#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:49:53 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179817 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/13/7011385.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_7011385
loop_
_publ_author_name
'Liu, C. W.'
'Shang, Iu-Jie'
'Hung, Chiu-Mine'
'Wang, Ju-Chung'
'Keng, Tai-Chiun'
_publ_section_title
;
 Novel silver diselenophosphate clusters: structures of
 Ag10(µ10-Se)[Se2P(OEt)2]8 and {Ag[Se2P(OPri)2]}6Metal dialkyl
 diselenophosphates. Part 5. For preceding paper see ref. 1.
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1974
_journal_paper_doi               10.1039/b111095k
_journal_year                    2002
_chemical_formula_sum            'C36 H84 Ag6 O12 P6 Se12'
_chemical_formula_weight         2489.59
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.50(3)
_cell_angle_beta                 104.69(3)
_cell_angle_gamma                100.48(3)
_cell_formula_units_Z            1
_cell_length_a                   11.866(2)
_cell_length_b                   12.484(2)
_cell_length_c                   14.572(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1882.3(9)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens 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 0.950
_diffrn_measured_fraction_theta_max 0.950
_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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9119
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    7.501
_exptl_absorpt_correction_T_max  0.8852
_exptl_absorpt_correction_T_min  0.3612
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.36
_refine_diff_density_max         1.096
_refine_diff_density_min         -1.033
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0471
_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/[σ²(Fo²)+(0.0462P)²+7.9415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                5423
_reflns_number_total             6318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111095k.txt
_cod_data_source_block           Ag6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        1882.3(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011385
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.56929(7) 0.48458(7) 0.83956(6) 0.0796(2) Uani 1 1 d . . .
Ag2 Ag 0.30484(7) 0.42578(6) 0.84012(5) 0.0725(2) Uani 1 1 d . . .
Ag3 Ag 0.39108(6) 0.28538(7) 0.96523(6) 0.0761(2) Uani 1 1 d . . .
Se1 Se 0.56055(8) 0.56021(8) 0.69307(7) 0.0691(2) Uani 1 1 d . . .
Se2 Se 0.40619(7) 0.65445(6) 0.88265(6) 0.05253(18) Uani 1 1 d . . .
Se3 Se 0.18494(7) 0.26938(7) 0.65161(6) 0.0619(2) Uani 1 1 d . . .
Se4 Se 0.47586(6) 0.26085(6) 0.80869(6) 0.05363(19) Uani 1 1 d . . .
Se5 Se 0.17328(10) 0.15106(8) 0.91917(9) 0.0866(3) Uani 1 1 d . . .
Se6 Se 0.23784(7) 0.47398(7) 1.00379(6) 0.0577(2) Uani 1 1 d . . .
P1 P 0.46251(18) 0.67519(16) 0.75504(15) 0.0529(4) Uani 1 1 d . . .
P2 P 0.31475(17) 0.17289(16) 0.66930(14) 0.0486(4) Uani 1 1 d . . .
P3 P 0.11706(18) 0.3042(2) 0.97803(16) 0.0612(5) Uani 1 1 d . . .
O1 O 0.5405(6) 0.8065(5) 0.7907(4) 0.0704(15) Uani 1 1 d . . .
O2 O 0.3449(5) 0.6647(4) 0.6684(4) 0.0618(13) Uani 1 1 d . . .
O3 O 0.3551(5) 0.1326(5) 0.5712(4) 0.0618(13) Uani 1 1 d . . .
O4 O 0.2606(4) 0.0502(4) 0.6724(4) 0.0539(12) Uani 1 1 d . . .
O5 O -0.0171(6) 0.2929(7) 0.9115(5) 0.093(2) Uani 1 1 d . . .
O6 O 0.0991(5) 0.3257(5) 1.0847(4) 0.0725(15) Uani 1 1 d . . .
C1 C 0.5283(9) 0.9130(7) 0.8639(8) 0.080(3) Uani 1 1 d . . .
H1A H 0.5273 0.8989 0.9260 0.096 Uiso 1 1 calc R . .
C2 C 0.4125(13) 0.9380(11) 0.8232(11) 0.133(5) Uani 1 1 d . . .
H2A H 0.3450 0.8703 0.8051 0.200 Uiso 1 1 calc R . .
