Magnetocaloric efficiency tuning through solvent-triggered 3D to 2D interconversion in holmium(III)-based dynamic MOFs.
El Alouani Dahmouni, Nadia; Orts-Arroyo, Marta; Sanchis-Perucho, Adrián; Moliner, Nicolás; Mayans, Júlia; Pacheco, Mario; Castro, Isabel; De Munno, Giovanni; Marino, Nadia; Ruiz-García, Rafael; Martínez-Lillo, José; Chemical communications (Cambridge, England) 60 (2024) 7451–7454; doi:10.1039/d4cc02539c

data_7133232
_publ_section_title
;
 Magnetocaloric efficiency tuning through solvent-triggered 3D to 2D
 interconversion in holmium(III)-based dynamic MOFs.
;
_journal_issue                   58
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7451
_journal_page_last               7454
_journal_paper_doi               10.1039/d4cc02539c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C6 H12 Ho2 O18, 12(H2 O)'
_chemical_formula_sum            'C6 H36 Ho2 O30'
_chemical_formula_weight         918.21
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-04-29 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   30.500(9)
_cell_length_b                   30.500(9)
_cell_length_c                   7.127(2)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      2.94
_cell_volume                     5742(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'CRYSTAL MAKER, DIAMOND'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6873
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.564
_diffrn_reflns_theta_min         2.961
_exptl_absorpt_coefficient_mu    6.281
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.390
_exptl_crystal_description       prism
_exptl_crystal_F_000             4014
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.036
_refine_diff_density_max         2.474
_refine_diff_density_min         -2.061
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3241
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+255.0972P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1614
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2215
_reflns_number_total             3241
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc02539c2.cif
_cod_data_source_block           olmio4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Direct' was changed
to 'direct' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_atom_sites_solution_secondary' value 'Difmap' was changed
to 'difmap' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7133232--7133233.cif.
;
_cod_original_cell_volume        5741(4)
_cod_database_code               7133232
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.213
_shelx_estimated_absorpt_t_max   0.805
_shelx_res_checksum              20627
_shelx_hkl_checksum              33014