Rare single-molecule magnets with six-coordinate Ln(III) ions exhibiting a trigonal antiprism configuration.
Yao, Min-Xia; Zhu, Zhao-Xia; Lu, Xing-Yun; Deng, Xiao-Wei; Jing, Su; Dalton transactions (Cambridge, England : 2003) 45 (2016) 10689–10695; doi:10.1039/c6dt01606e

data_7039343
_publ_section_title
;
 Rare single-molecule magnets with six-coordinate Ln(III) ions exhibiting
 a trigonal antiprism configuration.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10689
_journal_page_last               10695
_journal_paper_doi               10.1039/c6dt01606e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C60 H68 Gd N9 Ni2 O16'
_chemical_formula_weight         1445.90
_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_method           SHELXL-2014/7
_audit_update_record
;
2016-05-19 deposited with the CCDC.
2016-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                72.987(2)
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_cell_measurement_temperature    173(2)
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_cell_volume                     3084.8(3)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'OLEX 2'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.978
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_diffrn_reflns_point_group_measured_fraction_full 0.978
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_diffrn_reflns_theta_min         3.082
_exptl_absorpt_coefficient_mu    1.742
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+1.8800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                10528
_reflns_number_total             13209
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01606e2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7039341--7039344.cif.'
_cod_database_code               7039343
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