Triphenylsilanol–4,4'-bipyridyl (4/1): the <i>Z</i>' = 4 polymorph revisited
Cascarano, Giovanni L.; Ferguson, George; Giacovazzo, Carmelo; Glidewell, Christopher; Spek, Anthony L.; Acta Crystallographica Section C 69 (2013) 774–777; doi:10.1107/S0108270113014601

data_2019046
_publ_section_title
;
 Triphenylsilanol--4,4'-bipyridyl (4/1): the <i>Z</i>' = 4 polymorph
 revisited
;
_journal_coeditor_code           LG3115
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              774
_journal_page_last               777
_journal_paper_doi               10.1107/S0108270113014601
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '4C18 H16 O Si , C10 H8 N2'
_chemical_formula_moiety         '4(C18 H16 O Si), C10 H8 N2'
_chemical_formula_sum            'C82 H72 N2 O4 Si4'
_chemical_formula_weight         1261.78
_chemical_name_systematic
;
Triphenylsilanol--4,4'-bipyridyl (4/1)
;
_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
_cell_angle_alpha                83.68(3)
_cell_angle_beta                 89.65(3)
_cell_angle_gamma                67.11(3)
_cell_formula_units_Z            8
_cell_length_a                   20.787(4)
_cell_length_b                   24.404(5)
_cell_length_c                   29.456(6)
_cell_measurement_reflns_used    96921
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.57
_cell_volume                     13671(6)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>, 2000)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_sigmaI/netI    0.1343
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            121655
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         32.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5328
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3329
_refine_ls_number_reflns         48136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.2045
_refine_ls_R_factor_gt           0.0632
_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^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1876
_reflns_number_gt                17531
_reflns_number_total             48136
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lg3115.cif
_cod_data_source_block           I
_cod_original_cell_volume        13671(5)
_cod_database_code               2019046
_cod_database_fobs_code          2019046