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_7039341
_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            'C65 H78 Cl Dy N8 Ni2 O17.5'
_chemical_formula_weight         1566.72
_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
_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                71.046(7)
_cell_angle_beta                 88.592(7)
_cell_angle_gamma                68.988(6)
_cell_formula_units_Z            2
_cell_length_a                   13.256(6)
_cell_length_b                   15.998(7)
_cell_length_c                   17.783(8)
_cell_measurement_reflns_used    6018
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      2.31
_cell_volume                     3312(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_unetI/netI     0.1603
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25758
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.449
_exptl_absorpt_coefficient_mu    1.796
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       block
_exptl_crystal_F_000             1606
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.260
_refine_diff_density_max         2.585
_refine_diff_density_min         -2.343
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     963
_refine_ls_number_reflns         13535
_refine_ls_number_restraints     431
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0737
_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^)+(0.1068P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.2241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8094
_reflns_number_total             13535
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01606e2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7039341--7039344.cif.'
_cod_original_formula_sum        'C65 H78 Cl Dy N8 Ni2 O17.50'
_cod_database_code               7039341
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.606
_shelx_estimated_absorpt_t_max   0.652
_shelx_res_checksum              59253