LMCT facilitated room temperature phosphorescence and energy transfer in substituted thiophenolates of Gd and Yb.
Ilichev, Vasily A.; Rozhkov, Anton V.; Rumyantcev, Roman V.; Fukin, Georgy K.; Grishin, Ivan D.; Dmitriev, Artem V.; Lypenko, Dmitry A.; Maltsev, Eugeny I.; Yablonskiy, Artem N.; Andreev, Boris A.; Bochkarev, Mikhail N.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3041–3050; doi:10.1039/c6dt04519g

data_7041858
_publ_section_title
;
 LMCT facilitated room temperature phosphorescence and energy transfer in
 substituted thiophenolates of Gd and Yb.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3041
_journal_page_last               3050
_journal_paper_doi               10.1039/c6dt04519g
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C86 H68 N6 O10 S6 Yb2'
_chemical_formula_weight         1883.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-16 deposited with the CCDC.
2017-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.251(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   24.5176(17)
_cell_measurement_reflns_used    9775
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.85
_cell_measurement_theta_min      2.79
_cell_volume                     8186.3(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Quest with CMOS Detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
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_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            77971
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.293
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    2.485
_exptl_absorpt_correction_T_max  0.5203
_exptl_absorpt_correction_T_min  0.3650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       prism
_exptl_crystal_F_000             3768
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_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.260
_refine_diff_density_max         2.096
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_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         15989
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+139.6210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1264
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14580
_reflns_number_total             15989
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04519g2.cif
_cod_data_source_block           ybosn
_cod_depositor_comments
'Adding full bibliography for 7041858--7041859.cif.'
_cod_database_code               7041858
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.337
_shelx_estimated_absorpt_t_max   0.564
_shelx_res_checksum              49229