#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/35/2003570.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003570
loop_
_publ_author_name
'Al-Farhan, K. A.'
'Abu-Salah, O. M.'
'Mukhalalati, M.'
'Jaafar, M.'
_publ_section_title
;
 Copper Disordered Hexakis(phenylethynyl)pentaargentate(I) Cluster
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1089
_journal_page_last               1092
_journal_paper_doi               10.1107/S0108270194014162
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C84 H60 Ag4.46 Cu0.54 N1 P2'
_chemical_formula_sum            'C84 H60 Ag4.46 Cu0.54 N P2'
_chemical_formula_weight         1660.79
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 101.36(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.058(6)
_cell_length_b                   17.315(2)
_cell_length_c                   14.962(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.55
_cell_measurement_theta_min      17.34
_cell_volume                     7126.5(18)
_computing_cell_refinement       XSCANS2.00a
_computing_data_collection       'XSCANS2.00a (Siemens, 1993)'
_computing_data_reduction        XSCANS2.00a
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1991)'
_diffrn_measurement_device       'Siemens P4 four-circle'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7031
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_T_max  0.796
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.021
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     420
_refine_ls_number_reflns         5967
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0393P)²+7.14P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.082
_reflns_number_observed          4708
_reflns_number_total             5980
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            jz1005.cif
_cod_data_source_block           jz1005a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s^2^(Fo^2^)+(0.0393P)^2^+7.14P] where P = (Fo^2^+2F~c~^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0393P)^2^+7.14P] where P = (Fo^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7127(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C84 H60 Ag4.46 Cu0.54 N1 P2'
_cod_database_code               2003570
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,-y,-z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ag(1) .0 .1260(1) .2500 .080(1)
Cu(1) .0 .1260(1) .2500 .080(1)
Ag(2) -.0266(1) .3242(1) .1196(1) .075(1)
Cu(2) -.0266(1) .3242(1) .1196(1) .075(1)
Ag(3) .0634(1) .2623(1) .2246(1) .074(1)
C(81) .0714(2) .1271(2) .2429(3) .082(1)
C(71) .1148(2) .1318(2) .2480(3) .076(1)
C(11) .1666(2) .1370(2) .2588(3) .080(1)
C(21) .1887(2) .1917(4) .2166(4) .112(2)
C(31) .2375(3) .1978(5) .2288(5) .148(2)
C(41) .2664(3) .1493(7) .2814(8) .186(5)
C(51) .2463(4) .0971(6) .3319(8) .208(5)
C(61) .1964(3) .0897(4) .3180(5) .153(3)
C(82) .0416(2) .3291(2) .0920(3) .077(1)
C(72) .0777(1) .3495(2) .0660(2) .068(1)
C(12) .1191(1) .3805(2) .0347(2) .064(1)
