2,7-Dibromo-10'<i>H</i>-spiro[fluorene-9,9'-phenanthren]-10'-one
Chen, Yih-Chun; Watanabe, Motonori; Wen, Yuh-Sheng; Chang, Yuan Jay; IUCrData 2 (2017) x170301–; doi:10.1107/S2414314617003017

data_1545381
_publ_section_title
;
 2,7-Dibromo-10'<i>H</i>-spiro[fluorene-9,9'-phenanthren]-10'-one
;
_journal_coeditor_code           SU5344
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170301
_journal_paper_doi               10.1107/S2414314617003017
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C26 H14 Br2 O'
_chemical_formula_moiety         'C26 H14 Br2 O'
_chemical_formula_sum            'C26 H14 Br2 O'
_chemical_formula_weight         502.19
_chemical_name_systematic
;
2,7-Dibromo-10'<i>H</i>-spiro[fluorene-9,9'-phenanthren]-10'-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 92.179(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.5110(10)
_cell_length_b                   8.9191(7)
_cell_length_c                   25.2761(15)
_cell_measurement_reflns_used    9798
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      2.68
_cell_volume                     3944.8(4)
_computing_cell_refinement
;
SAINT (Bruker, 2001)
;
_computing_data_collection
;
APEX2 (Bruker, 2001)
;
_computing_data_reduction
;
SAINT (Bruker, 2001)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            122604
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.065
_diffrn_reflns_theta_min         1.952
_exptl_absorpt_coefficient_mu    4.125
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.6401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.260
_refine_diff_density_max         1.455
_refine_diff_density_min         -0.492
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+4.6257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0634
_reflns_number_gt                7162
_reflns_number_total             8667
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5344sup1.cif
_cod_data_source_block           I
_cod_database_code               1545381
_cod_database_fobs_code          1545381
_shelx_hkl_checksum              50012
_shelx_res_checksum              2339
_shelxl_version_number           .2013