#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:41:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179151 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/12/4311247.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4311247
loop_
_publ_author_name
'C. W. Liu'
'Hsien-Chung Haia'
'Chiu-Mine Hung'
'Bidyut Kumar Santra'
'Ben-Jie Liaw'
'Zhenyang Lin'
'Ju-Chun Wang'
_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            'C36 H84 Ag8 Cl F6 O12 P7 Se12'
_chemical_formula_weight         2885.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :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            3
_cell_length_a                   22.053(2)
_cell_length_b                   22.053(2)
_cell_length_c                   14.150(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.99
_cell_measurement_theta_min      4.87
_cell_volume                     5959.7(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0882
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2841
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.79
_diffrn_standards_interval_count 297
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.657
_exptl_absorpt_correction_T_max  0.9399
_exptl_absorpt_correction_T_min  0.5899
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             4068
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0521
_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/[σ²(Fo²)+(0.0710P)²+19.6740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1416
_reflns_number_gt                1462
_reflns_number_total             2252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049533psi20040409_102432_3.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_cell_volume        5959.6(14)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4311247
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.44085(4) 0.79940(4) 1.09996(6) 0.0845(3) Uani 1 1 d . . .
Ag2 Ag 0.3333 0.6667 0.95327(11) 0.0830(4) Uani 1 3 d S . .
Se1 Se 0.38203(5) 0.80120(5) 0.94158(7) 0.0772(3) Uani 1 1 d . . .
Se2 Se 0.43757(6) 0.87653(5) 1.23763(8) 0.0839(4) Uani 1 1 d . . .
Cl1 Cl 0.3333 0.6667 1.1667 0.0602(12) Uani 1 6 d S . .
P1 P 0.29670(17) 0.81897(15) 0.9774(2) 0.0845(8) Uani 1 1 d . . .
O1 O 0.2463(6) 0.7977(8) 0.8912(7) 0.175(6) Uani 1 1 d . . .
O2 O 0.3267(8) 0.8981(5) 0.9896(11) 0.188(6) Uani 1 1 d . . .
C1 C 0.2484(9) 0.7876(11) 0.8053(13) 0.167(7) Uani 1 1 d . . .
H1A H 0.2543 0.7469 0.8004 0.200 Uiso 1 1 calc R . .
H1B H 0.2918 0.8270 0.7826 0.200 Uiso 1 1 calc R . .
C2 C 0.1978(12) 0.7775(16) 0.7389(12) 0.223(13) Uani 1 1 d . . .
H2A H 0.1594 0.7306 0.7507 0.267 Uiso 1 1 calc R . .
H2B H 0.1812 0.8090 0.7579 0.267 Uiso 1 1 calc R . .
C3 C 0.2028(11) 0.7828(14) 0.6472(15) 0.208(10) Uani 1 1 d . . .
H3A H 0.1587 0.7732 0.6211 0.312 Uiso 1 1 calc R . .
H3B H 0.2152 0.7498 0.6229 0.312 Uiso 1 1 calc R . .
H3C H 0.2383 0.8294 0.6302 0.312 Uiso 1 1 calc R . .
C4 C 0.3796(17) 0.9517(12) 0.987(3) 0.35(2) Uani 1 1 d . . .
H4A H 0.3978 0.9539 0.9242 0.415 Uiso 1 1 calc R . .
H4B H 0.4106 0.9452 1.0295 0.415 Uiso 1 1 calc R . .
C5 C 0.393(2) 1.0197(13) 1.006(2) 0.266(18) Uani 1 1 d . . .
H5A H 0.4322 1.0508 0.9654 0.319 Uiso 1 1 calc R . .
H5B H 0.3529 1.0222 0.9838 0.319 Uiso 1 1 calc R . .
C6 C 0.406(2) 1.0435(17) 1.081(3) 0.33(2) Uani 1 1 d . . .
H6A H 0.4075 1.0877 1.0809 0.493 Uiso 1 1 calc R . .
H6B H 0.4508 1.0503 1.1006 0.493 Uiso 1 1 calc R . .
H6C H 0.3706 1.0122 1.1242 0.493 Uiso 1 1 calc R . .
P2 P 0.3333 0.6667 0.6667 0.0856(19) Uani 1 6 d S . .
F1 F 0.3457(5) 0.6167(6) 0.7282(8) 0.189(4) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Ag1 Se2 118.63(5) . 14_457 ?
Se1 Ag1 Se2 117.18(5) . . ?
Se2 Ag1 Se2 118.39(4) 14_457 . ?
Se1 Ag1 Cl1 97.80(3) . . ?
Se2 Ag1 Cl1 98.22(4) 14_457 . ?
Se2 Ag1 Cl1 98.17(4) . . ?
Se1 Ag1 Ag1 140.48(4) . 14_457 ?
Se2 Ag1 Ag1 50.97(3) 14_457 14_457 ?
Se2 Ag1 Ag1 96.38(5) . 14_457 ?
Cl1 Ag1 Ag1 54.812(8) . 14_457 ?
Se1 Ag1 Ag1 95.09(4) . 15_557 ?
Se2 Ag1 Ag1 140.67(4) 14_457 15_557 ?
Se2 Ag1 Ag1 50.92(4) . 15_557 ?
