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_1573698
_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         'C48 H59 Mg N2 P, 0.5(C6 H14)'
_chemical_formula_sum            'C51 H66 Mg N2 P'
_chemical_formula_weight         762.33
_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_date             2024-12-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-06 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                76.930(3)
_cell_angle_beta                 89.321(3)
_cell_angle_gamma                78.848(3)
_cell_formula_units_Z            4
_cell_length_a                   10.5976(7)
_cell_length_b                   19.2049(13)
_cell_length_c                   23.4676(17)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      52.84
_cell_measurement_theta_min      2.37
_cell_volume                     4562.1(5)
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.1100
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            63230
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.170
_diffrn_reflns_theta_min         2.095
_diffrn_source_current           3.14
_diffrn_source_power             0.2194232
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5888
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1493 before and 0.0825 after correction.
The Ratio of minimum to maximum transmission is 0.7838.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         18697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.0753
_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^)+(0.1158P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1983
_refine_ls_wR_factor_ref         0.2347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9965
_reflns_number_total             18697
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03495c2.cif
_cod_data_source_block           ga220824d_0m_a
_cod_depositor_comments
'Adding full bibliography for 1573698--1573702.cif.'
_cod_database_code               1573698
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.977
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C68(H68), C84(H84), C36(H36), C20(H20), C81(H81), C33(H33), C9(H9), C6(H6),
 C54(H54), C57(H57)
1.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C60(H60A,H60B), C99(H99A,H99B), C98(H98A,H98B), C100(H10D,
 H10E), C101(H10F,H10G)
1.c Aromatic/amide H refined with riding coordinates:
 C66(H66), C16(H16), C64(H64), C18(H18), C42(H42), C94(H94), C74(H74),
 C96(H96), C93(H93), C95(H95), C92(H92), C80(H80), C44(H44), C38(H38), C70(H70),
  C45(H45), C39(H39), C90(H90), C40(H40), C71(H71), C41(H41), C73(H73),
 C26(H26), C72(H72), C48(H48), C86(H86), C28(H28), C46(H46), C23(H23), C24(H24),
  C22(H22), C47(H47), C89(H89), C76(H76), C32(H32), C79(H79), C88(H88),
 C25(H25), C29(H29), C87(H87), C30(H30), C78(H78), C31(H31), C77(H77)
1.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C52(H52A,H52B,H52C), C10(H10A,H10B,
 H10C), C4(H4A,H4B,H4C), C11(H11A,H11B,H11C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C),
 C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C82(H82A,H82B,H82C), C34(H34A,H34B,H34C),
  C55(H55A,H55B,H55C), C59(H59A,H59B,H59C), C7(H7A,H7B,H7C), C61(H61A,H61B,
 H61C), C83(H83A,H83B,H83C), C58(H58A,H58B,H58C), C56(H56A,H56B,H56C), C35(H35A,
 H35B,H35C), C97(H97A,H97B,H97C), C102(H10H,H10I,H10J)
;
_shelx_res_checksum              8365
_olex2_submission_special_instructions 'No special instructions were received'