Structures of 1,1-diphenyl-2-aza-1,3-butadienes. III. 3-Cyano-4-(4-cyanophenyl)-1,1-diphenyl-2-aza-1,3-butadiene
Angelova, O.; Macíček, J.; Dryanska, V.; Acta Crystallographica Section C 49 (1993) 1821–1823; doi:10.1107/S0108270193003178

data_2016906
_publ_contact_author
;
     Dr Josef Macicek
     Bulgarian Academy of Sciences
     Institute of Applied Mineralogy
     Rakovski str. 92
     1000 Sofia
     BULGARIA
;
_publ_section_title
;
 Structures of 1,1-diphenyl-2-aza-1,3-butadienes. III.
 3-Cyano-4-(4-cyanophenyl)-1,1-diphenyl-2-aza-1,3-butadiene
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1821
_journal_page_last               1823
_journal_paper_doi               10.1107/S0108270193003178
_journal_volume                  49
_journal_year                    1993
_chemical_formula_structural     '(C6 H5)2 C N C (C N) C H (C7 H4 N)'
_chemical_formula_sum            'C23 H15 N3'
_chemical_formula_weight         333.39
_chemical_melting_point          .115E-113
_chemical_name_systematic
3-cyano-4-(4-cyanophenyl)-1,1-diphenyl-2-aza-1,3-butadiene
_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'
_atom_type_scat_source           'SDP/PDP (Enraf-Nonius, 1985)'
_audit_creation_method
'from SDP files using KAPPA (Macicek, 1992. Unpublished)'
_cell_angle_alpha                90
_cell_angle_beta                 106.260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5910(10)
_cell_length_b                   9.7240(10)
_cell_length_c                   18.324(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    292
_cell_measurement_theta_max      19.14
_cell_measurement_theta_min      17.98
_cell_volume                     1811.6(4)
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1988)'
_computing_data_reduction        'SDP/PDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'KAPPA (Mac\'i\<cek, 1992)'
_computing_structure_refinement  'SDP/PDP (Enraf-Nonius, 1985)'
_computing_structure_solution    'MULTAN11/82 (Main et al., 1982)'
_diffrn_ambient_temperature      292
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'continuous scan profiles'
_diffrn_radiation_monochromator  'graphite (perpendicular mode)'
_diffrn_radiation_source         '2kW fine focus Philips tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_number            3736
_diffrn_reflns_reduction_process
'F~obs~ = ( I~raw~/LP )^1/2^, where LP = Lorentz-polarization correction'
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.06
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.37
_refine_ls_goodness_of_fit_all   5.943
_refine_ls_goodness_of_fit_obs   1.190
_refine_ls_hydrogen_treatment    'H-atom parameters refined as riding'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    60
_refine_ls_number_parameters     235
_refine_ls_number_reflns         958
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.891
_refine_ls_R_factor_obs          0.069
_refine_ls_shift/esd_max         0.030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + (0.026F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.478
_refine_ls_wR_factor_obs         0.058
_reflns_number_observed          958
_reflns_number_total             3541
_reflns_observed_criterion       'I > 2.5\s(I)'
_cod_data_source_file            ka1037.cif
_cod_data_source_block           LRSA20_114
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + (0.026F)^2^]' 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^(F) +
(0.026F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1811.8(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016906