C(22) .1229(2) .4591(2) .0240(3) .081(1)
C(32) .1614(2) .4904(3) -.0059(3) .101(1)
C(42) .1971(2) .4442(3) -.0265(3) .103(2)
C(52) .1942(2) .3663(3) -.0171(3) .091(1)
C(62) .1554(2) .3335(2) .0133(3) .076(1)
C(83) .0958(2) .3303(2) .3581(3) .082(1)
C(73) .1378(2) .3403(2) .3555(3) .080(1)
C(13) .1879(2) .3579(3) .3549(3) .083(1)
C(23) .2007(2) .4009(4) .2854(4) .124(2)
C(33) .2500(3) .4200(5) .2911(6) .158(3)
C(43) .2841(3) .3971(5) .3625(7) .158(3)
C(53) .2717(2) .3563(4) .4303(5) .136(2)
C(63) .2240(2) .3364(3) .4272(4) .107(2)
N(1) .0 .1843(2) -.2500 .058(1)
P(1) -.0513(1) .2083(1) -.2336(1) .046(1)
C(14) -.0577(1) .3103(2) -.2170(2) .050(1)
C(24) -.0918(1) .3543(2) -.2760(2) .068(1)
C(34) -.0918(2) .4339(2) -.2646(3) .089(1)
C(44) -.0589(2) .4688(2) -.1980(3) .087(1)
C(54) -.0256(2) .4257(2) -.1391(3) .077(1)
C(64) -.0249(1) .3466(2) -.1479(2) .061(1)
C(15) -.0633(1) .1574(2) -.1352(2) .054(1)
C(25) -.0528(2) .0792(2) -.1291(3) .077(1)
C(35) -.0599(2) .0380(2) -.0551(3) .098(1)
C(45) -.0775(2) .0731(3) .0140(3) .089(1)
C(55) -.0886(2) .1502(2) .0085(2) .078(1)
C(65) -.0816(1) .1930(2) -.0661(2) .064(1)
C(16) -.0966(1) .1758(2) -.3291(2) .053(1)
C(26) -.1441(1) .1627(3) -.3201(3) .082(1)
C(36) -.1773(2) .1337(3) -.3937(3) .107(2)
C(46) -.1638(2) .1185(2) -.4740(3) .095(1)
C(56) -.1176(2) .1326(2) -.4847(3) .087(1)
C(66) -.0833(1) .1611(2) -.4117(2) .069(1)
H(21) .1690 .2271 .1769 .095
H(31) .2513 .2379 .1987 .095
H(41) .3005 .1505 .2844 .095
H(51) .2665 .0661 .3763 .095
H(61) .1826 .0511 .3502 .095
H(22) .0982 .4921 .0377 .095
H(32) .1635 .5448 -.0125 .095
H(42) .2239 .4664 -.0474 .095
H(52) .2191 .3342 -.0315 .095
H(62) .1535 .2790 .0195 .095
H(23) .1767 .4173 .2349 .095
H(33) .2593 .4495 .2438 .095
H(43) .3172 .4101 .3647 .095
H(53) .2960 .3411 .4807 .095
H(63) .2157 .3072 .4757 .095
H(24) -.1146 .3303 -.3232 .079(5)
H(34) -.1152 .4644 -.3039 .079(5)
H(44) -.0590 .5234 -.1921 .079(5)
H(54) -.0030 .4505 -.0923 .079(5)
H(64) -.0020 .3167 -.1069 .079(5)
H(25) -.0406 .0542 -.1764 .085(5)
H(35) -.0526 -.0156 -.0513 .085(5)
H(45) -.0820 .0440 .0655 .085(5)
H(55) -.1011 .1744 .0560 .085(5)
H(65) -.0892 .2465 -.0698 .085(5)
H(26) -.1538 .1734 -.2640 .098(6)
H(36) -.2099 .1246 -.3877 .098(6)
H(46) -.1869 .0978 -.5233 .098(6)
H(56) -.1086 .1230 -.5417 .098(6)
H(66) -.0509 .1704 -.4188 .098(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ag(3) Ag(1) Ag(3) . 4_555 77.45(2) yes
Ag(1) Ag(3) Ag(2) . 4_555 82.920(10) yes
Ag(2) Ag(3) Ag(2) . 4_555 83.67(2) yes
C(81) Ag(1) C(81) . 4_555 178.9(2) yes
C(81) Ag(1) Ag(3) . . 51.20(10) yes
C(81) Ag(1) Ag(3) . 4_555 127.70(10) yes
C(83) Ag(2) C(82) . 4_555 174.2(2) yes
C(83) Ag(2) Ag(3) 4_555 . 133.30(10) yes
C(82) Ag(2) Ag(3) . . 51.20(10) yes
C(83) Ag(2) Ag(3) 4_555 4_555 52.50(10) yes
C(82) Ag(2) Ag(3) . 4_555 131.90(10) yes
C(82) Ag(3) C(83) . . 118.7(2) yes
C(82) Ag(3) C(81) . . 127.50(10) yes
C(83) Ag(3) C(81) . . 112.8(2) yes
C(82) Ag(3) C(71) . . 126.30(10) yes
