A triphenylmethanol–pyridinium chloride (1/1) adduct containing a one-dimensional ionic substructure
Sykora, Richard E.; Cioffi, Eugene A.; Acta Crystallographica Section E 63 (2007) o3148–o3149; doi:10.1107/S1600536807019800

data_2214465
_publ_section_title
;
 A triphenylmethanol--pyridinium chloride (1/1) adduct containing a
 one-dimensional ionic substructure
;
_journal_coeditor_code           ZL2020
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3148
_journal_page_last               o3149
_journal_paper_doi               10.1107/S1600536807019800
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H16 O, C5 H6 N +, Cl -'
_chemical_formula_moiety         'C19 H16 O, C5 H6 N +, Cl -'
_chemical_formula_sum            'C24 H22 Cl N O'
_chemical_formula_weight         375.88
_chemical_name_systematic
;
triphenylmethanol--pyridinium chloride (1/1)
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.991(9)
_cell_angle_beta                 82.109(6)
_cell_angle_gamma                63.998(11)
_cell_formula_units_Z            2
_cell_length_a                   8.7991(10)
_cell_length_b                   8.916(2)
_cell_length_c                   14.1665(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      13.38
_cell_measurement_theta_min      8.75
_cell_volume                     988.3(3)
_computing_cell_refinement       CAD4/PC
_computing_data_collection       'CAD4/PC (Enraf--Nonius, 1993)'
_computing_data_reduction        'XCAD4PC (Harms, 1996)'
_computing_molecular_graphics    'SHELXP97 (Sheldrick, 1997)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3886
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.206
_exptl_absorpt_correction_T_max  0.9278
_exptl_absorpt_correction_T_min  0.9089
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(XPREP; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             396
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.448
_exptl_crystal_size_min          0.418
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.190
_refine_ls_extinction_coef       0.046(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.2335P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                2945
_reflns_number_total             3632
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zl2020.cif
_cod_data_source_block           I
_cod_database_code               2214465
_cod_database_fobs_code          2214465