Syntheses, formation mechanisms and structures of a series of linear diborazanes
Li, Huizhen; Wang, Ruirui; Kang, Jiaxin; Li, Shujun; Zhou, Ai-Ju; Han, Dong-xue; Guan, Hong-Yu; Austin, Douglas J.; Yue, Yanfeng; CrystEngComm 23 (2021) 404–410; doi:10.1039/D0CE01196G

data_7241647
_publ_section_title
;
 Syntheses, formation mechanisms and structures of a series of linear
 diborazanes
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              404
_journal_page_last               410
_journal_paper_doi               10.1039/D0CE01196G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C3 H16 B2 N2'
_chemical_formula_sum            'C3 H16 B2 N2'
_chemical_formula_weight         101.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-27 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.733(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.600(2)
_cell_length_b                   9.1048(8)
_cell_length_c                   7.4175(6)
_cell_measurement_reflns_used    3254
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.8821
_cell_measurement_theta_min      3.5555
_cell_volume                     1417.1(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11864
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.207
_diffrn_reflns_theta_min         1.941
_exptl_absorpt_coefficient_mu    0.055
_exptl_crystal_density_diffrn    0.954
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         2282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0547P)^2^+0.5168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1840
_reflns_number_total             2301
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01196g2.cif
_cod_data_source_block           xn_13_13
_cod_depositor_comments
'Adding full bibliography for 7241641--7241647.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7241647
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.992
_shelx_res_checksum              82630