H2B H 0.4113 0.9540 0.7630 0.200 Uiso 1 1 calc R . .
H2C H 0.4061 1.0058 0.8753 0.200 Uiso 1 1 calc R . .
C3 C 0.6399(13) 1.0112(10) 0.8941(12) 0.134(5) Uani 1 1 d . . .
H3A H 0.7105 0.9880 0.9191 0.201 Uiso 1 1 calc R . .
H3B H 0.6387 1.0808 0.9477 0.201 Uiso 1 1 calc R . .
H3C H 0.6427 1.0283 0.8351 0.201 Uiso 1 1 calc R . .
C4 C 0.2516(7) 0.5487(7) 0.6034(6) 0.0633(19) Uani 1 1 d . . .
H4A H 0.2792 0.4868 0.6218 0.076 Uiso 1 1 calc R . .
C5 C 0.2393(11) 0.5234(10) 0.4946(7) 0.099(3) Uani 1 1 d . . .
H5A H 0.3158 0.5194 0.4851 0.149 Uiso 1 1 calc R . .
H5B H 0.2158 0.5855 0.4769 0.149 Uiso 1 1 calc R . .
H5C H 0.1783 0.4489 0.4507 0.149 Uiso 1 1 calc R . .
C6 C 0.1367(9) 0.5572(11) 0.6284(8) 0.095(3) Uani 1 1 d . . .
H6A H 0.0739 0.4831 0.5877 0.142 Uiso 1 1 calc R . .
H6B H 0.1108 0.6196 0.6130 0.142 Uiso 1 1 calc R . .
H6C H 0.1525 0.5743 0.7006 0.142 Uiso 1 1 calc R . .
C7 C 0.4061(8) 0.2158(8) 0.5311(7) 0.077(2) Uani 1 1 d . . .
H7A H 0.4127 0.2968 0.5761 0.092 Uiso 1 1 calc R . .
C8 C 0.5312(11) 0.2067(15) 0.5341(13) 0.145(6) Uani 1 1 d . . .
H8A H 0.5810 0.2273 0.6042 0.217 Uiso 1 1 calc R . .
H8B H 0.5669 0.2601 0.5079 0.217 Uiso 1 1 calc R . .
H8C H 0.5257 0.1267 0.4923 0.217 Uiso 1 1 calc R . .
C9 C 0.3185(12) 0.1848(13) 0.4251(9) 0.121(5) Uani 1 1 d . . .
H9A H 0.2410 0.1925 0.4300 0.182 Uiso 1 1 calc R . .
H9B H 0.3090 0.1044 0.3814 0.182 Uiso 1 1 calc R . .
H9C H 0.3494 0.2376 0.3963 0.182 Uiso 1 1 calc R . .
C10 C 0.1485(7) -0.0383(7) 0.5920(6) 0.0602(19) Uani 1 1 d . . .
H10A H 0.1090 -0.0030 0.5468 0.072 Uiso 1 1 calc R . .
C11 C 0.0663(11) -0.0758(11) 0.6425(9) 0.124(5) Uani 1 1 d . . .
H11A H 0.0450 -0.0085 0.6814 0.186 Uiso 1 1 calc R . .
H11B H 0.1062 -0.1082 0.6883 0.186 Uiso 1 1 calc R . .
H11C H -0.0061 -0.1352 0.5910 0.186 Uiso 1 1 calc R . .
C12 C 0.1852(10) -0.1406(9) 0.5299(8) 0.105(4) Uani 1 1 d . . .
H12A H 0.1140 -0.2001 0.4767 0.157 Uiso 1 1 calc R . .
H12B H 0.2249 -0.1743 0.5746 0.157 Uiso 1 1 calc R . .
H12C H 0.2401 -0.1126 0.4989 0.157 Uiso 1 1 calc R . .
C13 C -0.0583(10) 0.2677(10) 0.8054(9) 0.098(3) Uani 1 1 d . . .
H13A H 0.0018 0.2397 0.7760 0.118 Uiso 1 1 calc R . .
C14 C -0.0762(13) 0.3704(11) 0.7824(10) 0.114(4) Uani 1 1 d . . .
H14A H -0.0004 0.4325 0.8131 0.171 Uiso 1 1 calc R . .
H14B H -0.1356 0.3985 0.8101 0.171 Uiso 1 1 calc R . .
