1,3-Dicyclohexyl-2,4-bis(cyclohexylimino)-1,3-diazetidine: Dimer of Dicyclohexylcarbodiimide
Goj, O.; Haufe, G.; Fröhlich, R.; Acta Crystallographica Section C 52 (1996) 1554–1556; doi:10.1107/S0108270196000522

data_2005012
_publ_section_title
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 1,3-Dicyclohexyl-2,4-bis(cyclohexylimino)-1,3-diazetidine: Dimer of
 Dicyclohexylcarbodiimide
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1554
_journal_page_last               1556
_journal_paper_doi               10.1107/S0108270196000522
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C26 H44 N4'
_chemical_formula_weight         412.65
_chemical_name_systematic
;
1,3-Dicyclohexyl-2,4-bis(cyclohexylimino)1,3-diazetidine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1660(10)
_cell_length_b                   12.2060(10)
_cell_length_c                   20.873(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      46.85
_cell_measurement_theta_min      40.04
_cell_volume                     2531.6(4)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection       'CAD-4 Express (Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'SCHAKAL92 (Keller, 1992)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       2\q/\w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5307
_diffrn_reflns_theta_max         74.31
_diffrn_reflns_theta_min         4.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type
'empirical via \y-scan data (MolEN; Fair, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_description       irregular
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.205
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.057
_refine_ls_goodness_of_fit_obs   1.154
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_restrained_S_obs      1.154
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_obs          0.0505
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0904P)^2^+0.4437P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1557
_refine_ls_wR_factor_obs         0.1509
_reflns_number_observed          4117
_reflns_number_total             5159
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1103.cif
_cod_data_source_block           haf_213
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0904P)^2^+0.4437P] 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^)+(0.0904P)^2^+0.4437P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2005012