Conformational Studies of <i>trans</i>-1,4-Substituted Cyclohexanes. I. <i>trans</i>-1,4-Cyclohexanedicarbonitrile
Echeverria, G.; Punte, G.; Rivero, B. E.; Barón, M.; Acta Crystallographica Section C 51 (1995) 1020–1023; doi:10.1107/S0108270194010991

data_2003426
_publ_section_title
;
 Conformational Studies of <i>trans</i>-1,4-Substituted Cyclohexanes.
 I. <i>trans</i>-1,4-Cyclohexanedicarbonitrile
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_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       \q/2\q
_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
"F~cor~' = F(1 - CF^2^/sin\q) (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/[\s^2^(F~o~)+0.000095F~o~^2^]'
_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
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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 
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_cod_original_cell_volume        373.9(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003426