9,9'-(Biphenyl-2,2'-diyl)difluoren-9-ol 4-methylpyridine solvate
Ashurov, Jamshid; Izotova, Lidiya; Ibragimov, Aziz; Weber, Edwin; Acta Crystallographica Section E 66 (2010) o2068–o2069; doi:10.1107/S1600536810027753

data_2227137
_publ_section_title
;
 9,9'-(Biphenyl-2,2'-diyl)difluoren-9-ol 4-methylpyridine solvate
;
_journal_coeditor_code           ZL2280
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2068
_journal_page_last               o2069
_journal_paper_doi               10.1107/S1600536810027753
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C38 H26 O2, C6 H7 N'
_chemical_formula_moiety         'C38 H26 O2, C6 H7 N'
_chemical_formula_sum            'C44 H33 N O2'
_chemical_formula_weight         607.71
_chemical_name_systematic
;
9,9'-(Biphenyl-2,2'-diyl)difluoren-9-ol 4-methylpyridine solvate
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.801(3)
_cell_length_b                   15.602(3)
_cell_length_c                   14.136(3)
_cell_measurement_reflns_used    19833
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.8
_cell_measurement_theta_min      4.1
_cell_volume                     3270.8(13)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2007)'
_computing_molecular_graphics
'XP (Siemens, 1994) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46372
_diffrn_reflns_theta_full        75.80
_diffrn_reflns_theta_max         75.80
_diffrn_reflns_theta_min         4.11
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.182
_refine_ls_extinction_coef       0.0018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         6787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0748P)^2^+0.1854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                5450
_reflns_number_total             6787
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2280.cif
_cod_data_source_block           I
_cod_original_cell_volume        3270.8(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227137
_cod_database_fobs_code          2227137