C-C and C-O bond formation reactivity of nickel complexes supported by the pyridinophane <sup>Me</sup>N3C ligand.
Leung, Joshua Ji-Nung; Bae, Dae Young; Moshood, Yusuff; Mirica, Liviu M.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 5286–5292; doi:10.1039/d5dt00135h

data_7718158
_publ_section_title
;
 C-C and C-O bond formation reactivity of nickel complexes supported by
 the pyridinophane <sup>Me</sup>N3C ligand.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5286
_journal_page_last               5292
_journal_paper_doi               10.1039/d5dt00135h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C21 H27 N5 Ni, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C23 H30 F12 N6 Ni P2'
_chemical_formula_weight         739.18
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-10-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-23 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                88.4600(10)
_cell_angle_beta                 89.9270(10)
_cell_angle_gamma                80.0500(10)
_cell_formula_units_Z            4
_cell_length_a                   13.2054(4)
_cell_length_b                   13.5806(4)
_cell_length_c                   17.2734(5)
_cell_measurement_reflns_used    82215
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.33
_cell_volume                     3050.05(16)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0372
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            168081
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.434
_diffrn_reflns_theta_min         1.901
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1131 before and 0.0539 after correction.
The Ratio of minimum to maximum transmission is 0.8909.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.561
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.548
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         12529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0449P)^2^+7.2937P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11673
_reflns_number_total             12529
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00135h2.cif
_cod_data_source_block           mo_ed36x_0m
_cod_depositor_comments
'Adding full bibliography for 7718154--7718158.cif.'
_cod_database_code               7718158
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.811
_shelx_estimated_absorpt_t_min   0.650
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b), C35(H35a,H35b), C29(H29a,H29b), C7(H7a,H7b), C28(H28a,H28b),
 C14(H14a,H14b), C36(H36a,H36b), C8(H8a,H8b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C26(H26), C5(H5), C22(H22), C25(H25), C4(H4), C10(H10),
 C31(H31), C24(H24), C32(H32), C33(H33), C12(H12), C11(H11)
2.c Idealised Me refined as rotating group:
 C38(H38a,H38b,H38c), C19(H19a,H19b,H19c), C17(H17a,H17b,H17c), C40(H40a,H40b,
 H40c), C42(H42a,H42b,H42c), C16(H16a,H16b,H16c), C37(H37a,H37b,H37c), C43(H43a,
 H43b,H43c), C45(H45a,H45b,H45c), C21(H21a,H21b,H21c)
;
_shelx_res_checksum              1406
_shelx_hkl_checksum              30892
_olex2_submission_special_instructions 'No special instructions were received'