Carbene transfer reactivity from a nickelacyclobutane.
Sansores-Paredes, María L G; Lutz, Martin; Moret, Marc-Etienne; Chemical communications (Cambridge, England) 60 (2024) 12397–12400; doi:10.1039/d4cc04273e

data_7133786
_publ_section_title
;
 Carbene transfer reactivity from a nickelacyclobutane.
;
_journal_issue                   85
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12397
_journal_page_last               12400
_journal_paper_doi               10.1039/d4cc04273e
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C56 H45 Ni P3'
_chemical_formula_sum            'C56 H45 Ni P3'
_chemical_formula_weight         869.54
_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   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-06-25 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.245(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5744(4)
_cell_length_b                   23.4453(7)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      1.71
_cell_volume                     4714.4(3)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex3
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1313
_diffrn_reflns_av_unetI/netI     0.1330
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
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_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.766
_diffrn_reflns_theta_min         1.737
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS-2012/1
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       needle
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.575
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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     550
_refine_ls_number_reflns         12991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0702P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1558
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7764
_reflns_number_total             12991
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc04273e3.cif
_cod_data_source_block           l1053a
_cod_depositor_comments          'Adding full bibliography for 7133786.cif.'
_cod_original_cell_volume        4714.5(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7133786
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              14024
_shelx_hkl_checksum              73635
_shelx_fab_checksum              34644