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_7716983
_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         'C16 H32.04 Cr Cu5 Gd N10 O28.02, 12(H2 O)'
_chemical_formula_sum            'C16 H56.05 Cr Cu5 Gd N10 O40.02'
_chemical_formula_weight         1556.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-07-02 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.569(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   25.425(6)
_cell_length_c                   14.885(3)
_cell_measurement_reflns_used    5827
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.82
_cell_measurement_theta_min      2.41
_cell_volume                     4938.8(19)
_computing_cell_refinement       'Apex2 v2009.7-0'
_computing_data_collection       'Apex2 v2009.7-0 (Bruker, 2009)'
_computing_data_reduction        'Apex2 v2009.7-0'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1385 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            107685
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        28.000
_diffrn_reflns_theta_max         31.991
_diffrn_reflns_theta_min         1.976
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.766
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2  v2009.7-0 (Bruker, 2009)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_description       plate
_exptl_crystal_F_000             3101
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.807
_refine_diff_density_min         -1.366
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         16125
_refine_ls_number_restraints     178
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+27.8581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14321
_reflns_number_total             16125
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02413c2.cif
_cod_data_source_block           09mz426_0m
_cod_depositor_comments
'Adding full bibliography for 7716981--7716983.cif.'
_cod_original_cell_volume        4939(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716983
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.352
_shelx_estimated_absorpt_t_max   0.728
_shelx_res_checksum              82716
_shelx_hkl_checksum              27769