2,4,6-Triphenylcyanobenzene and 2,4,6-triphenylnitrobenzene
Anulewicz, R.; Pniewska, B.; Milart, P.; Acta Crystallographica Section C 50 (1994) 1516–1519; doi:10.1107/S0108270193012661

data_2010042
_publ_section_title
;
 2,4,6-Triphenylcyanobenzene and 2,4,6-triphenylnitrobenzene
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1516
_journal_page_last               1519
_journal_paper_doi               10.1107/S0108270193012661
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C25 H17 N1'
_chemical_formula_sum            'C25 H17 N'
_chemical_formula_weight         331.4
_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           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 99.15(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   4.096(2)
_cell_length_b                   11.558(5)
_cell_length_c                   37.250(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      27
_cell_measurement_theta_min      13
_cell_volume                     1741.0(13)
_diffrn_measurement_device       'KM-4 Kuma Diffraction'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2674
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        4.8
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.35
_refine_ls_goodness_of_fit_obs   3.488
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     252
_refine_ls_number_reflns         2099
_refine_ls_R_factor_obs          0.0579
_refine_ls_shift/esd_max         0.22
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0577
_reflns_number_observed          2099
_reflns_number_total             2491
_reflns_observed_criterion       F~o~>=3\s(F~o~)
_cod_data_source_file            ka1051.cif
_cod_data_source_block           ka1051_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0001F^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) +
0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1741.1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C25 H17 N1'
_cod_database_code               2010042