Oxidative addition of elemental selenium to 1,4,2,5-diazadiborinine.
Goh, Gillian Kor Hwee; Li, Yongxin; Kinjo, Rei; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7514–7518; doi:10.1039/c9dt01081e

data_7049848
_publ_section_title
;
 Oxidative addition of elemental selenium to 1,4,2,5-diazadiborinine.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7514
_journal_page_last               7518
_journal_paper_doi               10.1039/c9dt01081e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C66 H58 B2 Cl2 N4'
_chemical_formula_weight         999.68
_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
;
2019-03-30 deposited with the CCDC.    2019-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                93.7410(9)
_cell_angle_beta                 92.4577(8)
_cell_angle_gamma                104.6101(9)
_cell_formula_units_Z            1
_cell_length_a                   8.0320(2)
_cell_length_b                   12.9483(3)
_cell_length_c                   13.2734(3)
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.9918
_cell_measurement_theta_min      2.3296
_cell_volume                     1330.44(5)
_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_molecular_graphics    'XP Version 5'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         31.10
_diffrn_reflns_theta_min         2.33
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.98
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_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         8530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.7625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                6501
_reflns_number_total             8530
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01081e2.cif
_cod_data_source_block           rei1088m
_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 7049846--7049848.cif.
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_cod_database_code               7049848
_shelx_res_checksum              2308