H14C H -0.1044 0.3473 0.7088 0.171 Uiso 1 1 calc R . .
C15 C -0.1735(14) 0.1663(16) 0.7611(12) 0.208(11) Uani 1 1 d . . .
H15A H -0.1566 0.1019 0.7787 0.311 Uiso 1 1 calc R . .
H15B H -0.2038 0.1400 0.6872 0.311 Uiso 1 1 calc R . .
H15C H -0.2334 0.1924 0.7891 0.311 Uiso 1 1 calc R . .
C16 C 0.0282(10) 0.2313(10) 1.1043(8) 0.092(3) Uani 1 1 d . . .
H16A H 0.0033 0.1571 1.0427 0.111 Uiso 1 1 calc R . .
C17 C 0.1032(15) 0.215(2) 1.1901(16) 0.226(12) Uani 1 1 d . . .
H17A H 0.0563 0.1532 1.2025 0.338 Uiso 1 1 calc R . .
H17D H 0.1319 0.2875 1.2507 0.338 Uiso 1 1 calc R . .
H17B H 0.1715 0.1925 1.1742 0.338 Uiso 1 1 calc R . .
C18 C -0.0830(13) 0.2603(16) 1.1182(14) 0.166(7) Uani 1 1 d . . .
H18D H -0.1300 0.1992 1.1311 0.250 Uiso 1 1 calc R . .
H18A H -0.1306 0.2656 1.0567 0.250 Uiso 1 1 calc R . .
H18B H -0.0609 0.3351 1.1759 0.250 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 '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 Se6 126.71(4) . 2_667 ?
Se1 Ag1 Se4 124.43(5) . . ?
Se6 Ag1 Se4 95.25(5) 2_667 . ?
Se1 Ag1 Ag2 105.06(4) . . ?
Se6 Ag1 Ag2 124.40(4) 2_667 . ?
Se4 Ag1 Ag2 66.05(4) . . ?
Se1 Ag1 Ag3 103.85(4) . 2_667 ?
Se6 Ag1 Ag3 67.08(4) 2_667 2_667 ?
Se4 Ag1 Ag3 127.37(4) . 2_667 ?
Ag2 Ag1 Ag3 83.56(5) . 2_667 ?
Se3 Ag2 Se6 129.09(4) . . ?
Se3 Ag2 Se2 122.34(5) . . ?
Se6 Ag2 Se2 93.91(4) . . ?
Se3 Ag2 Ag3 105.91(4) . . ?
Se6 Ag2 Ag3 68.75(3) . . ?
Se2 Ag2 Ag3 126.76(4) . . ?
Se3 Ag2 Ag1 102.31(5) . . ?
Se6 Ag2 Ag1 126.27(5) . . ?
Se2 Ag2 Ag1 65.46(4) . . ?
Ag3 Ag2 Ag1 84.68(4) . . ?
Se5 Ag3 Se2 132.93(5) . 2_667 ?
Se5 Ag3 Se4 116.25(5) . . ?
Se2 Ag3 Se4 100.32(4) 2_667 . ?
Se5 Ag3 Ag2 94.03(5) . . ?
Se2 Ag3 Ag2 128.71(4) 2_667 . ?
Se4 Ag3 Ag2 66.54(3) . . ?
Se5 Ag3 Ag1 106.08(5) . 2_667 ?
Se2 Ag3 Ag1 65.28(4) 2_667 2_667 ?
Se4 Ag3 Ag1 129.68(4) . 2_667 ?
Ag2 Ag3 Ag1 85.28(3) . 2_667 ?
P1 Se1 Ag1 89.03(6) . . ?
P1 Se2 Ag3 105.04(6) . 2_667 ?
P1 Se2 Ag2 111.54(7) . . ?
Ag3 Se2 Ag2 103.90(5) 2_667 . ?
P2 Se3 Ag2 89.15(7) . . ?
P2 Se4 Ag1 110.87(7) . . ?
P2 Se4 Ag3 105.02(6) . . ?
Ag1 Se4 Ag3 102.12(5) . . ?
P3 Se5 Ag3 89.95(7) . . ?
P3 Se6 Ag1 105.09(8) . 2_667 ?
P3 Se6 Ag2 103.88(7) . . ?
