Synthesis, structures and magnetism of heterotrimetallic Ni-Cu-Ln complexes based on a dicompartmental imine-oxime ligand
Zhu, Zhao-Xia; Cai, Li-Zheng; Deng, Xiao-Wei; Zhou, Yanling; Yao, Min-Xia; New J. Chem. 41 (2017) 11097–11103; doi:10.1039/C7NJ01955F

data_7056537
_publ_section_title
;
 Synthesis, structures and magnetism of heterotrimetallic Ni-Cu-Ln
 complexes based on a dicompartmental imine-oxime ligand
;
_journal_issue                   19
_journal_name_full               'New J. Chem.'
_journal_page_first              11097
_journal_page_last               11103
_journal_paper_doi               10.1039/C7NJ01955F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C172 H170 Cu2 Ho2 N8 Ni2 O34'
_chemical_formula_weight         3467.51
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-18 deposited with the CCDC.
2017-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.845(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.2892(7)
_cell_length_b                   21.8955(10)
_cell_length_c                   21.2964(8)
_cell_measurement_reflns_used    8556
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      3.03
_cell_volume                     7827.6(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36039
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.417
_diffrn_reflns_theta_min         2.960
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            'yellow brown'
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3556
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.797
_refine_diff_density_min         -2.024
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     998
_refine_ls_number_reflns         14151
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0597
_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^)+(0.0858P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8816
_reflns_number_total             14151
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj01955f2.cif
_cod_data_source_block           4
_cod_database_code               7056537
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.713
_shelx_estimated_absorpt_t_max   0.809
_shelx_res_checksum              17113