Metal-Stabilized Quinoidal Dibenzo[ g, p]chrysene-Fused Bis-dicarbacorrole System.
Ke, Xian-Sheng; Hong, Yongseok; Lynch, Vincent M.; Kim, Dongho; Sessler, Jonathan L.; Journal of the American Chemical Society 140 (2018) 7579–7586; doi:10.1021/jacs.8b02718

data_4132277
_publ_section_title
;
 Metal-Stabilized Quinoidal Dibenzo[ g, p]chrysene-Fused
 Bis-dicarbacorrole System.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7579
_journal_page_last               7586
_journal_paper_doi               10.1021/jacs.8b02718
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C96 H60 N4 F10 4-, 2 Pd 2+, 4 C H2 Cl2'
_chemical_formula_sum            'C100 H68 Cl8 F10 N4 Pd2'
_chemical_formula_weight         2011.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 100.249(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   44.899(4)
_cell_length_b                   12.1059(11)
_cell_length_c                   16.7796(14)
_cell_measurement_reflns_used    5820
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.18
_cell_volume                     8974.9(14)
_computing_cell_refinement       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_collection       'Apex II release 2010, Bruker AXS, Inc.'
_computing_data_reduction        'Apex II release 2010, Bruker AXS, Inc.'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_publication_material  'XL SHELXTL/Plus, Siemens Analytical'
_computing_structure_refinement  'Shelxl-2014/7, Sheldrick, G. M. 2015'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Nonius Kappa CCD with Bruker Apex II detector'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42110
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.544
_diffrn_reflns_theta_min         1.744
_diffrn_source                   'sealed microfocus tube'
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS.  G. M. Sheldrick. 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       plate
_exptl_crystal_F_000             4056
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         10309
_refine_ls_number_restraints     323
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+9.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7153
_reflns_number_total             10309
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b02718_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        8974.8(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4132277
_shelx_shelxl_version_number     2014/7
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              66686
_shelx_hkl_checksum              61332
_shelx_fab_checksum              350