A dual-emitting Cu6-Cu2-Cu6 cluster as a self-calibrated, wide-range luminescent molecular thermometer
Jun-Hao Wang; Mian Li; Ji Zheng; Xiao-Chun Huang; Dan Li; Chem.Commun. 50 (2014) 9115–; doi:10.1039/C4cc04100C

data_7115416
_publ_section_title
;
 A dual-emitting Cu6-Cu2-Cu6 cluster as a self-calibrated, wide-range
 luminescent molecular thermometer
;
_journal_name_full               Chem.Commun.
_journal_page_first              9115
_journal_paper_doi               10.1039/C4cc04100C
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C57 H69 Cu7 I N15 O0'
_chemical_formula_weight         1535.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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_creation_method           SHELXL-97
_cell_angle_alpha                102.321(8)
_cell_angle_beta                 99.053(6)
_cell_angle_gamma                100.587(7)
_cell_formula_units_Z            2
_cell_length_a                   9.0947(6)
_cell_length_b                   16.4229(16)
_cell_length_c                   23.0642(18)
_cell_measurement_reflns_used    10777
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.4188
_cell_measurement_theta_min      2.7911
_cell_volume                     3238.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23282
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    2.778
_exptl_absorpt_correction_T_max  0.9465
_exptl_absorpt_correction_T_min  0.6065
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         3.940
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         11390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1828
_reflns_number_gt                9296
_reflns_number_total             11390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc04100c2.cif
_cod_data_source_block           dimer-100K
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7115416