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_7041578
_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
'C50 H68 Dy4 N6 O17 S2, 2(C H4 O), 2(C O), 2(O)'
_chemical_formula_sum            'C54 H88 Dy4 N6 O23 S2'
_chemical_formula_weight         1903.42
_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   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/cc1k2kgn
_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                68.793(9)
_cell_angle_beta                 88.158(11)
_cell_angle_gamma                68.409(9)
_cell_formula_units_Z            1
_cell_length_a                   10.465(6)
_cell_length_b                   13.832(7)
_cell_length_c                   14.762(8)
_cell_measurement_temperature    296(2)
_cell_volume                     1839.7(17)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker SAINT'
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.975
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11398
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.142
_exptl_absorpt_correction_T_max  0.419
_exptl_absorpt_correction_T_min  0.401
_exptl_absorpt_process_details   (sadabs;bruker,2000)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       block
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.203
_refine_diff_density_min         -1.680
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7024
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0657P)^2^+2.5392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1214
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5719
_reflns_number_total             7024
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04456e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7041578--7041580.cif.'
_cod_original_cell_volume        1839.8(17)
_cod_database_code               7041578
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H4a of O4, H9 of O9, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H10 of O10
2. Restrained distances
 O2-C1
 1.45 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.2
4.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C11(H11a,H11b), C12(H12a,H12b), C20(H20a,H20b), C23(H23a,H23b),
 C24(H24a,H24b)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C15(H15), C16(H16), C17(H17), O4(H4a), O9(H9)
4.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C10(H10a,H10b,H10c), C13(H13a,H13b,H13c), C22(H22a,H22b,
 H22c), C26(H26a,H26b,H26c)
4.e Idealised tetrahedral OH refined as rotating group:
 O10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'