Spontaneous N<sub>2</sub>-diboranylation of [W(N<sub>2</sub>)<sub>2</sub>(dppe)<sub>2</sub>] with B<sub>2</sub>Br<sub>4</sub>(SMe<sub>2</sub>)<sub>2</sub>.
Haufe, Lisa C.; Arrowsmith, Merle; Dietz, Maximilian; Gärtner, Annalena; Bertermann, Rüdiger; Braunschweig, Holger; Dalton transactions (Cambridge, England : 2003)  (2022) –; doi:10.1039/d2dt02135h

data_7710778
_publ_section_title
;
 Spontaneous N<sub>2</sub>-diboranylation of
 [W(N<sub>2</sub>)<sub>2</sub>(dppe)<sub>2</sub>] with
 B<sub>2</sub>Br<sub>4</sub>(SMe<sub>2</sub>)<sub>2</sub>.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt02135h
_journal_year                    2022
_chemical_formula_moiety         'C60 H60 B2 Br4 N2 P4 S W'
_chemical_formula_sum            'C60 H60 B2 Br4 N2 P4 S W'
_chemical_formula_weight         1490.15
_chemical_name_systematic        1-SMe2
_chemical_properties_physical
'Air-sensitive,Moisture-sensitive,Heat-sensitive,decomposes through loss of SMe2 upon exposure to vacuum'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'CIF-fill 1.2l (K.Radacki 2005-20)'
_audit_update_record
;
2022-05-18 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.149(13)
_cell_angle_beta                 104.315(12)
_cell_angle_gamma                90.505(17)
_cell_formula_units_Z            2
_cell_length_a                   10.399(5)
_cell_length_b                   16.792(7)
_cell_length_c                   17.471(8)
_cell_measurement_reflns_used    9242
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      2.35
_cell_volume                     2956(2)
_computing_cell_refinement       'Saint+ ver. V8.40A (Bruker AXS)'
_computing_data_collection       'BIS 2011.8 / APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.40A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65688
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.129
_diffrn_reflns_theta_min         1.203
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    4.842
_exptl_absorpt_correction_T_max  0.3856
_exptl_absorpt_correction_T_min  0.2401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.208
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         15915
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.0917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12127
_reflns_number_total             15915
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02135h2.cif
_cod_data_source_block           test_a_CCDC1
_cod_database_code               7710778
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.265
_shelx_estimated_absorpt_t_max   0.476
_shelx_res_checksum              32358
_shelx_hkl_checksum              73129