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_7710779
_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         'C59 H58 B2 Br4 N4 P4 W'
_chemical_formula_sum            'C59 H58 B2 Br4 N4 P4 W'
_chemical_formula_weight         1472.08
_chemical_name_systematic        3-DMAP
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'CIF-fill 1.2n (K.Radacki 2005-21)'
_audit_update_record
;
2022-05-18 deposited with the CCDC.	2022-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.67(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.893(9)
_cell_length_b                   28.420(13)
_cell_length_c                   25.635(16)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.27
_cell_volume                     13763(13)
_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  0.1138
_diffrn_reflns_av_unetI/netI     0.0906
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28152
_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         26.372
_diffrn_reflns_theta_min         1.070
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    4.130
_exptl_absorpt_correction_T_max  0.6302
_exptl_absorpt_correction_T_min  0.4294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       plate
_exptl_crystal_F_000             5792
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.108
_refine_diff_density_max         1.876
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1357
_refine_ls_number_reflns         28152
_refine_ls_number_restraints     463
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+144.5935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18719
_reflns_number_total             28152
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02135h2.cif
_cod_data_source_block           test_a_sq
_cod_original_cell_volume        13764(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710779
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.494
_shelx_estimated_absorpt_t_max   0.664
_shelx_res_checksum              81529
_shelx_hkl_checksum              85594
_shelx_fab_checksum              41090