Zwitterionic Inorganic Benzene Valence Isomer with σ-Bonding between Two π-Orbitals.
Su, Bochao; Ota, Kei; Xu, Kai; Hirao, Hajime; Kinjo, Rei; Journal of the American Chemical Society 140 (2018) 11921–11925; doi:10.1021/jacs.8b08025

data_4133025
_publ_section_title
;
 Zwitterionic Inorganic Benzene Valence Isomer with \s-Bonding between Two
 \p-Orbitals.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11921
_journal_page_last               11925
_journal_paper_doi               10.1021/jacs.8b08025
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C100 H188 B8 K4 N12 O21'
_chemical_formula_weight         2137.49
_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
_cell_angle_alpha                90.0344(18)
_cell_angle_beta                 90.0987(17)
_cell_angle_gamma                106.2799(17)
_cell_formula_units_Z            2
_cell_length_a                   16.2795(4)
_cell_length_b                   17.1593(4)
_cell_length_c                   22.3276(6)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      66.6198
_cell_measurement_theta_min      3.3081
_cell_volume                     5987.0(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1411
_diffrn_reflns_av_unetI/netI     0.1266
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            70951
_diffrn_reflns_theta_full        66.93
_diffrn_reflns_theta_max         66.93
_diffrn_reflns_theta_min         1.98
_diffrn_source                   'Incoatec Microfocus Source'
_diffrn_source_type              'Bruker Kappa Duo APEX2'
_exptl_absorpt_coefficient_mu    1.854
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.556
_refine_ls_extinction_coef       0.0020(2)
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1600
_refine_ls_number_reflns         20409
_refine_ls_number_restraints     1959
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0864
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1440P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2104
_refine_ls_wR_factor_ref         0.2412
_reflns_number_gt                15010
_reflns_number_total             20409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b08025_si_003.cif
_cod_data_source_block           rei858s
_cod_depositor_comments
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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.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_database_code               4133025
_shelx_res_checksum              80900
_shelx_hkl_checksum              54245