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_7710780
_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         'C158 H150 B2 Br4 N4 P8 W2'
_chemical_formula_sum            'C158 H150 B2 Br4 N4 P8 W2'
_chemical_formula_weight         3061.53
_chemical_name_systematic        2
_chemical_properties_physical    Air-sensitive,Moisture-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'
_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                63.3289(7)
_cell_angle_beta                 82.3742(6)
_cell_angle_gamma                80.1777(5)
_cell_formula_units_Z            1
_cell_length_a                   14.76174(9)
_cell_length_b                   16.09125(10)
_cell_length_c                   16.44031(12)
_cell_measurement_reflns_used    92467
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      79.9780
_cell_measurement_theta_min      3.0040
_cell_volume                     3431.48(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_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_temperature      99.99(10)
_diffrn_detector                 'HPAD area detector (HyPix 6000)'
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku OD XtaLAB Synergy-S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            145699
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.129
_diffrn_reflns_theta_min         3.014
_diffrn_source                   'microfocus sealed tube (PhotonJet)'
_exptl_absorpt_coefficient_mu    5.709
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.065
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020) Numerical 
absorption correction based on gaussian integration over a multifaceted 
crystal model Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.039
_refine_diff_density_max         1.393
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     987
_refine_ls_number_reflns         13521
_refine_ls_number_restraints     936
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0350P)^2^+2.9806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12725
_reflns_number_total             13521
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02135h2.cif
_cod_data_source_block           AnGa107_LiHa_a
_cod_original_cell_volume        3431.49(5)
_cod_database_code               7710780
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.410
_shelx_estimated_absorpt_t_max   0.804
_shelx_res_checksum              3069
_shelx_hkl_checksum              52292