1',3',4',5',7',8'-Hexafluoro-1,1'',2,2'',3,3'',4,4''-octaphenyl-2',6'-dihydrodispiro[cyclopenta-1,3-diene-5,2'-naphthalene-6',5''-cyclopenta-1'',3''-diene] dichloromethane monosolvate
Li, Shuhong; Acta Crystallographica Section E 67 (2011) o2208–; doi:10.1107/S1600536811030285

data_2231198
_publ_section_title
;
 1',3',4',5',7',8'-Hexafluoro-1,1'',2,2'',3,3'',4,4''-octaphenyl-2',6'-dihydrodispiro[cyclopenta-1,3-diene-5,2'-naphthalene-6',5''-cyclopenta-1'',3''-diene]
 dichloromethane monosolvate
;
_journal_coeditor_code           LD2019
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2208
_journal_paper_doi               10.1107/S1600536811030285
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C66 H40 F6, C H2 Cl2'
_chemical_formula_moiety         'C66 H40 F6, C H2 Cl2'
_chemical_formula_sum            'C67 H42 Cl2 F6'
_chemical_formula_weight         1031.91
_chemical_name_common
;
1',3',4',5',7',8'-Hexafluoro-1,1'',2,2'',3,3'',4,4''-octaphenyl-2',6'-
dihydrodispiro[cyclopenta-1,3-diene-5,2'-naphthalene-6',5''-cyclopenta-
1'',3''-diene] dichloromethane monosolvate
;
_chemical_name_systematic
;
1',3',4',5',7',8'-hexafluoro-2,2'',3,3'',4,4'',5,5''-
octaphenyldispiro[cyclopentane-1,2'-naphthalene-6',1''-cyclopentane]-
2,2'',4,4''-tetraene
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.67(3)
_cell_angle_beta                 73.38(3)
_cell_angle_gamma                84.91(3)
_cell_formula_units_Z            1
_cell_length_a                   9.1652(18)
_cell_length_b                   11.814(2)
_cell_length_c                   12.353(3)
_cell_measurement_reflns_used    17659
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.75
_cell_volume                     1259.9(5)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 2001)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 2001)'
_computing_data_reduction        'RAPID-AUTO (Rigaku, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP area-detector'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0932
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10301
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.9657
_exptl_absorpt_correction_T_min  0.9473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.417
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5748
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0916
_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^)+(0.0807P)^2^+0.7579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1979
_refine_ls_wR_factor_ref         0.2129
_reflns_number_gt                4416
_reflns_number_total             5748
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ld2019.cif
_cod_data_source_block           I
_cod_original_cell_volume        1259.9(4)
_cod_database_code               2231198
_cod_database_fobs_code          2231198