Structures of 1,1-diphenyl-2-aza-1,3-butadienes. IV. 3-Cyano-4-(2,4-dichlorophenyl)-1,1-diphenyl-2-aza-1,3-butadiene (24CLPD) and 3-cyano-4-(2,4-dimethoxyphenyl)-1,1-diphenyl-2-aza-1,3-butadiene (24MOPD)
Macíček, J.; Angelova, O.; Dryanska, V.; Acta Crystallographica Section C 49 (1993) 2169–2173; doi:10.1107/S0108270193006420

data_2001187
_publ_section_title
;
 Structures of 1,1-diphenyl-2-aza-1,3-butadienes. IV.
 3-Cyano-4-(2,4-dichlorophenyl)-1,1-diphenyl-2-aza-1,3-butadiene
 (24CLPD) and
 3-cyano-4-(2,4-dimethoxyphenyl)-1,1-diphenyl-2-aza-1,3-butadiene
 (24MOPD)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2169
_journal_page_last               2173
_journal_paper_doi               10.1107/S0108270193006420
_journal_volume                  49
_journal_year                    1993
_chemical_formula_structural     '(C6 H5)2 C N C (C N) C H (C8 H9 O2)'
_chemical_formula_sum            'C24 H20 N2 O2'
_chemical_formula_weight         368.43
_chemical_melting_point          .00000137
_chemical_name_systematic
3-cyano-4-(2,4-dimethoxyphenyl)-1,1-diphenyl-2-azabutadiene
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'SDP/PDP (Enraf-Nonius, 1985)'
_cell_angle_alpha                113.46(2)
_cell_angle_beta                 108.65(2)
_cell_angle_gamma                96.59(3)
_cell_formula_units_Z            2
_cell_length_a                   9.991(4)
_cell_length_b                   10.012(3)
_cell_length_c                   11.763(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    292
_cell_measurement_theta_max      21.50
_cell_measurement_theta_min      20.09
_cell_volume                     982.2(6)
_diffrn_ambient_temperature      292
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       'continuous profile'
_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  0.023
_diffrn_reflns_number            4087
_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_%        -0.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'yellow, transparent'
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       plate
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.220
_refine_ls_extinction_coef       69180000.00000
_refine_ls_extinction_method     'Stout & Jensen (1968); formula 17.16'
_refine_ls_goodness_of_fit_all   2.300
_refine_ls_goodness_of_fit_obs   1.573
_refine_ls_hydrogen_treatment    'H atoms refined as riding'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    80
_refine_ls_number_parameters     254
_refine_ls_number_reflns         1592
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.408
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.373
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + (0.001F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.065
_refine_ls_wR_factor_obs         0.029
_reflns_number_observed          1592
_reflns_number_total             3852
_reflns_observed_criterion       'I > 2.0\s(I)'
_cod_data_source_file            ka1045.cif
_cod_data_source_block           24MOPD
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + (0.001F)^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) +
(0.001F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        982.0(10)
_cod_database_code               2001187