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_2016905
_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          .148E-146
_chemical_name_systematic
3-cyano-4-(4-fluorophenyl)-1,1-diphenyl-2-aza-1,3-butadiene
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           'SDP/PDP (Enraf-Nonius, 1985)'
_cell_angle_alpha                90
_cell_angle_beta                 111.3674
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.505(5)
_cell_length_b                   10.077(3)
_cell_length_c                   20.153(8)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    292
_cell_measurement_theta_max      19.01
_cell_measurement_theta_min      17.98
_cell_volume                     3500(2)
_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  0.011
_diffrn_reflns_number            3752
_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_%        -0.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.186
_refine_ls_goodness_of_fit_all   6.971
_refine_ls_goodness_of_fit_obs   1.387
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    60
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.467
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + (0.015F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.206
_refine_ls_wR_factor_obs         0.029
_reflns_number_observed          1432
_reflns_number_total             3424
_reflns_observed_criterion       'I > 2.0\s(I)'
_cod_data_source_file            ka1036.cif
_cod_data_source_block           4FPD
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + (0.015F)^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) +
(0.015F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3500(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2016905