A new polymorph of triphenylmethylamine: the effect of hydrogen bonding
Khrustalev, Victor N.; Borisova, Irina V.; Zemlyansky, Nikolai N.; Antipin, M. Yu.; Acta Crystallographica Section C 65 (2009) o31–o34; doi:10.1107/S0108270108042911

data_2016970
_publ_section_title
;
 A new polymorph of triphenylmethylamine: the effect of hydrogen
 bonding
;
_journal_coeditor_code           GZ3156
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o31
_journal_page_last               o34
_journal_paper_doi               10.1107/S0108270108042911
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H17 N'
_chemical_formula_moiety         'C19 H17 N'
_chemical_formula_sum            'C19 H17 N'
_chemical_formula_weight         259.34
_chemical_name_systematic
;
Triphenylmethylamine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                68.642(2)
_cell_angle_beta                 81.070(2)
_cell_angle_gamma                64.314(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7255(8)
_cell_length_b                   8.9355(9)
_cell_length_c                   10.6564(10)
_cell_measurement_reflns_used    3710
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      2.7
_cell_volume                     697.32(12)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6598
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.09P)^2^+0.18P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                2636
_reflns_number_total             3309
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3156.cif
_cod_data_source_block           I
_cod_database_code               2016970
_cod_database_fobs_code          2016970