Synthesis, crystal structures and magnetic properties of a series of pentanuclear heterometallic [CuII3LnIII2] (Ln = Ho, Dy, and Gd) complexes containing mixed organic ligands
Chen, Yong; Long, Qiao-Qiao; Hu, Zhao-Bo; Wang, Hui-Sheng; Huang, Zhi-Yong; Chen, Wei; Song, You; Zhang, Zai-Chao; Yang, Feng-Jun; New Journal of Chemistry 43 (2019) 8101–; doi:10.1039/C9NJ00892F

data_7058336
_publ_section_title
;
 Synthesis, crystal structures and magnetic properties of a series of
 pentanuclear heterometallic [CuII3LnIII2] (Ln = Ho, Dy, and Gd) complexes
 containing mixed organic ligands
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8101
_journal_paper_doi               10.1039/C9NJ00892F
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C56 H78 Cl2 Cu3 Dy2 N16 O14'
_chemical_formula_weight         1785.86
_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
;
2019-04-16 deposited with the CCDC.    2019-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.9270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3998(6)
_cell_length_b                   20.2013(8)
_cell_length_c                   28.1694(12)
_cell_measurement_reflns_used    8445
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3057
_cell_measurement_theta_min      2.8824
_cell_volume                     7055.3(5)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            35967
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.893
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.127
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_description       plate
_exptl_crystal_F_000             3564
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.023
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.154
_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     844
_refine_ls_number_reflns         12322
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0257P)^2^+23.1059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8476
_reflns_number_total             12322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj00892f2.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
'Adding full bibliography for 7058336--7058338.cif.'
_cod_database_code               7058336
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              26412
_shelx_fab_checksum              2138