Thiacalix[4]arene-supported mononuclear lanthanide compounds: slow magnetic relaxation in dysprosium and erbium analogues
Ge, Jing-Yuan; Chen, Zhongyan; Wang, Hai-Ying; Wang, Haiou; Wang, Peng; Duan, Xing; Huo, Dexuan; New Journal of Chemistry 42 (2018) 17968–; doi:10.1039/C8NJ04016H

data_7057769
_publ_section_title
;
 Thiacalix[4]arene-supported mononuclear lanthanide compounds: slow
 magnetic relaxation in dysprosium and erbium analogues
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17968
_journal_paper_doi               10.1039/C8NJ04016H
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C59 H85 Co O13 P3 S4 Tb'
_chemical_formula_sum            'C59 H85 Co O13 P3 S4 Tb'
_chemical_formula_weight         1441.29
_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-2016/6
_audit_update_record
;
2018-06-27 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                99.3020(10)
_cell_angle_beta                 99.7090(10)
_cell_angle_gamma                102.88
_cell_formula_units_Z            2
_cell_length_a                   11.2885(3)
_cell_length_b                   16.1038(4)
_cell_length_c                   20.2585(6)
_cell_measurement_reflns_used    8804
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.406
_cell_measurement_theta_min      2.501
_cell_volume                     3461.76(16)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20392
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.326
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.518
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         12834
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0942P)^2^+0.5657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1287
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11177
_reflns_number_total             12834
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj04016h2.cif
_cod_data_source_block           Tb
_cod_depositor_comments
'Adding full bibliography for 7057767--7057770.cif.'
_cod_original_cell_volume        3461.70(16)
_cod_database_code               7057769
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.764
_shelx_estimated_absorpt_t_max   0.796
_shelx_res_checksum              99980