#------------------------------------------------------------------------------
#$Date: 2022-10-03 12:59:31 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278309 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/34/2003426.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_2003426
loop_
_publ_author_name
'Echeverria, G.'
'Punte, G.'
'Rivero, B. E.'
'Barón, M.'
_publ_section_title
;
 Conformational Studies of trans-1,4-Substituted Cyclohexanes.
 I. trans-1,4-Cyclohexanedicarbonitrile
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1020
_journal_page_last               1023
_journal_paper_doi               10.1107/S0108270194010991
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C8 H10 N2'
_chemical_formula_weight         134.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'IntTabIV Table 2.2B'
_cell_angle_alpha                90
_cell_angle_beta                 107.21(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.6946(2)
_cell_length_b                   7.0268(1)
_cell_length_c                   8.3216(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      8.5
_cell_measurement_theta_min      2.5
_cell_volume                     373.93(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  0.021
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            785
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       'C = 1.6 x 10^-6^'
_refine_ls_extinction_method
"Fcor' = F(1 - CF²/sinθ) (Sheldrick, 1976)"
_refine_ls_goodness_of_fit_obs   2.19
_refine_ls_hydrogen_treatment    'refined riding on their bound atoms'
_refine_ls_number_parameters     50
_refine_ls_number_reflns         320
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = k/[σ²(Fₒ)+0.000095Fₒ²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          320
_reflns_number_total             560
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1126.cif
_cod_data_source_block           cr1126a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
k/[\s^2^(F~o~)+0.000095F~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~)+0.000095F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        373.9(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003426
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .0719(4) .0725(5) -.1386(3) .037(1)
C(2) -.1165(4) -.0608(5) -.1709(3) .044(1)
C(3) -.2263(4) -.0367(5) -.0360(3) .044(1)
C(4) .1788(5) .0484(5) -.2684(3) .045(1)
N .2642(4) .0308(4) -.3665(3) .062(1)
H~a~(1) .0149(4) .2157(5) -.1388(3) .044(7)
H~a~(2) -.0629(4) -.1946(5) -.1746(3) .044(6)
H~e~(2) -.2090(4) -.0308(5) -.2766(3) .044(6)
H~a~(3) -.2887(4) .0993(5) -.0402(3) .045(6)
H~e~(3) .3472(4) .1245(5) .0523(3) .045(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C(2) C(1) C(3) . 3 110.8(2) yes
C(3) C(1) C(4) 3 . 109.8(2) yes
C(2) C(1) C(4) . . 110.8(2) yes
C(1) C(2) C(3) . . 110.8(2) yes
C(2) C(3) C(1) . 3 110.1(2) yes
N C(4) C(1) . . 178.8(3) 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
C(1) C(2) . 1.530(4) yes
C(2) C(3) . 1.522(4) yes
C(3) C(1) 3 1.534(4) yes
C(1) C(4) . 1.471(4) yes
N C(4) . 1.133(4) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
C(4) C(4) 3.630(4) 6 yes
C(4) N 3.556(4) 6 yes
N C(4) 3.792(4) 6 yes
N N 4.044(4) 6 yes
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-10-03T12:55:00+03:00
;
 Removed symmetry operations '1/2-x,1/2+y,-1/2-z' and '1/2-x,-1/2+y,-1/2-z'
 from the space group symmetry operation list after consulting the original
 publication. Updated space group information.
;
