meso-Triaryl-Substituted Smaragdyrins: Facile Aromaticity Switching.
Xie, Daguan; Liu, Yang; Rao, Yutao; Kim, Gakhyun; Zhou, Mingbo; Yu, Donghai; Xu, Ling; Yin, Bangshao; Liu, Shubin; Tanaka, Takayuki; Aratani, Naoki; Osuka, Atsuhiro; Liu, Qingyun; Kim, Dongho; Song, Jianxin; Journal of the American Chemical Society 140 (2018) 16553–16559; doi:10.1021/jacs.8b07973

data_4133023
_publ_section_title
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 meso-Triaryl-Substituted Smaragdyrins: Facile Aromaticity Switching.
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_journal_issue                   48
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16553
_journal_page_last               16559
_journal_paper_doi               10.1021/jacs.8b07973
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C63 H48 B Cl3 Cu F2 N5 O'
_chemical_formula_weight         1109.76
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.5594(9)
_cell_length_b                   11.4252(2)
_cell_length_c                   32.9221(8)
_cell_measurement_reflns_used    12145
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.3770
_cell_measurement_theta_min      4.1250
_cell_volume                     11118.5(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  supernova
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31383
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.992
_diffrn_reflns_theta_max         66.992
_diffrn_reflns_theta_min         4.020
_exptl_absorpt_coefficient_mu    2.309
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       block
_exptl_crystal_F_000             4576
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         9883
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0980
_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^)+(0.1054P)^2^+42.0469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2528
_refine_ls_wR_factor_ref         0.2586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8822
_reflns_number_total             9883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b07973_si_005.cif
_cod_data_source_block           8
_cod_database_code               4133023
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              40459
_shelx_hkl_checksum              62129