Cooperative Metathesis of H-H/Sn-CAr bonds in stannylene-Ni0 systems
Gilch, Jonas M.; Iddrisu, Mustapha; Keil, Philip M.; Szilvasi, Tibor; Hadlington, Terrance John; Chemical Science  (2026) –; doi:10.1039/D5SC09496H

data_1576695
_publ_section_title
;
 Cooperative metathesis of H-H/Sn-C<sup>Ar</sup> bonds in
 stannylene-Ni<sup>0</sup> systems.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              7938
_journal_page_last               7946
_journal_paper_doi               10.1039/d5sc09496h
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C80 H112 N3 Ni P Si Sn'
_chemical_formula_sum            'C80 H112 N3 Ni P Si Sn'
_chemical_formula_weight         1352.18
_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           SHELXL-2018/3
_audit_update_record
;
2025-10-01 deposited with the CCDC.	2026-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                84.37(3)
_cell_angle_beta                 81.89(3)
_cell_angle_gamma                77.88(3)
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_cell_length_c                   21.998(4)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    150(2)
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_ambient_temperature      150(2)
_diffrn_detector                 Pilatus300K
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0981
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            50602
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.320
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            blue-purple
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_exptl_crystal_description       needle
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_refine_diff_density_max         0.797
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         14872
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_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0658
_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^)+(0.0839P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8683
_reflns_number_total             14872
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 1576689--1576698.cif.'
_cod_original_cell_volume        3785.3(14)
_cod_database_code               1576695
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              87695