2-Chlorobenzimidazole
Panneerselvam, K.; Soriano-García, M.; Acta Crystallographica Section C 52 (1996) 1799–1801; doi:10.1107/S0108270195017203

data_2005184
_publ_section_title
;
 2-Chlorobenzimidazole
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1799
_journal_page_last               1801
_journal_paper_doi               10.1107/S0108270195017203
_journal_volume                  52
_journal_year                    1996
_chemical_formula_structural     'C7 H5 Cl1 N2'
_chemical_formula_sum            'C7 H5 Cl N2'
_chemical_formula_weight         152.58
_chemical_name_common            2-chlorobenzimidazole
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.937(4)
_cell_length_b                   9.192(1)
_cell_length_c                   14.417(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      15
_cell_volume                     1316.9(6)
_computing_cell_refinement       'XSCANS (Siemens, 1991)'
_computing_data_collection       'P4 diffractometer software'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'P4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            779
_diffrn_reflns_theta_max         56.74
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.385
_exptl_absorpt_correction_T_max  0.496
_exptl_absorpt_correction_T_min  0.067
_exptl_absorpt_correction_type   'semi-empirical via \y scan'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.231
_refine_ls_goodness_of_fit_obs   1.259
_refine_ls_hydrogen_treatment    'All H atoms are refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.375
_refine_ls_restrained_S_obs      1.259
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_obs          0.0482
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0732P)^2^ + 0.4705P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1736
_refine_ls_wR_factor_obs         0.1515
_reflns_number_observed          717
_reflns_number_total             779
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sz1041.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C7 H5 Cl1 N2'
_cod_database_code               2005184