Isomorphism and pseudosymmetry in 2,6-dichloro- and 2,6-dibromobenzonitrile
Britton, Doyle; Noland, Wayland E.; Pinnow, Matthew J.; Acta Crystallographica Section B 56 (2000) 822–827; doi:10.1107/S0108768100003773

data_2102126
_publ_section_title
;
 Isomorphism and pseudosymmetry in 2,6-dichloro- and
 2,6-dibromobenzonitrile
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              822
_journal_page_last               827
_journal_paper_doi               10.1107/S0108768100003773
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C7 H3 Br2 N'
_chemical_formula_weight         260.92
_chemical_name_systematic
;
 2,6-dibromobenzonitrile
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           'SHELXTL plus manual additions'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.446(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.2269(15)
_cell_length_b                   21.349(2)
_cell_length_c                   3.9663(3)
_cell_measurement_reflns_used    2694
_cell_measurement_temperature    174(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.5
_cell_volume                     1512.7(2)
_computing_cell_refinement       SAINT
_computing_data_collection       'SAINT (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      174(2)
_diffrn_measurement_device       'Siemens SMART area detector'
_diffrn_measurement_method       w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .033
_diffrn_reflns_av_sigmaI/netI    .038
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3985
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        'less than 1'
_diffrn_standards_interval_time
;
 the first 131 reflections were remeasured at the end of the data
  collection 6 hours later
;
_diffrn_standards_number         131
_exptl_absorpt_coefficient_mu    10.631
_exptl_absorpt_correction_T_max  .183
_exptl_absorpt_correction_T_min  .086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996; Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.291
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'thick needle'
_exptl_crystal_F_000             976
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .21
_exptl_crystal_size_min          .16
_refine_diff_density_max         .991
_refine_diff_density_min         -1.069
_refine_ls_extinction_coef       .0014(2)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_all   1.13
_refine_ls_goodness_of_fit_obs   1.19
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.13
_refine_ls_restrained_S_obs      1.19
_refine_ls_R_factor_all          .045
_refine_ls_R_factor_obs          .036
_refine_ls_shift/esd_max         -.001
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+1.9400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .104
_refine_ls_wR_factor_obs         .100
_reflns_number_observed          1148
_reflns_number_total             1378
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk0072.cif
_cod_data_source_block           Br2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+1.9400P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+1.9400P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2102126
_cod_database_fobs_code          2102126