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_2009778
_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         'C19 H17 N '
_chemical_formula_structural     Ph~3~-C-NH~2~
_chemical_formula_sum            'C19 H17 N'
_chemical_formula_weight         259.35
_chemical_name_common            triphenylmethylamine
_chemical_name_systematic
;
Triphenylmethylamine
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.0541(5)
_cell_length_b                   13.4943(13)
_cell_length_c                   17.603(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      13.50
_cell_volume                     1438.1(2)
_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       'Nonius CAD-4    '
_diffrn_measurement_method       '\q/2\q scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71067
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1821
_diffrn_reflns_theta_max         26.87
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        <1.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.06
_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    1.198
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.12
_refine_ls_abs_structure_Rogers  1.000000
_refine_ls_extinction_coef       14E3(3)
_refine_ls_extinction_method     'Larson (1970)'
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1358
_refine_ls_R_factor_all          0.053
_refine_ls_R_factor_obs          0.029
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0010F^2^]'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_obs         0.044
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_reflns_observed_criterion       Inet>3.0\s(Inet)
_cod_data_source_file            ha1086.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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) + 0.0010F^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) +
0.0010F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1438.1(3)
_cod_original_formula_sum        'C19 H17 N '
_cod_database_code               2009778