(<i>R</i>)-3,3'-Bis(3,4,5-trifluorophenyl)-1,1'-binaphthalene-2,2'-diol
Kang, Tai-Ran; He, Long; Ng, Seik Weng; Acta Crystallographica Section E 63 (2007) o3190–o3190; doi:10.1107/S1600536807027870

data_2214320
_publ_section_title
;
 (<i>R</i>)-3,3'-Bis(3,4,5-trifluorophenyl)-1,1'-binaphthalene-2,2'-diol
;
_journal_coeditor_code           LH2424
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3190
_journal_page_last               o3190
_journal_paper_doi               10.1107/S1600536807027870
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C32 H16 F2 O2'
_chemical_formula_moiety         'C32 H16 F2 O2'
_chemical_formula_sum            'C32 H16 F6 O2'
_chemical_formula_weight         546.45
_chemical_name_systematic
;
(<i>R</i>)-3,3'-Bis(3,4,5-trifluorophenyl)-1,1'-binaphthalene-2,2'-diol
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.440(4)
_cell_length_b                   7.466(3)
_cell_length_c                   14.443(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      7.5
_cell_measurement_theta_min      4.9
_cell_volume                     1250.5(8)
_computing_cell_refinement       DIFRAC
_computing_data_collection       'DIFRAC (Gabe <i>et al.</i>, 1993)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'medium-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.006
_diffrn_reflns_av_sigmaI/netI    0.069
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            2385
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        3.6
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         2378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.142
_refine_ls_R_factor_gt           0.070
_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^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.160
_refine_ls_wR_factor_ref         0.184
_reflns_number_gt                1302
_reflns_number_total             2378
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2424.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2214320
_cod_database_fobs_code          2214320