Mechanistic insights into dehydrocoupling of amine boranes using dinuclear zirconocene complexes
Lindenau, Kevin; Jannsen, Nora; Rippke, Mirko; Al Hamwi, Hanan; Selle, Carmen; Drexler, Hans-Joachim; Spannenberg, Anke; Sawall, Mathias; Neymeyr, Klaus; Heller, Detlef; Reiß, Fabian; Beweries, Torsten; Catalysis Science & Technology 11 (2021) 4034–4050; doi:10.1039/D1CY00531F

data_1562549
_publ_section_title
;
 Mechanistic insights into dehydrocoupling of amine boranes using
 dinuclear zirconocene complexes
;
_journal_issue                   12
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              4034
_journal_page_last               4050
_journal_paper_doi               10.1039/D1CY00531F
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C29 H40 Si2 Zr2'
_chemical_formula_weight         627.23
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-11 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                89.1575(17)
_cell_angle_beta                 78.2307(18)
_cell_angle_gamma                74.7766(17)
_cell_formula_units_Z            1
_cell_length_a                   8.4309(6)
_cell_length_b                   8.6096(6)
_cell_length_c                   10.3197(8)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.59
_cell_measurement_theta_min      4.38
_cell_volume                     706.99(9)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         microfocus
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            15302
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.646
_diffrn_reflns_theta_max         66.646
_diffrn_reflns_theta_min         5.329
_exptl_absorpt_coefficient_mu    6.955
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       prism
_exptl_crystal_F_000             322
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.136
_refine_diff_density_max         1.595
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2475
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0633P)^2^+0.5415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2467
_reflns_number_total             2475
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cy00531f3.cif
_cod_data_source_block           AX1777
_cod_depositor_comments
'Adding full bibliography for 1562548--1562551.cif.'
_cod_database_code               1562549
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              7287