reflns_number_total             4166
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5345.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C16 H11 Cl N2 O4 '
_cod_database_code               2232384
_cod_database_fobs_code          2232384