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_1550298
_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            'C47.5 H40.5 B Cl N2'
_chemical_formula_weight         685.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                90
_cell_angle_beta                 106.15(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.13(4)
_cell_length_b                   17.76(3)
_cell_length_c                   19.24(3)
_cell_measurement_reflns_used    6672
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      21.72
_cell_measurement_theta_min      2.44
_cell_volume                     7263(2)
_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 0.987
_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  0.1775
_diffrn_reflns_av_unetI/netI     0.1933
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            41480
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.232
_diffrn_reflns_theta_min         2.545
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       Block
_exptl_crystal_F_000             2892
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.745
_exptl_transmission_factor_min   0.596
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.132
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_coef       0.0070(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         15059
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.2104
_refine_ls_R_factor_gt           0.1236
_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^)+(0.1800P)^2^+19.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3025
_refine_ls_wR_factor_ref         0.3516
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                8145
_reflns_number_total             15059
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc04210a2.cif
_cod_data_source_block           B3b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

2019-02-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C95 H81 B2 Cl2 N4'
_cod_original_formula_weight         1371.15
_cod_original_formula_units_Z            4
_cod_original_cell_volume        7262(23)
_cod_database_code               1550298
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.983
_shelx_res_checksum              5802