Presence or Absence of a Central Se Atom in Silver Selenide/Selenolate Clusters with Halite Topology: Syntheses and Properties of [(Ph3PAg)8Ag6(μ6-Se)1-x/2(SePh)12]x+ (x= 0, 1)
Hari Pada Nayek; Werner Massa; Stefanie Dehnen; Inorganic Chemistry 49 (2010) 144–149; doi:10.1021/ic901629k

data_4314442
_publ_contact_author
;
Dehnen, S.

Fachbereich Chemie der Philipps-Universitaet
Hans-Meerwein-Str.
D-35043 Marburg, Germany
;
_publ_contact_author_email       dehnen@chemie.uni-marburg.de
_publ_contact_author_fax         +6421-2825653
_publ_contact_author_phone       +6421-2825751
_publ_section_title
;
 Presence or Absence of a Central Se Atom in Silver Selenide/Selenolate
 Clusters with Halite Topology: Syntheses and Properties of
 [(Ph3PAg)8Ag6(\m6-Se)1-x/2(SePh)12]x+ (x= 0, 1)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              144
_journal_page_last               149
_journal_paper_doi               10.1021/ic901629k
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C258 H243 Ag14 Cl2 O6 P8 Se12.5 Sn'
_chemical_formula_weight         6374.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_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                 95.356(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.7467(19)
_cell_length_b                   26.8921(15)
_cell_length_c                   36.722(3)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2
_cell_volume                     24331(3)
_computing_cell_refinement       'XAREA 1.38 (Stoe 2006)'
_computing_data_collection       'XAREA 1.38 (Stoe 2006)'
_computing_data_reduction        'XAREA 1.38 (Stoe 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'IPDS-II (Stoe)'
_diffrn_measurement_method       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  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            114253
_diffrn_reflns_theta_full        25.91
_diffrn_reflns_theta_max         25.91
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    3.199
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             12504
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.173
_refine_diff_density_min         -2.722
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_hydrogen_treatment    calculated
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1380
_refine_ls_number_reflns         23438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.837
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0668P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                14478
_reflns_number_total             23438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901629k_si_003.cif
_cod_data_source_block           2a
_cod_original_cell_volume        24332(3)
_cod_original_formula_sum        'C258 H243 Ag14 Cl2 O6 P8 Se12.50 Sn'
_cod_database_code               4314442