3,7-Dichloro-3,7-diphenylbenzo[1,2-<i>c</i>;4,5-<i>c</i>']difuran-1,5(3<i>H</i>,7<i>H</i>)-dione cyclohexane 0.25-solvate
Shan Liu; Jing-Ning Liu; Guang-Liang Song; Ya-Ming Wu; Hong-Jun Zhu; Acta Crystallographica Section E 62 (2006) o3099–o3100; doi:10.1107/S160053680602410X

data_2209554
_publ_section_title
;3,7-Dichloro-3,7-diphenylbenzo[1,2-<i>c</i>;4,5-<i>c</i>']difuran-1,5(3<i>H</i>,7<i>H</i>)-dione
 cyclohexane 0.25-solvate
;
_journal_coeditor_code           HK2067
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3099
_journal_page_last               o3100
_journal_paper_doi               10.1107/S160053680602410X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C22 H12 Cl4 O8, 0.25C6 H12'
_chemical_formula_moiety         'C22 H12 Cl4 O8, 0.25C6 H12'
_chemical_formula_sum            'C23.5 H15 Cl4 O8'
_chemical_formula_weight         432.26
_chemical_name_systematic
;
3,7-Dichloro-3,7-diphenylbenzo[1,2-c;4,5-c']difuran-1,5(3H,7H)-dione
cyclohexane 0.25-solvate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   10.817(2)
_cell_length_b                   13.679(3)
_cell_length_c                   29.370(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    315(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     4345.8(15)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1985)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      313(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4254
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  0.9378
_exptl_absorpt_correction_T_min  0.9088
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4254
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1731
_refine_ls_R_factor_gt           0.0864
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.07P)^2^+6P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1968
_refine_ls_wR_factor_ref         0.2293
_reflns_number_gt                1954
_reflns_number_total             4254
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2067.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               2209554
_cod_database_fobs_code          2209554