Ag1 Se6 Ag2 106.67(4) 2_667 . ?
O1 P1 O2 102.4(3) . . ?
O1 P1 Se1 108.4(3) . . ?
O2 P1 Se1 111.4(2) . . ?
O1 P1 Se2 109.6(2) . . ?
O2 P1 Se2 107.5(2) . . ?
Se1 P1 Se2 116.58(9) . . ?
O4 P2 O3 101.4(3) . . ?
O4 P2 Se3 113.3(2) . . ?
O3 P2 Se3 111.2(2) . . ?
O4 P2 Se4 104.0(2) . . ?
O3 P2 Se4 109.6(2) . . ?
Se3 P2 Se4 116.20(9) . . ?
O6 P3 O5 99.2(4) . . ?
O6 P3 Se5 113.8(3) . . ?
O5 P3 Se5 113.4(3) . . ?
O6 P3 Se6 103.9(2) . . ?
O5 P3 Se6 108.1(3) . . ?
Se5 P3 Se6 116.70(10) . . ?
C1 O1 P1 126.9(6) . . ?
C4 O2 P1 120.8(5) . . ?
C7 O3 P2 123.0(5) . . ?
C10 O4 P2 122.3(5) . . ?
C13 O5 P3 125.6(7) . . ?
C16 O6 P3 122.5(6) . . ?
O1 C1 C2 112.3(9) . . ?
O1 C1 C3 107.3(9) . . ?
C2 C1 C3 114.6(10) . . ?
C5 C4 O2 107.9(7) . . ?
C5 C4 C6 114.7(8) . . ?
O2 C4 C6 107.1(7) . . ?
O3 C7 C8 107.5(9) . . ?
O3 C7 C9 107.2(7) . . ?
C8 C7 C9 114.8(10) . . ?
C11 C10 O4 108.7(7) . . ?
C11 C10 C12 111.7(9) . . ?
O4 C10 C12 107.3(7) . . ?
O5 C13 C14 113.6(10) . . ?
O5 C13 C15 104.8(9) . . ?
C14 C13 C15 113.0(13) . . ?
C17 C16 O6 110.0(10) . . ?
C17 C16 C18 114.2(13) . . ?
O6 C16 C18 108.7(11) . . ?
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 2.5939(13) . ?
Ag1 Se6 2.6166(15) 2_667 ?
Ag1 Se4 2.6484(13) . ?
Ag1 Ag2 3.0927(13) . ?
Ag1 Ag3 3.1523(18) 2_667 ?
Ag2 Se3 2.6094(18) . ?
Ag2 Se6 2.6192(12) . ?
Ag2 Se2 2.6779(13) . ?
Ag2 Ag3 3.0468(13) . ?
Ag3 Se5 2.5950(16) . ?
Ag3 Se2 2.6060(16) 2_667 ?
Ag3 Se4 2.6680(12) . ?
Ag3 Ag1 3.1523(18) 2_667 ?
Se1 P1 2.122(2) . ?
Se2 P1 2.205(2) . ?
Se2 Ag3 2.6060(16) 2_667 ?
Se3 P2 2.138(2) . ?
Se4 P2 2.183(2) . ?
Se5 P3 2.120(3) . ?
Se6 P3 2.186(2) . ?
Se6 Ag1 2.6166(16) 2_667 ?
P1 O1 1.566(5) . ?
P1 O2 1.578(6) . ?
P2 O4 1.569(5) . ?
P2 O3 1.575(5) . ?
P3 O6 1.563(6) . ?
P3 O5 1.594(7) . ?
O1 C1 1.459(11) . ?
O2 C4 1.480(9) . ?
O3 C7 1.464(9) . ?
O4 C10 1.474(8) . ?
O5 C13 1.401(12) . ?
O6 C16 1.472(10) . ?
C1 C2 1.484(15) . ?
C1 C3 1.485(14) . ?
C4 C5 1.473(12) . ?
C4 C6 1.510(12) . ?
C7 C8 1.499(15) . ?
C7 C9 1.501(14) . ?
C10 C11 1.462(12) . ?
C10 C12 1.507(13) . ?
C13 C14 1.467(16) . ?
C13 C15 1.504(15) . ?
C16 C17 1.439(18) . ?
C16 C18 1.475(17) . ?
