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_7133233
_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, 4(H2 O)'
_chemical_formula_sum            'C6 H20 Ho2 O22'
_chemical_formula_weight         774.08
_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   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                 114.1430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9347(3)
_cell_length_b                   9.6040(3)
_cell_length_c                   9.9542(3)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.74
_cell_measurement_theta_min      2.94
_cell_volume                     953.92(5)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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  0.0304
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14424
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.744
_diffrn_reflns_theta_min         2.944
_exptl_absorpt_coefficient_mu    8.344
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            'PALE YELLOW'
_exptl_crystal_density_diffrn    2.695
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.00070(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2469
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0166
_refine_ls_R_factor_gt           0.0146
_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^)+(0.0134P)^2^+1.0920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0364
_refine_ls_wR_factor_ref         0.0378
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2306
_reflns_number_total             2469
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc02539c2.cif
_cod_data_source_block           olmio3
_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_sg_symbol_H-M      'P 21/c'
_cod_database_code               7133233
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.460
_shelx_estimated_absorpt_t_max   0.685
_shelx_res_checksum              94185
_shelx_hkl_checksum              62165