Displacement of η<sup>5</sup>-cyclopentadienyl ligands from half-sandwich C,C-(NHC-cyanoalkyl)-nickel(ii) metallacycles: further insight into the structure of the resulting Cp-free nickelacycles and a catalytic activity study.
Cardoso, Bernardo de P; Bernard-Schaaf, Jean-Marie; Shahane, Saurabh; Veiros, Luis F.; Chetcuti, Michael J.; Ritleng, Vincent; Dalton transactions (Cambridge, England : 2003) 47 (2018) 1535–1547; doi:10.1039/c7dt04560c

data_7045149
_publ_section_title
;
 Displacement of \h<sup>5</sup>-cyclopentadienyl ligands from
 half-sandwich C,C-(NHC-cyanoalkyl)-nickel(ii) metallacycles: further
 insight into the structure of the resulting Cp-free nickelacycles and a
 catalytic activity study.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1535
_journal_page_last               1547
_journal_paper_doi               10.1039/c7dt04560c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C12 H13 N3 Ni'
_chemical_formula_sum            'C12 H13 N3 Ni'
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_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_audit_update_record
;
2017-11-16 deposited with the CCDC.
2017-12-22 downloaded from the CCDC.
;
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_theta_min      2.73
_cell_volume                     1113.34(5)
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_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_number            16574
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       prism
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_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: thf'
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_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.050
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+0.2627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                3557
_reflns_number_total             4192
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7045149--7045150.cif.'
_cod_database_code               7045149
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