1,3-<i>trans</i>-1,4-<i>cis</i>-1,2-Bis(2,4-dichlorophenyl)-1,2,3,3a,8,8a-hexahydrobenzo[<i>e</i>]pentalene-3-spiro-2'-indan-3a,1'-diol acetone solvate
Da-Qing Shi; Zheng-Yi Li; Chun-Ling Shi; Guo-Lan Dou; Acta Crystallographica Section E 61 (2005) o3219–o3221; doi:10.1107/S1600536805028114

data_2207027
_publ_section_title
;1,3-<i>trans</i>-1,4-<i>cis</i>-1,2-Bis(2,4-dichlorophenyl)-1,2,3,3a,8,8a-hexahydrobenzo[<i>e</i>]pentalene-3-spiro-2'-indan-3a,1'-diol
 acetone solvate
;
_journal_coeditor_code           OB6560
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3219
_journal_page_last               o3221
_journal_paper_doi               10.1107/S1600536805028114
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C32 H24 Cl4 O2, C3 H6 O'
_chemical_formula_moiety         'C32 H24 Cl4 O2, C3 H6 O'
_chemical_formula_sum            'C35 H30 Cl4 O3'
_chemical_formula_weight         640.39
_chemical_name_systematic
;
1,3-trans-1,4-cis-1,2-Bis(2,4-dichlorophenyl)-1,2,3,3a,8,8a-
hexahydrobenzo[e]pentalene-3-spiro-2'-indan-3a,1'-diol acetone solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 116.931(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.620(8)
_cell_length_b                   10.443(3)
_cell_length_c                   20.993(5)
_cell_measurement_reflns_used    2726
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.609
_cell_measurement_theta_min      2.495
_cell_volume                     6180(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15854
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.418
_exptl_absorpt_correction_T_max  0.9399
_exptl_absorpt_correction_T_min  0.8539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5442
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0568P)^2^+14.2540P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1698
_reflns_number_gt                2710
_reflns_number_total             5442
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6560.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207027
_cod_database_fobs_code          2207027