Synthesis, characterization and photophysical studies of a novel polycyclic diborane
Yao, Chang-Jiang; Zhao, Kexiang; Long, Guankui; Li, Xinxiong; Gong, Zhong-Liang; Zhong, Yu-Wu; Gao, Weibo; Li, Yongxin; Ganguly, Rakesh; Li, Gang; Zhang, Qichun; New Journal of Chemistry 43 (2019) 564–; doi:10.1039/C8NJ05550E

data_7058010
_publ_section_title
;
 Synthesis, characterization and photophysical studies of a novel
 polycyclic diborane
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              564
_journal_paper_doi               10.1039/C8NJ05550E
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C64 H96 B2 N4 Si4'
_chemical_formula_weight         1055.42
_chemical_properties_physical    Air-sensitive
_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
_atom_sites_solution_primary     dual
_audit_update_record
;
2018-09-09 deposited with the CCDC.
2018-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                81.090(5)
_cell_angle_beta                 82.566(5)
_cell_angle_gamma                89.760(5)
_cell_formula_units_Z            4
_cell_length_a                   14.598(2)
_cell_length_b                   14.930(2)
_cell_length_c                   31.428(5)
_cell_measurement_reflns_used    9718
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.3962
_cell_measurement_theta_min      2.3789
_cell_volume                     6709.3(17)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'XS, VERSION 2013/1'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30958
_diffrn_reflns_theta_full        27.72
_diffrn_reflns_theta_max         27.72
_diffrn_reflns_theta_min         2.23
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.746
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1684
_refine_ls_number_reflns         30958
_refine_ls_number_restraints     2734
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1538
_refine_ls_R_factor_gt           0.1123
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1699P)^2^+19.1759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3441
_refine_ls_wR_factor_ref         0.3736
_reflns_number_gt                20179
_reflns_number_total             30958
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj05550e2.cif
_cod_data_source_block           zqc87m
_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 

 Adding full bibliography for 7058010.cif.
;
_cod_original_cell_volume        6709.3(18)
_cod_database_code               7058010
_shelx_res_checksum              86506