First Examples of AuI-X-AgI Halonium Cations (X = Cl and Br)
Ke Zhang; Janardhana Prabhavathy; John H. K. Yip; Lip Lin Koh; Geok Kheng Tan; Jagadese J. Vittal; Journal of the American Chemical Society 125 (2003) 8452–8453; doi:10.1021/ja035064z

data_4113904
_publ_section_title
;
 First Examples of AuI-X-AgI Halonium Cations (X = Cl and Br)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8452
_journal_page_last               8453
_journal_paper_doi               10.1021/ja035064z
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C78 H60 Ag Au4 Cl8 F6 P4 Sb'
_chemical_formula_weight         2536.23
_chemical_name_common            3.2CH2Cl2
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-I 4'
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.952(3)
_cell_length_b                   17.952(3)
_cell_length_c                   25.388
_cell_measurement_reflns_used    4269
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.05
_cell_measurement_theta_min      2.27
_cell_volume                     8181.9(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23539
_diffrn_reflns_theta_full        24.95
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    8.100
_exptl_absorpt_correction_T_max  0.4432
_exptl_absorpt_correction_T_min  0.2272
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_meas      0
_exptl_crystal_description       Block
_exptl_crystal_F_000             4768
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.505
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3693
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0805P)^2^+17.2551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                2757
_reflns_number_total             3693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja035064zsi20030309_013304.cif
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_cod_database_code               4113904