Conformational Studies of <i>trans</i>-1,4-Substituted Cyclohexanes. II. <i>trans</i>-1,4-Dibromo-1,4-cyclohexanedicarbonitrile, C~8~H~8~Br~2~N~2~
Echeverria, G.; Punte, G.; Rivero, B. E.; Barón, M.; Acta Crystallographica Section C 51 (1995) 1023–1026; doi:10.1107/S010827019401098X

data_2003427
_publ_section_title
;
 Conformational Studies of <i>trans</i>-1,4-Substituted Cyclohexanes.
 II. <i>trans</i>-1,4-Dibromo-1,4-cyclohexanedicarbonitrile,
 C~8~H~8~Br~2~N~2~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1023
_journal_page_last               1026
_journal_paper_doi               10.1107/S010827019401098X
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C8 H8 Br2 N2'
_chemical_formula_weight         291.98
_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'
_atom_type_scat_source           'IntTabIV Table 2.2B'
_cell_angle_alpha                90
_cell_angle_beta                 112.14(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.920(8)
_cell_length_b                   6.885(5)
_cell_length_c                   6.457(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      8.5
_cell_measurement_theta_min      2.5
_cell_volume                     490.8(6)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            440
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.1
_exptl_absorpt_correction_T_max  1.48
_exptl_absorpt_correction_T_min  0.6
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.39
_refine_ls_number_parameters     35
_refine_ls_number_reflns         306
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = k/[\s^2^(F~o~)+0.00037F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          306
_reflns_number_total             370
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1127.cif
_cod_data_source_block           cr1127a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
k/[\s^2^(F~o~)+0.00037F~o~^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = k/[\s^2^(F~o~)+0.00037F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        490.8(5)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2003427