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_7709311
_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 H20 B4 F6 N8 O'
_chemical_formula_weight         569.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 100.3310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3897(2)
_cell_length_b                   21.0157(6)
_cell_length_c                   13.7432(4)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.79
_cell_measurement_theta_min      3.38
_cell_volume                     2383.85(11)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18845
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.879
_diffrn_reflns_theta_min         3.382
_exptl_absorpt_coefficient_mu    0.730
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         4316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0517P)^2^+0.8755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1035
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3793
_reflns_number_total             4316
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04203c2.cif
_cod_data_source_block           20200522li_shenzhen_4B_2_0m_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7709311
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.944
_shelx_res_checksum              56751