Luminescent Tb(III) and Sm(III) complexes with a 1,4,7-triazacyclononane-based tris-aryloxide ligand for high-performance oxygen sensors
Nakai, Hidetaka; Kuyama, Masafumi; Seo, Juncheol; Goto, Takahiro; Matsumoto, Takahiro; Ogo, Seiji; Dalton Trans.  (2017) –; doi:10.1039/C7DT01388D

data_7043326
_publ_section_title
;
 Luminescent Tb(III) and Sm(III) complexes with a
 1,4,7-triazacyclononane-based tris-aryloxide ligand for high-performance
 oxygen sensors
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01388D
_journal_year                    2017
_chemical_formula_moiety         'C37 H50 N3 O4 Sm'
_chemical_formula_sum            'C37 H50 N3 O4 Sm'
_chemical_formula_weight         751.22
_chemical_name_systematic        1_Sm
_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           'by CrystalStructure 4.1.1'
_audit_update_record
;
2017-06-06 deposited with the CCDC.
2017-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                68.230(11)
_cell_angle_beta                 76.869(14)
_cell_angle_gamma                84.941(14)
_cell_formula_units_Z            2
_cell_length_a                   7.930(3)
_cell_length_b                   14.405(5)
_cell_length_c                   16.407(4)
_cell_measurement_reflns_used    5581
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.04
_cell_volume                     1695.0(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1.1'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/6 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20543
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.462
_diffrn_reflns_theta_min         3.040
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             774.00
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.11
_refine_diff_density_min         -1.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0313P)^2^+1.1553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7201
_reflns_number_total             7698
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c7dt01388d4.cif
_cod_data_source_block           1_Sm
_cod_original_cell_volume        1694.9(10)
_cod_database_code               7043326
_shelxl_version_number           2014/6
_shelx_res_checksum              85367