2,9b-<i>trans</i>-3,9b-<i>cis</i>-2,3-Bis(4-bromophenyl)-2,3,3a,4,5,9b,1',2',3',4'-decahydro-1<i>H</i>-benzo[<i>e</i>]indene-1-spiro-2'-naphthalene-1',9b-diol acetone solvate
Daqing Shi; Chunling Shi; Xiangshan Wang; Liangce Rong; Hongwen Hu; Acta Crystallographica Section E 60 (2004) o1859–o1861; doi:10.1107/S1600536804023268

data_2204413
_publ_section_title
;2,9b-<i>trans</i>-3,9b-<i>cis</i>-2,3-Bis(4-bromophenyl)-2,3,3a,4,5,9b,1',2',3',4'-decahydro-1<i>H</i>-benzo[<i>e</i>]indene-1-spiro-2'-naphthalene-1',9b-diol
 acetone solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1859
_journal_page_last               o1861
_journal_paper_doi               10.1107/S1600536804023268
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C34 H30 Br2 O2, C3 H6 O1'
_chemical_formula_moiety         'C34 H30 Br2 O2, C3 H6 O1'
_chemical_formula_sum            'C37 H36 Br2 O3'
_chemical_formula_weight         688.48
_chemical_melting_point          .428E-305
_chemical_name_systematic
;2,9b-cis-3,9b-trans-2,3-Bis(4-bromophenyl)-2,3,3a,4,5,9b,1',2',3',4'-decahydro-
1H-benzo[e]indene-1-spiro-2'-naphthalene-1',9b-diol
 acetone solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                77.870(10)
_cell_angle_beta                 67.730(10)
_cell_angle_gamma                81.020(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4270(10)
_cell_length_b                   12.0420(10)
_cell_length_c                   12.992(2)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.14
_cell_measurement_theta_min      2.97
_cell_volume                     1611.7(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'SHELXTL (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.1354
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6445
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        6.96
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.549
_exptl_absorpt_correction_T_max  0.700
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1994)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.303
_refine_ls_extinction_coef       0.0067(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.800
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5836
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.800
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0361
_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^)+(0.01P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0403
_refine_ls_wR_factor_ref         0.0450
_reflns_number_gt                2436
_reflns_number_total             5836
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6283.cif
_cod_data_source_block           I
_cod_original_cell_volume        1611.8(4)
_cod_database_code               2204413
_cod_database_fobs_code          2204413