Tetradecanuclearity in 3d-4f chemistry: relaxation and magnetocaloric effects in [NiLn] species.
Canaj, Angelos B.; Kalofolias, Dimitris A.; Siczek, Milosz; Lis, Tadeusz; McNab, Robbie; Lorusso, Giulia; Inglis, Ross; Evangelisti, Marco; Milios, Constantinos J.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3449–3452; doi:10.1039/c7dt00102a

data_7041993
_publ_section_title
;
 Tetradecanuclearity in 3d-4f chemistry: relaxation and magnetocaloric
 effects in [NiLn] species.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3449
_journal_page_last               3452
_journal_paper_doi               10.1039/c7dt00102a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'Gd8 Ni6 O58 N14 C152 H154, C2 H3 N, H2 O'
_chemical_formula_sum            'C154 H159 Gd8 N15 Ni6 O59'
_chemical_formula_weight         4773.20
_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_method           SHELXL-2014/7
_audit_update_record
;
2016-12-02 deposited with the CCDC.
2017-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                69.20(4)
_cell_angle_beta                 83.19(3)
_cell_angle_gamma                83.63(3)
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_cell_length_b                   18.199(7)
_cell_length_c                   18.053(7)
_cell_measurement_reflns_used    10811
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.5000
_cell_measurement_theta_min      2.8838
_cell_volume                     4330(3)
_computing_cell_refinement       'CrysAlisRED (Agilent)'
_computing_data_collection       'CrysAlisCCD (Agilent)'
_computing_data_reduction        'CrysAlisRED (Agilent)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0962
_diffrn_reflns_av_unetI/netI     0.1029
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            44318
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.890
_exptl_absorpt_coefficient_mu    3.739
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red-green
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_description       plates
_exptl_crystal_F_000             2339
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.070
_refine_diff_density_max         3.558
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1095
_refine_ls_number_reflns         16099
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1048P)^2^+6.7218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.2081
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9924
_reflns_number_total             16099
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00102a2.cif
_cod_data_source_block           at2835a
_cod_depositor_comments
'Adding full bibliography for 7041992--7041993.cif.'
_cod_database_code               7041993
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.331
_shelx_estimated_absorpt_t_max   0.780
_shelx_res_checksum              81286