Influence of alcoholic solvent and acetate anion coordination mode variations on structures and magnetic properties of heterometallic Zn<sub>2</sub>Dy<sub>2</sub> tetranuclear clusters.
Ke, Hongshan; Wei, Wen; Zhang, Yi-Quan; Zhang, Jun; Xie, Gang; Chen, Sanping; Dalton transactions (Cambridge, England : 2003) 47 (2018) 16616–16626; doi:10.1039/c8dt03983f

data_7048030
_publ_section_title
;
 Influence of alcoholic solvent and acetate anion coordination mode
 variations on structures and magnetic properties of heterometallic
 Zn<sub>2</sub>Dy<sub>2</sub> tetranuclear clusters.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16616
_journal_page_last               16626
_journal_paper_doi               10.1039/c8dt03983f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'C78 H90 Dy2 N4 O18 Zn2, 4(C H2 Cl2), 2(C H4 O), 0.1(H2 O)'
_chemical_formula_sum            'C84 H106.2 Cl8 Dy2 N4 O20.1 Zn2'
_chemical_formula_weight         2232.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-10-23
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.07.08 svn.r3312 for OlexSys, GUI svn.r5203)
;
_audit_update_record
;
2018-10-26 deposited with the CCDC.
2018-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                114.089(3)
_cell_angle_beta                 92.470(3)
_cell_angle_gamma                116.270(3)
_cell_formula_units_Z            1
_cell_length_a                   13.920(2)
_cell_length_b                   14.776(2)
_cell_length_c                   15.569(2)
_cell_measurement_reflns_used    4268
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.66
_cell_measurement_theta_min      2.50
_cell_volume                     2521.6(6)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.970
_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  0.0493
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22644
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.671
_exptl_absorpt_coefficient_mu    2.209
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0900 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.7920.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1127
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.119
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         11232
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0574P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1186
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9007
_reflns_number_total             11232
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03983f2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7048029--7048030.cif.
;
_cod_original_formula_sum        'C84 H106.20 Cl8 Dy2 N4 O20.10 Zn2'
_cod_database_code               7048030
_shelx_estimated_absorpt_t_max   0.666
_shelx_estimated_absorpt_t_min   0.608
_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. Restrained distances
 O9-H9A
 0.87 with sigma of 0.01
 C39-H9A
 1.905747 with sigma of 0.02
 Dy1-H9A
 2.966103 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O71) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: O71(0.05) H71A(0.05) H71B(0.05)
5.a Riding coordinates:
 O42(H42), O71(H71A,H71B)
5.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C41(H41A,H41B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C0AA(H0AA), C13(H13), C22(H22),
 C23(H23), C24(H24), C26(H26), C27(H27), C30(H30), C31(H31)
5.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C10(H10A,H10B,H10C)
;
_shelx_shelxl_version_number     2018/3
_olex2_submission_special_instructions 'No special instructions were received'