A planar triangular Dy3 + Dy3 single-molecule magnet with a toroidal magnetic moment.
Li, Xiao-Lei; Wu, Jianfeng; Tang, Jinkui; Le Guennic, Boris; Shi, Wei; Cheng, Peng; Chemical communications (Cambridge, England) 52 (2016) 9570–9573; doi:10.1039/c6cc05326b

data_7124888
_publ_section_title
;
 A planar triangular Dy3 + Dy3 single-molecule magnet with a toroidal
 magnetic moment.
;
_journal_issue                   61
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9570
_journal_page_last               9573
_journal_paper_doi               10.1039/c6cc05326b
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety
'C40 H66 Dy6 N12 O26, 8(Br), 6(C H4 O), 2(C2 H3 N)'
_chemical_formula_sum            'C50 H96 Br8 Dy6 N14 O32'
_chemical_formula_weight         3019.68
_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
_audit_creation_date             2015-12-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-01-07 deposited with the CCDC.
2016-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                72.433(3)
_cell_angle_beta                 82.638(4)
_cell_angle_gamma                89.180(4)
_cell_formula_units_Z            1
_cell_length_a                   11.225(2)
_cell_length_b                   12.338(2)
_cell_length_c                   18.269(3)
_cell_measurement_reflns_used    4912
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.30
_cell_volume                     2391.5(7)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.160
_diffrn_reflns_theta_min         1.776
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.043
_exptl_absorpt_correction_T_max  0.0101
_exptl_absorpt_correction_T_min  0.0013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1206 before and 0.0446 after correction.
The Ratio of minimum to maximum transmission is 0.1287.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    2.097
_exptl_crystal_description       BAR-SHAPED
_exptl_crystal_F_000             1426
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         5.740
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         9415
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0851
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1560P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2260
_refine_ls_wR_factor_ref         0.2555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6064
_reflns_number_total             9415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc05326b2.cif
_cod_data_source_block           Dy6-Br
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7124888
_shelx_estimated_absorpt_t_max   0.447
_shelx_estimated_absorpt_t_min   0.158
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(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
 C21-O14
 1.43 with sigma of 0.02
 C24-O17
 1.43 with sigma of 0.02
3.a Riding coordinates:
 O3(H3), O6(H6), O7(H7), O8(H8A,H8B), O9(H9A,H9B), O10(H10A,H10B), O11(H11A,
 H11B), O12(H12A,H12B), O13(H13A,H13B), N2(H2), N5(H5), O14(H14), O16(H16A),
 O17(H17A)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5A), C8(H8), C10(H10), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_shelx_res_checksum              8738
_shelx_fab_checksum              15331
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'