A new family of decanuclear Ln7Cr3 clusters exhibiting a magnetocaloric effect
Yin, Jia-Jia; Lu, Tian-Qi; Chen, Cheng; Shi, Hai-Yan; Zhuang, Gui-Lin; Zheng, Jun; Fang, Xiaolong; Zheng, Xiu-Ying; RSC Advances 11 (2021) 17346–17351; doi:10.1039/D1RA02734D

data_7242826
_publ_section_title
;
 A new family of decanuclear Ln7Cr3 clusters exhibiting a magnetocaloric
 effect
;
_journal_issue                   28
_journal_name_full               'RSC Advances'
_journal_page_first              17346
_journal_page_last               17351
_journal_paper_doi               10.1039/D1RA02734D
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C22 H42 Cr2 Dy5 O41, 2(Cl O4)'
_chemical_formula_sum            'C22 H114 Cl7 Cr2 Dy5 O90'
_chemical_formula_weight         2983.78
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc23y8gt
_audit_creation_date             2019-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-06 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3983(8)
_cell_length_b                   23.5501(12)
_cell_length_c                   18.7638(7)
_cell_measurement_reflns_used    14130
_cell_measurement_temperature    150
_cell_measurement_theta_max      68.24
_cell_measurement_theta_min      3.75
_cell_volume                     8571.9(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31347
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.272
_diffrn_reflns_theta_min         3.754
_diffrn_source                   'GeniX 3D HF Cu'
_exptl_absorpt_coefficient_mu    28.194
_exptl_absorpt_correction_T_max  0.5967
_exptl_absorpt_correction_T_min  0.0144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.312
_exptl_crystal_description       block
_exptl_crystal_F_000             5852
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.3
_platon_squeeze_details
;
;
_refine_diff_density_max         2.109
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         7705
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1168P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1891
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5105
_reflns_number_total             7705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra02734d2.cif
_cod_data_source_block           Dy5Cr2
_cod_database_code               7242826
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H12 of O12, H13 of O13, H11 of O11, H9 of O9
 At 1.5 times of:
  All C(H,H,H) groups, H10 of O10
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 O11(H11), O12(H12), O13(H13)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C0AA(H0AA,H0AB)
3.c Aromatic/amide H refined with riding coordinates:
 O9(H9)
3.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C11(H11A,H11B,H11C)
;
_shelx_res_checksum              91443
_shelx_fab_checksum              48367
_platon_dy5cr2_details
;
Because of disorder, 7 ClO4- and 21 water molecules were omited. 
This valueis calculated based upon elemental analysis data,
and TGA data.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'