Molecules isoelectronic with triphenylmethanol: diphenyl(4-pyridyl)methanol and triphenylmethylamine
Glidewell, Christopher; Ferguson, George; Acta Crystallographica Section C 50 (1994) 924–928; doi:10.1107/S0108270193014209

data_2009777
_publ_section_title
;
 Molecules isoelectronic with triphenylmethanol:
 diphenyl(4-pyridyl)methanol and triphenylmethylamine
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              924
_journal_page_last               928
_journal_paper_doi               10.1107/S0108270193014209
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C18 H15 N O '
_chemical_formula_structural     Ph~2~(NC~5~H~4~)-C-OH
_chemical_formula_sum            'C18 H15 N O'
_chemical_formula_weight         261.32
_chemical_name_common            Diphenyl(4-pyridyl)methanol
_chemical_name_systematic
;
Diphenyl(4-pyridyl)methanol
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 95.351(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.7221(8)
_cell_length_b                   14.915(2)
_cell_length_c                   11.8191(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.00
_cell_measurement_theta_min      10.50
_cell_volume                     1355.3(3)
_computing_data_reduction        'DATRD2 NRCVAX'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'TABLES NRCVAX'
_computing_structure_refinement  'LSTSQ NRCVAX'
_computing_structure_solution    'SOLVER NRCVAX'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4    '
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71067
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2546
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.47
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.19
_refine_ls_extinction_coef       22E2(14)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.19
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         1011
_refine_ls_R_factor_all          0.141
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.065
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1011
_reflns_number_total             2368
_reflns_observed_criterion       Inet>3.0\s(Inet)
_cod_data_source_file            ha1086.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0008F^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) +
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H15 N O '
_cod_database_code               2009777