Magnetic field and dilution effects on the slow relaxation of {Er<sub>3</sub>} triangle-based arsenotungstate single-molecule magnets.
Chen, Hanhan; Sun, Lin; Zhang, Jinpeng; Xiao, Zikang; Ma, Pengtao; Wang, Jingping; Zhang, Yiquan; Niu, Jingyang; Dalton transactions (Cambridge, England : 2003) 49 (2020) 12458–12465; doi:10.1039/d0dt01831g

data_7705200
_publ_section_title
;
 Magnetic field and dilution effects on the slow relaxation of
 {Er<sub>3</sub>} triangle-based arsenotungstate single-molecule magnets.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12458
_journal_page_last               12465
_journal_paper_doi               10.1039/d0dt01831g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'0.5(C16 H12 As8 Er0.6 K40 O395.6 W76 Y11.4), 21.2(O)'
_chemical_formula_sum            'C8 H6 As4 Er0.3 K20 O219 W38 Y5.7'
_chemical_formula_weight         12231.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-28 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.644(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.520(3)
_cell_length_b                   24.926(4)
_cell_length_c                   22.516(3)
_cell_measurement_reflns_used    9192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.46
_cell_volume                     10629(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Helios multilayer optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            107923
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.301
_diffrn_source_type              Microfocus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.250
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1649 before and 0.0739 after correction.
The Ratio of minimum to maximum transmission is 0.4904.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.822
_exptl_crystal_description       block
_exptl_crystal_F_000             10745
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.263
_refine_diff_density_min         -1.952
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1360
_refine_ls_number_reflns         18904
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0236P)^2^+196.7053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0744
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16629
_reflns_number_total             18904
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01831g2.cif
_cod_data_source_block           1973438
_cod_depositor_comments
'Adding full bibliography for 7705198--7705200.cif.'
_cod_original_formula_sum        'C8 H6 As4 Er0.30 K20 O219 W38 Y5.70'
_cod_database_code               7705200
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.389
_shelx_estimated_absorpt_t_min   0.152
_diffrn_source_source            'Incoatc Ius 3.0 '
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(As1) \\sim Ueq, Uanis(K3) \\sim Ueq, Uanis(O71) \\sim Ueq, Uanis(O39W)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O72) \\sim Ueq, Uanis(K8) \\sim Ueq, Uanis(K9) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
3. Others
 Fixed Sof: Y1(0.95) Y2(0.95) Y3(0.95) Er1(0.05) Er2(0.05) Er3(0.05) K6(0.75)
 K7(0.75) K8(0.5) K9(0.5) O16W(0.5) O19W(0.6) K15(0.5) K14(0.5) O22W(0.6)
 O20W(0.7) O33W(0.5) O34W(0.5) K13(0.5) O38W(0.5) O39W(0.5) O40W(0.5) O35W(0.5)
 O42W(0.5) O43W(0.4) O44W(0.4) O45W(0.5) O21W(0.3)
4.a Ternary CH refined with riding coordinates:
 C2(H2)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
;
_shelx_res_checksum              24032
_shelx_fab_checksum              46723
_olex2_submission_special_instructions 'No special instructions were received'