'Half-sandwich' Yb^III^ single-ion magnets with metallacrowns
Quan-Wen Li; Jun-Liang Liu; Jian-Hua Jia; Yan-Cong Chen; Jiang Liu; Long-Fei Wang; Ming-Liang Tong; Chem.Commun. 51 (2015) 10291–; doi:10.1039/C5cc03389F

data_7117311
_publ_section_title
;
 'Half-sandwich' Yb^III^ single-ion magnets with metallacrowns
;
_journal_name_full               Chem.Commun.
_journal_page_first              10291
_journal_paper_doi               10.1039/C5cc03389F
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C72 H72 N16 O12 Yb Zn4, 3(C F3 O3 S)'
_chemical_formula_sum            'C75 H72 F9 N16 O21 S3 Yb Zn4'
_chemical_formula_weight         2235.18
_chemical_name_systematic        YbZn4-py
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c'
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-03-25 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.3111(7)
_cell_length_b                   23.3111(7)
_cell_length_c                   19.8660(8)
_cell_measurement_temperature    150(2)
_cell_volume                     10795.3(6)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_laue_measured_fraction_full 0.990
_diffrn_reflns_laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29470
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.212
_exptl_absorpt_coefficient_mu    1.871
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       block
_exptl_crystal_F_000             4484
_exptl_crystal_preparation       'Magnetic properties, Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMF/Ether'
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.096
_exptl_transmission_factor_max   0.836
_exptl_transmission_factor_min   0.797
_refine_diff_density_max         1.688
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         6115
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0776P)^2^+31.2046P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1471
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                4733
_reflns_number_total             6115
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc03389f2.cif
_cod_data_source_block           a
_cod_original_cell_volume        10795.3(8)
_cod_database_code               7117311
_shelx_estimated_absorpt_t_min   0.679
_shelx_estimated_absorpt_t_max   0.841
_shelxl_version_number           2013-2
_shelx_res_checksum              78173
_shelx_fab_checksum              41364