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_1562550
_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            'C33 H40 Si Zr2'
_chemical_formula_weight         647.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90
_cell_angle_beta                 100.188(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3405(2)
_cell_length_b                   25.5764(6)
_cell_length_c                   14.2103(4)
_cell_measurement_reflns_used    24573
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.51
_cell_measurement_theta_min      1.55
_cell_volume                     2983.54(13)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2012)'
_computing_data_reduction        X-AREA
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54638
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         1.592
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'LANA (Stoe & Cie, 2012)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.526
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7938
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0265
_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^)+(0.0485P)^2^+0.0281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0712
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6546
_reflns_number_total             7938
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cy00531f3.cif
_cod_data_source_block           ks1520
_cod_depositor_comments
'Adding full bibliography for 1562548--1562551.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1562550
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              52155