Extended Bis(anthraoxa)quinodimethanes with Nine and Ten Consecutively Fused Six-Membered Rings: Neutral Diradicaloids and Charged Diradical Dianions/Dications.
Dong, Shaoqiang; Gopalakrishna, Tullimilli Y.; Han, Yi; Phan, Hoa; Tao, Tao; Ni, Yong; Liu, Gang; Chi, Chunyan; Journal of the American Chemical Society 141 (2019) 62–66; doi:10.1021/jacs.8b10279

data_4133483
_publ_section_title
;
 Extended Bis(anthraoxa)quinodimethanes with Nine and Ten Consecutively
 Fused Six-Membered Rings: Neutral Diradicaloids and Charged Diradical
 Dianions/Dications.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              62
_journal_page_last               66
_journal_paper_doi               10.1021/jacs.8b10279
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C96 H94 O2'
_chemical_formula_weight         1279.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                82.881(2)
_cell_angle_beta                 75.763(2)
_cell_angle_gamma                65.380(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7262(7)
_cell_length_b                   14.1728(8)
_cell_length_c                   22.2771(12)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.80
_cell_measurement_theta_min      3.95
_cell_volume                     3539.5(3)
_computing_cell_refinement       'APEX3 v2016.1-0 (Bruker AXS)'
_computing_data_collection       'APEX3 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12317
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        66.828
_diffrn_reflns_theta_max         66.828
_diffrn_reflns_theta_min         3.913
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.752818
_exptl_absorpt_correction_T_min  0.659180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs, (Sheldrick 2012)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         12317
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1021P)^2^+1.8394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.1998
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10448
_reflns_number_total             12317
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b10279_si_002.cif
_cod_data_source_block           h644
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4133483
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.904
_shelx_estimated_absorpt_t_max   0.946
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_shelx_res_checksum              23651
_shelx_hkl_checksum              84697