5,5-Bis(4-methoxyphenyl)-2,8-bis[3-(trifluoromethyl)phenyl]-5<i>H</i>-cyclopenta[2,1<i>-b</i>:3,4<i>-b</i>']dipyridine
Ono, Katsuhiko; Tomura, Masaaki; Saito, Katsuhiro; Acta Crystallographica Section E 64 (2008) o2183–; doi:10.1107/S160053680803420X

data_2219864
_publ_section_title
5,5-Bis(4-methoxyphenyl)-2,8-bis[3-(trifluoromethyl)phenyl]-5<i>H</i>-cyclopenta[2,1<i>-b</i>:3,4<i>-b</i>']dipyridine
_journal_coeditor_code           HB2809
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2183
_journal_paper_doi               10.1107/S160053680803420X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C39 H26 F6 N2 O2'
_chemical_formula_moiety         'C39 H26 F6 N2 O2'
_chemical_formula_sum            'C39 H26 F6 N2 O2'
_chemical_formula_weight         668.62
_chemical_melting_point          483
_chemical_name_common
;
5,5-Bis(4-methoxyphenyl)-2,8-bis[3-(trifluoromethyl)phenyl]-5<i>H-</i>
cyclopenta[2,1<i>-b</i>:3,4<i>-b</i>']dipyridine
;
_chemical_name_systematic
;
9,9-Bis(4-methoxyphenyl)-3,6-bis[3-(trifluoromethyl)phenyl]-9<i>H-</i>-\
4,5-diazafluorene
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.283(2)
_cell_length_b                   12.357(3)
_cell_length_c                   26.941(6)
_cell_measurement_reflns_used    9363
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3090.4(12)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2001)'
_computing_molecular_graphics
;
PLATON (Spek, 2003) and Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.797
_diffrn_measured_fraction_theta_max 0.797
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20599
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.251
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       0.0027(15)
_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   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         3171
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1005P)^2^+0.7722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                2849
_reflns_number_total             3171
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2809.cif
_cod_data_source_block           I
_cod_database_code               2219864
_cod_database_fobs_code          2219864