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_7056536
_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            'C170 H166 Cu2 Gd2 N8 Ni2 O34'
_chemical_formula_weight         3424.10
_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                 103.966(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.2908(17)
_cell_length_b                   22.264(2)
_cell_length_c                   21.455(2)
_cell_measurement_reflns_used    7182
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.98
_cell_volume                     8015.2(13)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0832
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34533
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.914
_exptl_absorpt_coefficient_mu    1.383
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2013)'
_exptl_crystal_colour            'yellow brown'
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.572
_refine_diff_density_min         -1.640
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.257
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     988
_refine_ls_number_reflns         13632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.257
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0959P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.2161
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8007
_reflns_number_total             13632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj01955f2.cif
_cod_data_source_block           1
_cod_database_code               7056536
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.819
_shelx_estimated_absorpt_t_max   0.852
_shelx_res_checksum              82833