‘All three-in-one’: ferromagnetic interactions, single-molecule magnetism and magnetocaloric properties in a new family of [Cu4Ln] (LnIII = Gd, Tb, Dy) clusters
Richardson, Paul; Alexandropoulos, Dimitris I.; Cunha-Silva, Luís; Lorusso, Giulia; Evangelisti, Marco; Tang, Jinkui; Stamatatos, Theocharis C.; Inorganic Chemistry Frontiers 2 (2015) 945–; doi:10.1039/C5QI00146C

data_4348979
_publ_section_title
;
 &#x2018;All three-in-one&#x2019;: ferromagnetic interactions,
 single-molecule magnetism and magnetocaloric properties in a new family
 of [Cu4Ln] (LnIII = Gd, Tb, Dy) clusters
;
_journal_issue                   10
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              945
_journal_paper_doi               10.1039/C5QI00146C
_journal_volume                  2
_journal_year                    2015
_chemical_formula_moiety         'C80 H48 Cu4 Gd O16, C6 N H80'
_chemical_formula_sum            'C110 H128 Cu4 Gd N5 O16'
_chemical_formula_weight         2187.58
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             '11 August 2015'
_audit_creation_method           'SHELXL-2014/7 and enCIFer'
_audit_update_record
;
2015-08-12 deposited with the CCDC.
2015-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.4012(17)
_cell_length_b                   30.4012(17)
_cell_length_c                   23.676(3)
_cell_measurement_reflns_used    9698
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.28
_cell_volume                     21882(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0916
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            397362
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.694
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'SADABS V2012/1 (Bruker AXS Inc.)' 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       prism
_exptl_crystal_F_000             9048
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.148(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1244
_refine_ls_number_reflns         19251
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0644
_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^)+(0.0872P)^2^+61.7458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1623
_reflns_Friedel_coverage         0.876
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                16612
_reflns_number_total             19251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5qi00146c2.cif
_cod_data_source_block           DA2522
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        21882(4)
_cod_database_code               4348979
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.666
_shelx_estimated_absorpt_t_max   0.958
_shelx_res_checksum              5706
_shelx_hkl_checksum              35509