Photochromic dithienylethene-containing four-coordinate boron(iii) compounds with a spirocyclic scaffold
Fung, Tony Ho-Ching; Wong, Cheok-Lam; Tang, Wai-Kit; Leung, Ming-Yi; Low, Kam-Hung; Yam, Vivian Wing-Wah; Chemical Communications  (2022) –; doi:10.1039/D2CC00107A

data_7129842
_publ_section_title
;
 Photochromic dithienylethene-containing four-coordinate boron(iii)
 compounds with a spirocyclic scaffold
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00107A
_journal_year                    2022
_chemical_formula_moiety         'C37 H28 B N S3'
_chemical_formula_sum            'C37 H28 B N S3'
_chemical_formula_weight         593.59
_chemical_properties_physical    Light-sensitive
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-08 deposited with the CCDC.	2022-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.866(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4218(8)
_cell_length_b                   13.8031(8)
_cell_length_c                   17.3437(10)
_cell_measurement_reflns_used    10012
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.53
_cell_measurement_theta_min      3.65
_cell_volume                     3040.5(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2019.3-2click4 (Bruker Nano, 2019)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'XP, VERSION 5'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 VENTURE FIXED-CHI PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1228
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33180
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.715
_diffrn_reflns_theta_min         3.647
_diffrn_source                   'I\mS HB micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.430
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.113
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0678
_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^)+(0.0748P)^2^+4.8839P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1928
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4104
_reflns_number_total             5547
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc00107a2.cif
_cod_data_source_block           cu_CHEM0856
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7129842
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.632
_shelx_estimated_absorpt_t_max   0.771
_shelx_res_checksum              85174