4-Bromo-2,6-dichlorobenzonitrile
Britton, D.; Acta Crystallographica Section C 53 (1997) 225–227; doi:10.1107/S0108270196012656

data_2005909
_publ_section_title
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 4-Bromo-2,6-dichlorobenzonitrile
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              225
_journal_page_last               227
_journal_paper_doi               10.1107/S0108270196012656
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C7 H2 Br Cl2 N'
_chemical_formula_weight         250.91
_chemical_name_systematic
;
4-bromo-2,6-dichlorobenzonitrile
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 97.034(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   3.9237(1)
_cell_length_b                   11.9223(2)
_cell_length_c                   17.7519(3)
_cell_measurement_reflns_used    2682
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     824.18(3)
_computing_cell_refinement       'SAINT (Siemens, 1995b)'
_computing_data_collection       'ASTRO (Siemens, 1995a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_structure_solution
'MITHRIL (Gilmore, 1984), DIRDIF (Buerskens, 1984)'
_diffrn_measurement_device       'Siemens SMART area-detector diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents
'0.203 before absorption correction, 0.081 after'
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4108
_diffrn_reflns_theta_max         25.1
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    5.56
_exptl_absorpt_correction_T_max  0.641
_exptl_absorpt_correction_T_min  0.259
_exptl_absorpt_correction_type   '\y scans (XPREP in SHELXTL; Sheldrick, 1994)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.022(1)
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             480
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .08
_refine_diff_density_max         1.02
_refine_diff_density_min         -1.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.74
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1282
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F^2^/[\s^2^(F^2^) + (0.05F^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          1282
_reflns_number_total             1519
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1210.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F^2^/[\s^2^(F^2^) +
(0.05F^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F^2^/[\s^2^(F^2^) + (0.05F^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005909