Controllable syntheses and magnetic properties of novel homoleptic triple-decker lanthanide complexes.
Gao, Feng; Wang, Lei; Zhu, Guang-Zhou; Liu, Yu-Han; Yang, Han; Li, Xiang; Yang, Ke; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13360–13368; doi:10.1039/c9dt02565k

data_7700799
_publ_section_title
;
 Controllable syntheses and magnetic properties of novel homoleptic
 triple-decker lanthanide complexes.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13360
_journal_page_last               13368
_journal_paper_doi               10.1039/c9dt02565k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C65 H52 Cl5 N8 O6 Tb2'
_chemical_formula_weight         1536.23
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-01-05 deposited with the CCDC.    2019-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                87.218(3)
_cell_angle_beta                 88.798(3)
_cell_angle_gamma                78.065(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9749(10)
_cell_length_b                   13.2493(10)
_cell_length_c                   17.9295(15)
_cell_measurement_reflns_used    8728
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      3.10
_cell_volume                     3011.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31875
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.429
_diffrn_reflns_theta_min         3.097
_exptl_absorpt_coefficient_mu    2.611
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1522
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.426
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         10949
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0365P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7158
_reflns_number_total             10949
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02565k2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7700797--7700800.cif.'
_cod_database_code               7700799
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.665
_shelx_estimated_absorpt_t_max   0.859
_shelx_res_checksum              4008