Wheel-like Gd42 Polynuclear Complex with Significant Magnetocaloric Effect
Che, ZiWei; Chen, JiTun; Wang, TianTian; Yan, Han; Zhou, Teng-Da; Guo, Rui; Sun, Wenbin; CrystEngComm  (2022) –; doi:10.1039/D2CE00315E

data_7244661
_publ_section_title
;
 Wheel-like Gd42 Polynuclear Complex with Significant Magnetocaloric
 Effect
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00315E
_journal_year                    2022
_chemical_formula_sum            'C280 H378 Dy42 O238'
_chemical_formula_weight         14376.80
_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   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2022-02-28 deposited with the CCDC.	2022-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                104.020(2)
_cell_angle_beta                 103.807(2)
_cell_angle_gamma                99.650(2)
_cell_formula_units_Z            1
_cell_length_a                   16.7204(7)
_cell_length_b                   31.9354(13)
_cell_length_c                   32.9423(13)
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.16
_cell_volume                     16091.7(12)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0972
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            360368
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         1.942
_exptl_absorpt_coefficient_mu    4.872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18990
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       block
_exptl_crystal_F_000             6734
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.888
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2570
_refine_ls_number_reflns         65786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.113
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                39890
_reflns_number_total             65786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00315e2.cif
_cod_data_source_block           2-Dy
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7244661
_shelx_estimated_absorpt_t_min   0.442
_shelx_estimated_absorpt_t_max   0.642
_shelxl_version_number           2014-3
_shelx_res_checksum              18947
_shelx_hkl_checksum              17825
_shelx_fab_checksum              51484