Cl1 Ag1 Ag1 54.813(9) . 15_557 ?
Ag1 Ag1 Ag1 90.33(4) 14_457 15_557 ?
Se1 Ag2 Se1 119.602(9) . 2_665 ?
Se1 Ag2 Se1 119.602(9) . 3_565 ?
Se1 Ag2 Se1 119.602(9) 2_665 3_565 ?
P1 Se1 Ag1 106.65(9) . . ?
P1 Se1 Ag2 106.88(9) . . ?
Ag1 Se1 Ag2 81.53(4) . . ?
P1 Se2 Ag1 106.01(8) 14_457 15_557 ?
P1 Se2 Ag1 105.30(9) 14_457 . ?
Ag1 Se2 Ag1 78.11(4) 15_557 . ?
Ag1 Cl1 Ag1 180.0 14_457 2_665 ?
Ag1 Cl1 Ag1 109.626(17) 14_457 13_567 ?
Ag1 Cl1 Ag1 70.374(17) 2_665 13_567 ?
Ag1 Cl1 Ag1 70.375(17) 14_457 . ?
Ag1 Cl1 Ag1 109.625(17) 2_665 . ?
Ag1 Cl1 Ag1 180.0 13_567 . ?
Ag1 Cl1 Ag1 70.377(17) 14_457 3_565 ?
Ag1 Cl1 Ag1 109.625(17) 2_665 3_565 ?
Ag1 Cl1 Ag1 70.377(17) 13_567 3_565 ?
Ag1 Cl1 Ag1 109.625(17) . 3_565 ?
Ag1 Cl1 Ag1 109.623(17) 14_457 15_557 ?
Ag1 Cl1 Ag1 70.375(17) 2_665 15_557 ?
Ag1 Cl1 Ag1 109.622(17) 13_567 15_557 ?
Ag1 Cl1 Ag1 70.376(17) . 15_557 ?
Ag1 Cl1 Ag1 180.00(3) 3_565 15_557 ?
O2 P1 O1 105.5(9) . . ?
O2 P1 Se2 105.6(5) . 15_557 ?
O1 P1 Se2 103.8(5) . 15_557 ?
O2 P1 Se1 108.2(5) . . ?
O1 P1 Se1 108.5(4) . . ?
Se2 P1 Se1 123.88(13) 15_557 . ?
C1 O1 P1 137.3(11) . . ?
C4 O2 P1 141.9(17) . . ?
O1 C1 C2 126.2(16) . . ?
C3 C2 C1 129(2) . . ?
O2 C4 C5 130(3) . . ?
C6 C5 C4 122(4) . . ?
F1 P2 F1 90.9(7) 15_556 14_456 ?
F1 P2 F1 179.998(3) 15_556 3_565 ?
F1 P2 F1 89.1(7) 14_456 3_565 ?
F1 P2 F1 89.1(7) 15_556 2_665 ?
F1 P2 F1 180.0(7) 14_456 2_665 ?
F1 P2 F1 90.9(7) 3_565 2_665 ?
F1 P2 F1 89.1(7) 15_556 . ?
F1 P2 F1 89.1(7) 14_456 . ?
F1 P2 F1 90.9(7) 3_565 . ?
F1 P2 F1 90.9(7) 2_665 . ?
F1 P2 F1 90.9(7) 15_556 13_566 ?
F1 P2 F1 90.9(7) 14_456 13_566 ?
F1 P2 F1 89.1(7) 3_565 13_566 ?
F1 P2 F1 89.1(7) 2_665 13_566 ?
F1 P2 F1 179.997(3) . 13_566 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Se1 2.5996(14) . ?
Ag1 Se2 2.6085(13) 14_457 ?
Ag1 Se2 2.6106(14) . ?
Ag1 Cl1 2.8533(8) . ?
Ag1 Ag1 3.2884(12) 14_457 ?
Ag1 Ag1 3.2885(12) 15_557 ?
Ag2 Se1 2.6071(10) . ?
Ag2 Se1 2.6071(10) 2_665 ?
Ag2 Se1 2.6071(10) 3_565 ?
Se1 P1 2.165(3) . ?
Se2 P1 2.151(3) 14_457 ?
Se2 Ag1 2.6086(13) 15_557 ?
Cl1 Ag1 2.8532(8) 14_457 ?
Cl1 Ag1 2.8533(8) 2_665 ?
Cl1 Ag1 2.8533(8) 13_567 ?
Cl1 Ag1 2.8533(8) 3_565 ?
Cl1 Ag1 2.8534(8) 15_557 ?
P1 O2 1.536(11) . ?
P1 O1 1.557(11) . ?
P1 Se2 2.152(3) 15_557 ?
O1 C1 1.241(16) . ?
O2 C4 1.17(3) . ?
C1 C2 1.39(2) . ?
C2 C3 1.30(2) . ?
C4 C5 1.40(3) . ?
C5 C6 1.16(3) . ?
P2 F1 1.532(8) 15_556 ?
P2 F1 1.532(8) 14_456 ?
P2 F1 1.532(8) 3_565 ?
P2 F1 1.532(8) 2_665 ?
P2 F1 1.532(8) . ?
P2 F1 1.532(8) 13_566 ?
