Synthesis and characterization of heterotrimetallic Mg-Ni-Mg complexes with amidinato ligands.
Zhang, Rongping; Cai, Yanping; Xu, Xin; Dalton transactions (Cambridge, England : 2003) 54 (2025) 3437–3443; doi:10.1039/d4dt03495c

data_1573700
_publ_section_title
;
 Synthesis and characterization of heterotrimetallic Mg-Ni-Mg complexes
 with amidinato ligands.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3437
_journal_page_last               3443
_journal_paper_doi               10.1039/d4dt03495c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C50 H88 Mg2 N4 Ni P2'
_chemical_formula_sum            'C50 H88 Mg2 N4 Ni P2'
_chemical_formula_weight         914.51
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-08-03
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-12-06 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                107.9280(10)
_cell_angle_beta                 93.3990(10)
_cell_angle_gamma                105.3290(10)
_cell_formula_units_Z            1
_cell_length_a                   9.0128(4)
_cell_length_b                   10.6971(4)
_cell_length_c                   15.9172(6)
_cell_measurement_reflns_used    9648
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.37
_cell_volume                     1391.49(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.0720
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30580
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         2.826
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1181 before and 0.0832 after correction.
The Ratio of minimum to maximum transmission is 0.7119.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'dull light colourless'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_description       block
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         6378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0440P)^2^+0.4568P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1228
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4899
_reflns_number_total             6378
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03495c2.cif
_cod_data_source_block           mo_20200605c_0ma
_cod_depositor_comments
'Adding full bibliography for 1573698--1573702.cif.'
_cod_database_code               1573700
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.913
_shelx_estimated_absorpt_t_min   0.897
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C21(H21), C17(H17), C8(H8), C24(H24)
1.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C13(H13)
1.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C20(H20A,H20B,H20C), C7(H7A,H7B,H7C), C22(H22A,H22B,H22C),
 C6(H6A,H6B,H6C), C19(H19A,H19B,H19C), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C),
 C10(H10A,H10B,H10C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C)
;
_shelx_res_checksum              43408
_olex2_submission_special_instructions 'No special instructions were received'