Slow magnetic dynamics in centrosymmetric didysprosium and equilateral triangular tridysprosium molecules.
Wu, Si-Guo; Zhan, Chang-Ye; Huang, Guo-Zhang; Ruan, Ze-Yu; Liu, Jun-Liang; Tong, Ming-Liang; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4164–4171; doi:10.1039/d0dt00481b

data_7703967
_publ_section_title
;
 Slow magnetic dynamics in centrosymmetric didysprosium and equilateral
 triangular tridysprosium molecules.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4164
_journal_page_last               4171
_journal_paper_doi               10.1039/d0dt00481b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C122 H82 Dy2 N4 O12, 2(C H2 Cl2), 2(H2 O)'
_chemical_formula_sum            'C124 H90 Cl4 Dy2 N4 O14'
_chemical_formula_weight         2326.79
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-18 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                94.343(2)
_cell_angle_beta                 100.650(2)
_cell_angle_gamma                98.303(2)
_cell_formula_units_Z            1
_cell_length_a                   12.3641(7)
_cell_length_b                   13.1540(8)
_cell_length_c                   16.3210(11)
_cell_measurement_reflns_used    7040
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.395
_cell_measurement_theta_min      2.554
_cell_volume                     2567.0(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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      119.88
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_unetI/netI     0.1131
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29360
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_min         1.912
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.618
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0963 before and 0.0654 after correction. The Ratio of minimum to maximum transmission is 0.7595. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1174
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.072
_refine_diff_density_max         2.096
_refine_diff_density_min         -1.755
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         11624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0586P)^2^+6.5201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1432
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8712
_reflns_number_total             11624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00481b2.cif
_cod_data_source_block           Dy2
_cod_database_code               7703967
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.892
_shelx_estimated_absorpt_t_min   0.735
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O7(H7A,H7B)
2.b Secondary CH2 refined with riding coordinates:
 C62(H62A,H62B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6A), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C32(H32), C33(H33), C37(H37), C38(H38), C39(H39),
 C40(H40), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C51(H51),
  C53(H53), C54(H54), C55(H55), C57(H57), C58(H58), C59(H59)
2.d Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C)
;
_shelx_res_checksum              92935
_olex2_submission_special_instructions 'No special instructions were received'