The Opposite and Amplifying Effect of B-N Coordination on Photophysical Properties of Regioisomers with an Unsymmetrical Backbone
Zeng, Chao; Yuan, Kang; Wang, Nan; Peng, Tai; Wu, Gang; Wang, Suning; Chemical Science  (2019) –; doi:10.1039/C8SC04210A

data_1550297
_publ_section_title
;
 The Opposite and Amplifying Effect of B-N Coordination on Photophysical
 Properties of Regioisomers with an Unsymmetrical Backbone
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04210A
_journal_year                    2019
_chemical_formula_sum            'C45 H37 B N2 S'
_chemical_formula_weight         648.67
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-26 deposited with the CCDC.
2018-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                63.989(11)
_cell_angle_beta                 89.736(13)
_cell_angle_gamma                69.795(12)
_cell_formula_units_Z            2
_cell_length_a                   9.741(4)
_cell_length_b                   13.927(5)
_cell_length_c                   15.334(6)
_cell_measurement_reflns_used    4625
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      23.85
_cell_measurement_theta_min      2.27
_cell_volume                     1727.7(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1469
_diffrn_reflns_av_unetI/netI     0.1358
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27025
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.248
_diffrn_reflns_theta_min         2.681
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_description       Block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.145
_exptl_transmission_factor_max   0.745
_exptl_transmission_factor_min   0.611
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0650
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0598P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4284
_reflns_number_total             7646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc04210a2.cif
_cod_data_source_block           b4b
_cod_depositor_comments
;

2019-03-17
Changing absurd Z value and formula.                 miguel
;
_cod_original_cell_volume        1727.6(11)
_cod_original_formula_sum        'C4.09 H3.36 B0.09 N0.18 S0.09'
_cod_original_formula_units_Z    22
_cod_original_formula_weight     58.97
_cod_database_code               1550297
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.982
_shelx_res_checksum              27266