#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/34/2003427.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003427
loop_
_publ_author_name
'Echeverria, G.'
'Punte, G.'
'Rivero, B. E.'
'Barón, M.'
_publ_section_title
;
 Conformational Studies of trans-1,4-Substituted Cyclohexanes.
 II. trans-1,4-Dibromo-1,4-cyclohexanedicarbonitrile,
 C₈H₈Br₂N₂
;
_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       θ-2θ
_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/[σ²(Fₒ)+0.00037Fₒ²]'
_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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,z
-x,-y,-z
-x,y,-z
1/2+x,1/2+y,z
1/2+x,1/2-y,z
1/2-x,1/2-y,-z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Br .1761(1) 0 .5381(2) .0399(4)
C(1) .1062(8) 0 .210(2) .029(4)
C(2) .0307(6) .1835(9) .126(1) .029(2)
C(3) .2125(9) 0 .140(2) .029(4)
N .2908(8) 0 .081(2) .044(4)
H(2a) -.0223(6) .1934(9) .231(1) .025(1)
H(2e) .0865(6) .3136(9) .163(1) .025(1)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Br C(1) C(2) . 109.6(2) yes
Br C(1) C(3) . 105.2(7) yes
C(2) C(1) C(3) . 110.2(3) yes
C(1) C(3) N . 178.0(10) yes
C(1) C(2) C(2) 4 111.2(5) yes
C(2) C(1) C(2) 2 111.7(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br C(1) . 1.960(10) yes
C(1) C(2) . 1.527(8) yes
C(1) C(3) . 1.50(2) yes
C(3) N . 1.13(2) yes
C(2) C(2) 4 1.514(9) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 101924310
