TbIII/3d–TbIII clusters derived from a 1,4,7-triazacyclononane-based hexadentate ligand with field-induced slow magnetic relaxation and oxygen-sensitive luminescence
Wen, He-Rui; Zhang, Jia-Li; Liang, Fu-Yong; Yang, Kai; Liu, Sui-Jun; Liao, Jin-Sheng; Liu, Cai-Ming; New Journal of Chemistry 43 (2019) 4067–; doi:10.1039/C8NJ05777J

data_7058139
_publ_section_title
;
 TbIII/3d--TbIII clusters derived from a 1,4,7-triazacyclononane-based
 hexadentate ligand with field-induced slow magnetic relaxation and
 oxygen-sensitive luminescence
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4067
_journal_paper_doi               10.1039/C8NJ05777J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C66 H84 Cl N6 O10 Tb Zn2'
_chemical_formula_weight         1446.50
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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_block_doi                 10.5517/ccdc.csd.cc201xvv
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-06-12 deposited with the CCDC.
2019-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.790(3)
_cell_angle_beta                 105.005(2)
_cell_angle_gamma                117.267(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1186(16)
_cell_length_b                   14.1170(17)
_cell_length_c                   20.850(3)
_cell_measurement_reflns_used    6493
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      20.87
_cell_measurement_theta_min      3.06
_cell_volume                     3275.6(7)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1492
_diffrn_reflns_av_sigmaI/netI    0.1581
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29662
_diffrn_reflns_theta_full        21.02
_diffrn_reflns_theta_max         21.02
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    1.896
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.224
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         6962
_refine_ls_number_restraints     360
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                3934
_reflns_number_total             6962
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj05777j2.cif
_cod_data_source_block           a_CCDC3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7058136--7058139.cif.
;
_cod_original_cell_volume        3275.5(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7058139