Proton Conductive Luminescent Thermometer Based on Near-Infrared Emissive {YbCo<sub>2</sub>} Molecular Nanomagnets.
Wang, Junhao; Zakrzewski, Jakub J.; Heczko, Michal; Zychowicz, Mikolaj; Nakagawa, Kosuke; Nakabayashi, Koji; Sieklucka, Barbara; Chorazy, Szymon; Ohkoshi, Shin-Ichi; Journal of the American Chemical Society 142 (2020) 3970–3979; doi:10.1021/jacs.9b13147

data_4134165
_publ_section_title
;
 Proton Conductive Luminescent Thermometer Based on Near-Infrared Emissive
 {YbCo<sub>2</sub>} Molecular Nanomagnets.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3970
_journal_page_last               3979
_journal_paper_doi               10.1021/jacs.9b13147
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         '(Yb Co2 C36 H72 N24 O4 P4), (H), 2(H5 O2)'
_chemical_formula_sum            'C36 H83 Co2 N24 O8 P4 Yb'
_chemical_formula_weight         1395.04
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'SHELXS-97 (Sheldrick, 1997)'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2019-10-30T16:36:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7427(10)
_cell_length_b                   12.7427(10)
_cell_length_c                   19.2613(7)
_cell_measurement_reflns_used    15210
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.442
_cell_measurement_theta_min      3.096
_cell_measurement_wavelength     0.71075
_cell_volume                     3127.6(4)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15210
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.442
_diffrn_reflns_theta_min         3.096
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.171
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1430
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.071
_refine_diff_density_max         2.085
_refine_diff_density_min         -2.119
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1063
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+111.8746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1704
_reflns_Friedel_coverage         0
_reflns_number_gt                1051
_reflns_number_total             1063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b13147_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4134164--4134165.cif.'
_cod_original_cell_volume        3127.6(5)
_cod_database_code               4134165