9,9-Bis(4-methoxyphenyl)-9<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 63 (2007) o4612–o4612; doi:10.1107/S1600536807055626

data_2216591
_publ_section_title
9,9-Bis(4-methoxyphenyl)-9<i>H</i>-cyclopenta[2,1-<i>b</i>:3,4-<i>b</i>']dipyridine
_journal_coeditor_code           IS2226
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4612
_journal_page_last               o4612
_journal_paper_doi               10.1107/S1600536807055626
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H20 N2 O2'
_chemical_formula_moiety         'C25 H20 N2 O2'
_chemical_formula_sum            'C25 H20 N2 O2'
_chemical_formula_weight         380.45
_chemical_melting_point          548
_chemical_name_systematic
;
9,9-Bis(4-methoxyphenyl)-9<i>H</i>-cyclopenta[2,1-<i>b</i>:3,4-
<i>b</i>']dipyridine
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.607(3)
_cell_length_b                   11.607(3)
_cell_length_c                   14.101(4)
_cell_measurement_reflns_used    4891
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.3784
_cell_volume                     1899.7(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2001)'
_computing_molecular_graphics
;
<i>PLATON</i> (Spek, 2003) and <i>Mercury</i> (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19259
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.439
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.439
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0183P)^2^+1.2171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                1241
_reflns_number_total             1302
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2226.cif
_cod_data_source_block           I
_cod_original_cell_volume        1899.7(8)
_cod_database_code               2216591
_cod_database_fobs_code          2216591