Redox-state dependent activation of silanes and ammonia with reverse polarity (PC<sub>carbene</sub>P)Ni complexes: electrophilic vs. nucleophilic carbenes.
LaPierre, Etienne A.; Piers, Warren E.; Gendy, Chris; Dalton transactions (Cambridge, England : 2003) 47 (2018) 16789–16797; doi:10.1039/c8dt04409k

data_7048006
_publ_section_title
;
 Redox-state dependent activation of silanes and ammonia with reverse
 polarity (PC<sub>carbene</sub>P)Ni complexes: electrophilic vs.
 nucleophilic carbenes.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16789
_journal_page_last               16797
_journal_paper_doi               10.1039/c8dt04409k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C28 H40 Br Ni P2, F6 Sb'
_chemical_formula_sum            'C28 H40 Br F6 Ni P2 Sb'
_chemical_formula_weight         812.91
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-22 deposited with the CCDC.
2018-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.797(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.454(11)
_cell_length_b                   14.888(13)
_cell_length_c                   18.079(18)
_cell_measurement_reflns_used    5916
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      2.26
_cell_volume                     3335(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'LinXTL v. 5.9.1 (Spasyuk, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19982
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.776
_exptl_absorpt_coefficient_mu    2.719
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
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_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.099
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_refine_ls_number_reflns         5828
_refine_ls_number_restraints     372
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0759
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_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^)+(0.0305P)^2^+8.6285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0921
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4061
_reflns_number_total             5828
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04409k2.cif
_cod_data_source_block           mo_CGEL171205014_0m
_cod_depositor_comments
'Adding full bibliography for 7048006--7048012.cif.'
_cod_database_code               7048006
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              23555