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_7115415
_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'
_chemical_formula_weight         1536.02
_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                102.410(4)
_cell_angle_beta                 99.703(4)
_cell_angle_gamma                99.900(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1825(3)
_cell_length_b                   16.4791(7)
_cell_length_c                   23.3979(11)
_cell_measurement_reflns_used    6529
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      69.9700
_cell_measurement_theta_min      2.8098
_cell_volume                     3327.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            21474
_diffrn_reflns_theta_full        70.10
_diffrn_reflns_theta_max         70.10
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    6.416
_exptl_absorpt_correction_T_max  0.8824
_exptl_absorpt_correction_T_min  0.3602
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.533
_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         1.924
_refine_diff_density_min         -0.535
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         12166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0527
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1834
_reflns_number_gt                8055
_reflns_number_total             12166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc04100c2.cif
_cod_data_source_block           dimer-RT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'ttriclinic' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3327.7(2)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7115415