Lanthanoid single-ion magnets with the LnN10 coordination geometry
Zhong-Xia Jiang; Jun-Liang Liu; Yan-Cong Chen; Jiang Liu; Jian-Hua Jia; Ming-Liang Tong; Chem.Commun. 52 (2016) 6261–; doi:

data_7119062
_publ_section_title
;
 Lanthanoid single-ion magnets with the LnN10 coordination geometry
;
_journal_name_full               Chem.Commun.
_journal_page_first              6261
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C41 H38 Er F9 N14 O9 S3'
_chemical_formula_weight         1305.29
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1jwvkt
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-09-24 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.6900(4)
_cell_length_b                   19.5456(5)
_cell_length_c                   24.4270(5)
_cell_measurement_reflns_used    14785
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.6260
_cell_measurement_theta_min      3.3110
_cell_volume                     9878.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35340
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    1.929
_exptl_absorpt_correction_T_max  0.8672
_exptl_absorpt_correction_T_min  0.7607
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5208
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.799
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         10620
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+47.1558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                8890
_reflns_number_total             10620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc01695b2.cif
_cod_data_source_block           er
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7119062