Heterometallic Cu/Ln cluster chemistry: ferromagnetically-coupled {Cu<sub>4</sub>Ln<sub>2</sub>} complexes exhibiting single-molecule magnetism and magnetocaloric properties.
Alexandropoulos, Dimitris I.; Cunha-Silva, Luis; Tang, Jinkui; Stamatatos, Theocharis C.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 11934–11941; doi:10.1039/c8dt01780h

data_7047031
_publ_section_title
;
 Heterometallic Cu/Ln cluster chemistry: ferromagnetically-coupled
 {Cu<sub>4</sub>Ln<sub>2</sub>} complexes exhibiting single-molecule
 magnetism and magnetocaloric properties.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11934
_journal_page_last               11941
_journal_paper_doi               10.1039/c8dt01780h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C30 H30 Cu4 Dy2 N16 O30, 2(C2 H3 N)'
_chemical_formula_sum            'C34 H36 Cu4 Dy2 N18 O30'
_chemical_formula_weight         1755.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             '2 May 2018'
_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_audit_update_record
;
2018-05-02 deposited with the CCDC.
2018-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                83.608(11)
_cell_angle_beta                 76.354(13)
_cell_angle_gamma                81.327(11)
_cell_formula_units_Z            1
_cell_length_a                   11.428(3)
_cell_length_b                   11.885(4)
_cell_length_c                   12.111(4)
_cell_measurement_reflns_used    8565
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.74
_cell_measurement_theta_min      2.23
_cell_volume                     1575.3(9)
_computing_cell_refinement       'SAINT (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.934
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12642
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.740
_diffrn_reflns_theta_min         3.700
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.762
_exptl_absorpt_correction_T_max  0.686
_exptl_absorpt_correction_T_min  0.503
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_exptl_absorpt_process_details
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_description       plate
_exptl_crystal_F_000             854
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.727
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5629
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.727
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0524P)^2^+14.1009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4978
_reflns_number_total             5629
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01780h2.cif
_cod_data_source_block           cudy_sq(Cu4Dy2)
_cod_depositor_comments
'Adding full bibliography for 7047029--7047031.cif.'
_cod_original_cell_volume        1575.3(8)
_cod_database_code               7047031
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.551
_shelx_estimated_absorpt_t_max   0.705
_shelx_res_checksum              82201
_shelx_fab_checksum              27649