Magnetocaloric effect in 1D-polymers bearing 15-metallacrown-5 {GdCu<sub>5</sub>}<sup>3+</sup> units and anionic oxalate complexes.
Pavlishchuk, Anna V.; Kolotilov, Sergey V.; Zeller, Matthias; Pavlishchuk, Vitaly V.; Pointillart, Fabrice; Addison, Anthony W.; Dalton transactions (Cambridge, England : 2003) 53 (2024) 15713–15724; doi:10.1039/d4dt02413c

data_7716982
_publ_section_title
;
 Magnetocaloric effect in 1D-polymers bearing 15-metallacrown-5
 {GdCu<sub>5</sub>}<sup>3+</sup> units and anionic oxalate complexes.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15713
_journal_page_last               15724
_journal_paper_doi               10.1039/d4dt02413c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C32 H48 Cu13 Gd2 N20 O48, 4(H2 O)'
_chemical_formula_sum            'C32 H56 Cu13 Gd2 N20 O52'
_chemical_formula_weight         2693.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-08-22 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                92.029(9)
_cell_angle_beta                 99.867(9)
_cell_angle_gamma                104.771(9)
_cell_formula_units_Z            1
_cell_length_a                   8.803(2)
_cell_length_b                   13.995(4)
_cell_length_c                   16.256(4)
_cell_measurement_reflns_used    8175
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.9561
_cell_measurement_theta_min      2.4356
_cell_volume                     1901.3(8)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_collection       'Apex5 v2023.9-2 (Bruker, 2023)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_refinement
;  
SHELXL-2019/2 (Sheldrick, 2015a, 2019), 
SHELXLE Rev1613 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'isomorphous replacement from 100 K structure'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type
'PhotonII charge-integrating pixel array (CPAD)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       'three circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1555
_diffrn_reflns_av_unetI/netI     0.1454
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45083
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.628
_diffrn_reflns_theta_min         1.894
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    5.387
_exptl_absorpt_correction_T_max  0.2627
_exptl_absorpt_correction_T_min  0.1344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.352
_exptl_crystal_description       plate
_exptl_crystal_F_000             1309
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.070
_refine_diff_density_max         3.746
_refine_diff_density_min         -3.464
_refine_diff_density_rms         0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         9580
_refine_ls_number_restraints     577
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.2173
_refine_ls_R_factor_gt           0.1273
_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^)+(0.1837P)^2^+60.8338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3373
_refine_ls_wR_factor_ref         0.4062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4633
_reflns_number_total             9580
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02413c2.cif
_cod_data_source_block           avp614_2_rt_0m_sq
_cod_depositor_comments
'Adding full bibliography for 7716981--7716983.cif.'
_cod_original_cell_volume        1901.3(9)
_cod_database_code               7716982
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.278
_shelx_estimated_absorpt_t_max   0.704
_shelx_res_checksum              49238
_shelx_hkl_checksum              41799
_shelx_fab_checksum              68235