(<i>E</i>)-3,3',4,4',7,7',8,8'-Octamethyl-2<i>H</i>,2'<i>H</i>-1,1'-bi(cyclopenta[<i>fg</i>]acenaphthylenylidene)-2,2',5,5',6,6'-hexaone dichloromethane monosolvate
McCandless, Gregory T.; Sygula, Andrzej; Rabideau, Peter W.; Watkins, Steven F.; Fronczek, Frank R.; Acta Crystallographica Section E 68 (2012) o1458–o1459; doi:10.1107/S1600536812016091

data_2234736
_publ_section_title
;
 (<i>E</i>)-3,3',4,4',7,7',8,8'-Octamethyl-2<i>H</i>,2'<i>H</i>-1,1'-bi(cyclopenta[<i>fg</i>]acenaphthylenylidene)-2,2',5,5',6,6'-hexaone
 dichloromethane monosolvate
;
_journal_coeditor_code           MW2064
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1458
_journal_page_last               o1459
_journal_paper_doi               10.1107/S1600536812016091
_journal_volume                  68
_journal_year                    2012
_chemical_formula_moiety         'C36 H24 O6, C H2 Cl2'
_chemical_formula_sum            'C37 H26 Cl2 O6'
_chemical_formula_weight         637.48
_chemical_name_systematic
;
(<i>E</i>)-3,3',4,4',7,7',8,8'-Octamethyl-2<i>H</i>,2'<i>H</i>-1,1'-
bi(cyclopenta[<i>fg</i>]acenaphthylenylidene)-2,2',5,5',6,6'-hexaone
dichloromethane monosolvate
;
_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           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.241(10)
_cell_angle_beta                 101.501(9)
_cell_angle_gamma                95.204(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6644(15)
_cell_length_b                   10.959(2)
_cell_length_c                   15.856(3)
_cell_measurement_reflns_used    6338
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.546
_cell_volume                     1462.7(5)
_computing_cell_refinement
;
SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
;
DENZO and SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008), SXGRAPH (Farrugia, 1999)
and ADDSYM (Spek, 2003)
;
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Nonius KappaCCD diffractometer (with an Oxford Cryosystems cryostream cooler)
;
_diffrn_measurement_method       CCD
_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  0.0312
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12739
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.272
_exptl_absorpt_correction_T_max  0.9559
_exptl_absorpt_correction_T_min  0.9147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(HKL SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.8
_refine_diff_density_min         -0.397
_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     414
_refine_ls_number_reflns         6679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+0.9955P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                5001
_reflns_number_total             6679
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mw2064.cif
_cod_data_source_block           I
_cod_database_code               2234736
_cod_database_fobs_code          2234736