B-O-B Bridged BOPPY Derivatives: Synthesis, Structures, and Acid-Catalyzed Cis-Trans Isomeric Interconversion
Wang, Sisi; Wang, Zhaoli; Song, Wenting; Gao, Hu; Wu, Fan; Zhao, Yue; Chan, Kin Shing; Shen, Zhen; Dalton Transactions  (2022) –; doi:10.1039/D1DT04203C

data_7709310
_publ_section_title
;
 B-O-B Bridged BOPPY Derivatives: Synthesis, Structures, and
 Acid-Catalyzed Cis-Trans Isomeric Interconversion
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04203C
_journal_year                    2022
_chemical_formula_sum            'C22 H21 B3 F6 N8'
_chemical_formula_weight         543.90
_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-2018/3
_audit_update_record
;
2021-06-21 deposited with the CCDC.	2022-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.98(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.593(13)
_cell_length_b                   17.946(12)
_cell_length_c                   15.446(10)
_cell_measurement_reflns_used    1816
_cell_measurement_temperature    199(2)
_cell_measurement_theta_max      43.11
_cell_measurement_theta_min      2.89
_cell_volume                     5510(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      199(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20895
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.184
_diffrn_reflns_theta_max         53.184
_diffrn_reflns_theta_min         2.886
_exptl_absorpt_coefficient_mu    0.600
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.00092(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         4889
_refine_ls_number_restraints     324
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1908
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1972
_reflns_number_total             4889
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04203c2.cif
_cod_data_source_block           shenzhen_wss_3b_0m_a_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7709310
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.942
_shelx_res_checksum              32616
_shelx_fab_checksum              33639