Effect of coordination anion substitutions on relaxation dynamics of defect dicubane Zn<sub>2</sub>Dy<sub>2</sub> tetranuclear clusters.
Ke, Hongshan; Wei, Wen; Yang, Yongsheng; Zhang, Jun; Zhang, Yi-Quan; Xie, Gang; Chen, Sanping; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7844–7852; doi:10.1039/c9dt01074b

data_7701577
_publ_section_title
;
 Effect of coordination anion substitutions on relaxation dynamics of
 defect dicubane Zn<sub>2</sub>Dy<sub>2</sub> tetranuclear clusters.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7844
_journal_page_last               7852
_journal_paper_doi               10.1039/c9dt01074b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C74 H84 Dy2 N6 O20 Zn2, 2(C3 H6 O)'
_chemical_formula_sum            'C80 H96 Dy2 N6 O22 Zn2'
_chemical_formula_weight         1949.36
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-23
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.04.18 svn.r3594 for OlexSys, GUI svn.r5739)
;
_audit_update_record
;
2019-04-23 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.245(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.7944(17)
_cell_length_b                   14.3871(18)
_cell_length_c                   20.258(3)
_cell_measurement_reflns_used    3169
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.37
_cell_measurement_theta_min      2.46
_cell_volume                     4019.5(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29674
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         1.736
_exptl_absorpt_coefficient_mu    2.504
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0972 before and 0.0708 after correction. The Ratio of minimum to maximum transmission is 0.6699. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            'yellowish yellow'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       block
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.656
_refine_diff_density_min         -2.184
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9169
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0695P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1430
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6592
_reflns_number_total             9169
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01074b2.cif
_cod_data_source_block           1
_cod_database_code               7701577
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.690
_shelx_estimated_absorpt_t_min   0.585
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C16) = Uanis(C16A)
Uanis(C18) = Uanis(C18A)
Uanis(C34) = Uanis(C34A)
Uanis(C17) = Uanis(C17A)
3. Rigid body (RIGU) restrains
 C33, C36, C35, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15, C17, C16, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33, C35A, C36A, C34A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15, C17A, C16A, C18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C36A)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
 Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=1-FVAR(2)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(2)
5.a Riding coordinates:
 C18(H18A,H18B,H18C), O10(H10A), C34A(H34D,H34E,H34F), C17A(H17D,H17E,H17F),
 C18A(H18D,H18E,H18F)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C13(H13), C22(H22),
 C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C31(H31)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C36A(H36D,H36E,H36F),
 C35A(H35D,H35E,H35F), C16A(H16D,H16E,H16F)
;
_shelx_res_checksum              27988
_olex2_submission_special_instructions 'No special instructions were received'