Structures of 1,1-diphenyl-2-aza-1,3-butadienes. II. 3-Cyano-4-(<i>n</i>-fluorophenyl)-1,1-diphenyl-2-aza-1,3-butadienes (<i>n</i> = 2, 4)
Macíček, J.; Angelova, O.; Dryanska, V.; Acta Crystallographica Section C 49 (1993) 1818–1821; doi:10.1107/S0108270193003166

data_2016904
_publ_section_title
;
 Structures of 1,1-diphenyl-2-aza-1,3-butadienes. II.
 3-Cyano-4-(<i>n</i>-fluorophenyl)-1,1-diphenyl-2-aza-1,3-butadienes
 (<i>n</i> = 2, 4)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1818
_journal_page_last               1821
_journal_paper_doi               10.1107/S0108270193003166
_journal_volume                  49
_journal_year                    1993
_chemical_formula_structural     '(C6 H5)2 C N C (C N) C H (C6 H4 F)'
_chemical_formula_sum            'C22 H15 F N2'
_chemical_formula_weight         326.37
_chemical_melting_point          .142E-140
_chemical_name_systematic
'     3-cyano-4-(2-fluorophenyl)-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)'
_cell_angle_alpha                90
_cell_angle_beta                 92.980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.436(2)
_cell_length_b                   9.983(2)
_cell_length_c                   18.341(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    292
_cell_measurement_theta_max      19.47
_cell_measurement_theta_min      17.94
_cell_volume                     1725.4(5)
_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  0.015
_diffrn_reflns_number            3816
_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         1
_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.273
_refine_ls_goodness_of_fit_all   1.569
_refine_ls_goodness_of_fit_obs   1.405
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    60
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2016
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.209
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.216
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + (0.030F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.082
_refine_ls_wR_factor_obs         0.072
_reflns_number_observed          2016
_reflns_number_total             3592
_reflns_observed_criterion       'I > 2.0\s(I)'
_cod_data_source_file            ka1036.cif
_cod_data_source_block           2FPD
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + (0.030F)^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) +
(0.030F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1725.2(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016904