<i>o</i>-Chloro- and <i>o</i>-bromobenzonitrile: pseudosymmetry and pseudo-isostructural packing
Britton, Doyle; Acta Crystallographica Section C 63 (2007) o14–o16; doi:10.1107/S0108270106048451

data_2015768
_publ_section_title
;
 <i>o</i>-Chloro- and <i>o</i>-bromobenzonitrile: pseudosymmetry and
 pseudo-isostructural packing
;
_journal_coeditor_code           SQ3046
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o14
_journal_page_last               o16
_journal_paper_doi               10.1107/S0108270106048451
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C7 H4 Cl N'
_chemical_formula_moiety         'C7 H4 Cl N'
_chemical_formula_sum            'C7 H4 Cl N'
_chemical_formula_weight         137.56
_chemical_name_systematic
;
2-chlorobenzonitrile
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 122.96(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.999(4)
_cell_length_b                   3.8410(8)
_cell_length_c                   41.690(8)
_cell_measurement_reflns_used    3716
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      2.5
_cell_volume                     2552.7(13)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
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_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
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_diffrn_ambient_temperature      174(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.052
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_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            27524
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003; Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_refine_ls_number_reflns         5797
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_refine_ls_R_factor_all          0.080
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.041P)^2^+1.039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.093
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_cod_original_cell_volume        2552.7(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015768
_cod_database_fobs_code          2015768