Electrochemiluminescence Properties of [Pt2Ag4(C\τbCC6H4R)8]n (R = CH3, n= 1; R = H, n= 1 and 2) with Amine (TPrA and DBAE) as the Coreactant and Determination of Sudan I
Qiao-Hua Wei; Li-Jing Han; Yi Jiang; Xiao-Xia Lin; Ya-Nan Duan; Guo-Nan Chen; Inorganic Chemistry 51 (2012) 11117–11125; doi:10.1021/ic3016657

data_4330730
_publ_section_title
;
 Electrochemiluminescence Properties of [Pt2Ag4(C\\tbCC6H4R)8]n (R = CH3,
 n= 1; R = H, n= 1 and 2) with Amine (TPrA and DBAE) as the Coreactant and
 Determination of Sudan I
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11117
_journal_page_last               11125
_journal_paper_doi               10.1021/ic3016657
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C72 H56 Ag4 Pt2'
_chemical_formula_weight         1742.83
_space_group_IT_number           118
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 -2n'
_symmetry_space_group_name_H-M   'P -4 n 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.568(2)
_cell_length_b                   15.568(2)
_cell_length_c                   24.604(5)
_cell_measurement_reflns_used    6786
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.66
_cell_volume                     5963.1(16)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Mar CCD'
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Mar CCD 165 nm'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23294
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    6.004
_exptl_absorpt_correction_T_max  2.23
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
spherical harmonics expansion of the absorption surface (Katayama, et al. 1986)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_description       prism
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.556
_refine_diff_density_min         -1.607
_refine_diff_density_rms         0.335
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.0028(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1080P)^2^+8.2074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                6569
_reflns_number_total             6786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3016657_si_001_1.cif
_cod_data_source_block           Compoumd_1
_cod_depositor_comments
;

2021-08-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        5963.1(17)
_cod_original_formula_sum        'C144 H112 Ag8 Pt4'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     3485.66
_cod_database_code               4330730