2,6-Dibromo-4-chlorophenyl isocyanide
Noland, Wayland E.; Tritch, Kenneth J.; IUCrData 3 (2018) x171819–; doi:10.1107/S2414314617018193

data_1548676
_publ_section_title
;
 2,6-Dibromo-4-chlorophenyl isocyanide
;
_journal_coeditor_code           SJ4150
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x171819
_journal_paper_doi               10.1107/S2414314617018193
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C7 H2 Br2 Cl N'
_chemical_formula_moiety         'C7 H2 Br2 Cl N'
_chemical_formula_sum            'C7 H2 Br2 Cl N'
_chemical_formula_weight         295.37
_chemical_melting_point          377
_chemical_name_common            RNC
_chemical_name_systematic
;
2,6-Dibromo-4-chlorophenyl isocyanide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 93.023(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.7215(4)
_cell_length_b                   10.0181(9)
_cell_length_c                   8.7689(8)
_cell_measurement_reflns_used    2922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.33
_cell_volume                     414.20(6)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX3 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker VENTURE PHOTON-II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7071
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.543
_diffrn_reflns_theta_min         2.326
_exptl_absorpt_coefficient_mu    10.034
_exptl_absorpt_correction_T_max  0.1561
_exptl_absorpt_correction_T_min  0.0566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.368
_exptl_crystal_description       Needle
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.903
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     58
_refine_ls_number_reflns         1334
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+0.2636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0500
_reflns_number_gt                1239
_reflns_number_total             1334
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4150sup1.cif
_cod_data_source_block           I
_cod_database_code               1548676
_cod_database_fobs_code          1548676
_shelx_estimated_absorpt_t_min   0.239
_shelx_estimated_absorpt_t_max   0.379
_shelx_hkl_checksum              24794
_shelx_res_checksum              44208
_shelxl_version_number           2014/6