Triangulo-{ErIII3} complex showing field supported slow magnetic relaxation
Gebrezgiabher, Mamo; Schlittenhardt, Sören; Rajnák, Cyril; Kuchár, Juraj; Sergawie, Assefa; Černák, Juraj; Ruben, Mario; Thomas, Madhu; Boča, Roman; RSC Advances 12 (2022) 21674–21680; doi:10.1039/D2RA04328A

data_7245269
_publ_section_title
;
 &#x000D; Triangulo-{ErIII3} complex showing field supported slow magnetic
 relaxation
;
_journal_issue                   33
_journal_name_full               'RSC Advances'
_journal_page_first              21674
_journal_page_last               21680
_journal_paper_doi               10.1039/D2RA04328A
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C24 H33 Cl4 Er3 O25.47'
_chemical_formula_weight         1372.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-15 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.760(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.3111(6)
_cell_length_b                   17.9541(10)
_cell_length_c                   30.2138(14)
_cell_measurement_reflns_used    11624
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      29.3530
_cell_measurement_theta_min      2.6030
_cell_volume                     9325.3(8)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics
;
  Diamond V4.6.4 (Klaus Brandenburg, Crystal Impact GbR, 2020)
;
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      95(2)
_diffrn_detector_area_resol_mean 5.2027
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23900
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.038
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.657
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_description       block
_exptl_crystal_F_000             5222
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.118
_refine_diff_density_max         1.854
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9623
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0280P)^2^+48.8930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0713
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8267
_reflns_number_total             9623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra04328a2.cif
_cod_data_source_block           MG20
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7245269
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.392
_shelx_estimated_absorpt_t_max   0.555
_shelx_res_checksum              34225