An eight-coordinate ytterbium complex with a hexagonal bipyramid geometry exhibiting field-induced single-ion magnet behaviour.
Zhao, Wen; Cui, Huihui; Chen, Xiao-Yun; Yi, Gangji; Chen, Lei; Yuan, Aihua; Luo, Cheng-Lin; Dalton transactions (Cambridge, England : 2003) 48 (2019) 5621–5626; doi:10.1039/c9dt00663j

data_7049541
_publ_section_title
;
 An eight-coordinate ytterbium complex with a hexagonal bipyramid geometry
 exhibiting field-induced single-ion magnet behaviour.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5621
_journal_page_last               5626
_journal_paper_doi               10.1039/c9dt00663j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C24 H54 N3 O11 P2 Tb'
_chemical_formula_weight         781.56
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-10 deposited with the CCDC.    2019-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.70
_cell_volume                     2533.7(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
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_diffrn_reflns_number            19257
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.162
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  0.6625
_exptl_absorpt_correction_T_min  0.5861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.300
_refine_diff_density_max         4.006
_refine_diff_density_min         -2.610
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         960
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0763
_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^)+(0.1500P)^2^+3.3072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2075
_refine_ls_wR_factor_ref         0.2111
_reflns_Friedel_coverage         0.000
_reflns_number_gt                857
_reflns_number_total             960
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00663j2.cif
_cod_data_source_block           2-Tb
_cod_depositor_comments
'Adding full bibliography for 7049540--7049541.cif.'
_cod_database_code               7049541
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.586
_shelx_estimated_absorpt_t_max   0.663
_shelx_res_checksum              5253
_shelx_fab_checksum              27983