Probing the magnetic relaxation and magnetic moment arrangement in a series of Dy4 squares.
Wu, Jianfeng; Lin, Shuang-Yan; Shen, Si; Li, Xiao-Lei; Zhao, Lang; Zhang, Li; Tang, Jinkui; Dalton transactions (Cambridge, England : 2003) 46 (2017) 1577–1584; doi:10.1039/c6dt04456e

data_7041579
_publ_section_title
;
 Probing the magnetic relaxation and magnetic moment arrangement in a
 series of Dy4 squares.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1577
_journal_page_last               1584
_journal_paper_doi               10.1039/c6dt04456e
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C52 H60 Dy4 N6 O17 S2, 2(O), 4(H2 O)'
_chemical_formula_sum            'C52 H68 Dy4 N6 O23 S2'
_chemical_formula_weight         1859.24
_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
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/cc1k2kfm
_audit_creation_date             2016-12-18
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.12.12 svn.r3370 for OlexSys, GUI svn.r5273)
;
_audit_update_record
;
2016-12-18 deposited with the CCDC.
2016-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                87.2500(10)
_cell_angle_beta                 82.0570(10)
_cell_angle_gamma                68.6090(10)
_cell_formula_units_Z            1
_cell_length_a                   10.1501(6)
_cell_length_b                   12.5967(8)
_cell_length_c                   13.2679(8)
_cell_measurement_reflns_used    5082
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.32
_cell_volume                     1564.38(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0276
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9792
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    4.869
_exptl_absorpt_correction_T_max  0.360
_exptl_absorpt_correction_T_min  0.339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (sadabs;bruker,2000)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_description       block
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.420
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6146
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0795P)^2^+0.1307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1375
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5005
_reflns_number_total             6146
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04456e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi_scan' changed to
'multi-scan' according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041578--7041580.cif.
;
_cod_original_cell_volume        1564.39(17)
_cod_database_code               7041579
_shelx_shelxl_version_number     2014/7
_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,H) groups
2. Restrained distances
 H12c-H12d = H11a-H11b
 1.35 with sigma of 0.02
 H12c-O12 = H12d-O12 = H11a-O11 = H11b-O11 = H3-O3 = H8a-O8
 0.82 with sigma of 0.02
 H8a-H24a = H8a-H24b = H3-H3a = H3-H3b
 2.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O10) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O12) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 O11(H11a,H11b), O12(H12c,H12d)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C3(H3a,H3b), C12(H12a,H12b), C13(H13a,H13b), C14(H14a,H14b),
 C24(H24a,H24b), C25(H25a,H25b)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), C9(H9), C16(H16), C17(H17), C18(H18), C21(H21)
4.d Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C23(H23a,H23b,H23c)
;
_olex2_submission_special_instructions 'No special instructions were received'