New Halide-Centered Discrete AgI8 Cubic Clusters Containing Diselenophosphate Ligands, {Ag8(X)[Se2P(OR)2]6}(PF6) (X = Cl, Br; R = Et, Pr,iPr): Syntheses, Structures, and DFT Calculations
C. W. Liu; Hsien-Chung Haia; Chiu-Mine Hung; Bidyut Kumar Santra; Ben-Jie Liaw; Zhenyang Lin; Ju-Chun Wang; Inorganic Chemistry 43 (2004) 4464–4470; doi:10.1021/ic049533p

data_4311246
_publ_section_title
;
 New Halide-Centered Discrete AgI8 Cubic Clusters Containing
 Diselenophosphate Ligands, {Ag8(X)[Se2P(OR)2]6}(PF6) (X = Cl, Br; R = Et,
 Pr,iPr): Syntheses, Structures, and DFT Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4464
_journal_page_last               4470
_journal_paper_doi               10.1021/ic049533p
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C24 H61 Ag8 Br F6 O12.5 P7 Se12'
_chemical_formula_weight         2770.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            12
_cell_length_a                   18.0461(13)
_cell_length_b                   18.0461(13)
_cell_length_c                   75.366(12)
_cell_measurement_reflns_used    911
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.78
_cell_volume                     21256(4)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -89
_diffrn_reflns_number            14450
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    9.106
_exptl_absorpt_correction_T_max  0.8990
_exptl_absorpt_correction_T_min  0.2558
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.598
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             15396
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.897
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         4126
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0683P)^2^+297.6373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                2698
_reflns_number_total             4126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049533psi20040409_102432_2.cif
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_original_formula_sum        'C24 H61 Ag8 Br F6 O12.50 P7 Se12'
_cod_database_code               4311246