C(83) Ag(3) C(71) . . 101.90(10) yes
C(82) Ag(3) Ag(2) . . 44.30(10) yes
C(83) Ag(3) Ag(2) . . 115.20(10) yes
C(81) Ag(3) Ag(2) . . 118.80(10) yes
C(81) Ag(3) Ag(2) . 4_555 108.10(10) yes
C(82) Ag(3) Ag(1) . . 116.30(10) yes
C(83) Ag(3) Ag(1) . . 115.10(10) yes
C(81) Ag(3) Ag(1) . . 42.00(10) yes
C(71) C(81) Ag(1) . . 172.7(4) yes
Ag(3) C(81) C(71) . . 90.6(3) yes
Ag(1) C(81) Ag(3) . . 86.8(2) yes
C(81) C(71) C(11) . . 177.2(4) yes
C(71) C(11) C(21) . . 122.5(4) yes
C(71) C(11) C(61) . . 120.9(5) yes
C(21) C(11) C(61) . . 116.5(6) yes
C(31) C(21) C(11) . . 122.4(6) yes
C(41) C(31) C(21) . . 121.3(9) yes
C(31) C(41) C(51) . . 118.7(9) yes
C(41) C(51) C(61) . . 119.6(9) yes
C(51) C(61) C(11) . . 121.0(8) yes
Ag(2) C(82) C(72) . . 163.5(4) yes
Ag(3) C(82) C(72) . . 109.4(3) yes
Ag(2) C(82) Ag(3) . . 84.50(10) yes
C(82) C(72) C(12) . . 175.0(4) yes
C(72) C(12) C(22) . . 119.5(4) yes
C(72) C(12) C(62) . . 122.1(3) yes
C(22) C(12) C(62) . . 118.4(4) yes
C(32) C(22) C(12) . . 121.0(4) yes
C(22) C(32) C(42) . . 120.6(5) yes
C(52) C(42) C(32) . . 119.8(4) yes
C(42) C(52) C(62) . . 120.5(4) yes
C(52) C(62) C(12) . . 119.7(4) yes
Ag(2) C(83) C(73) 4_555 . 170.9(4) yes
Ag(3) C(83) C(73) . . 105.2(3) yes
Ag(2) C(83) Ag(3) 4_555 . 83.8(2) yes
C(83) C(73) C(13) . . 175.8(4) yes
C(73) C(13) C(63) . . 120.4(5) yes
C(73) C(13) C(23) . . 121.1(4) yes
C(63) C(13) C(23) . . 118.4(5) yes
C(13) C(23) C(33) . . 118.6(6) yes
C(43) C(33) C(23) . . 121.0(7) yes
C(53) C(43) C(33) . . 120.6(7) yes
C(43) C(53) C(63) . . 120.2(7) yes
C(53) C(63) C(13) . . 121.2(6) yes
P(1) N(1) P(1) 4_554 . 149.2(3) yes
N(1) P(1) C(14) . . 113.7(2) yes
N(1) P(1) C(15) . . 108.90(10) yes
N(1) P(1) C(16) . . 108.60(10) yes
C(14) P(1) C(15) . . 109.20(10) no
C(14) P(1) C(16) . . 110.00(10) no
C(15) P(1) C(16) . . 106.20(10) no
P(1) C(14) C(24) . . 121.6(2) no
P(1) C(14) C(64) . . 118.4(2) no
C(64) C(14) C(24) . . 119.7(3) no
C(34) C(24) C(14) . . 118.8(4) no
C(44) C(34) C(24) . . 120.9(4) no
C(34) C(44) C(54) . . 120.5(4) no
C(44) C(54) C(64) . . 120.0(4) no
C(54) C(64) C(14) . . 120.0(3) no
C(25) C(15) C(65) . . 119.4(3) no
P(1) C(15) C(25) . . 117.4(3) no
P(1) C(15) C(65) . . 123.2(3) no
C(35) C(25) C(15) . . 120.1(4) no
C(25) C(35) C(45) . . 120.8(4) no
C(55) C(45) C(35) . . 119.8(4) no
C(45) C(55) C(65) . . 120.2(4) no
C(15) C(65) C(55) . . 119.7(3) no
C(66) C(16) C(26) . . 119.4(3) no
P(1) C(16) C(26) . . 121.0(3) no
P(1) C(16) C(66) . . 119.6(3) no
C(16) C(26) C(36) . . 119.4(4) no
C(46) C(36) C(26) . . 120.8(4) no
C(36) C(46) C(56) . . 120.6(4) no
C(46) C(56) C(66) . . 119.8(4) no
C(16) C(66) C(56) . . 120.0(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag(1) Ag(3) . 3.0239(6) yes
Ag(2) Ag(3) . 2.9031(6) yes
Ag(2) Ag(3) 4_555 2.9337(5) yes
Ag(1) C(81) . 2.027(5) yes
Ag(2) C(82) . 2.037(4) yes
Ag(2) C(83) 4_555 2.037(5) yes
Ag(3) C(81) . 2.362(4) yes
Ag(3) C(82) . 2.274(4) yes
Ag(3) C(83) . 2.343(4) yes
Ag(3) C(71) . 2.665(4) yes
Ag(3) C(72) . 2.905(4) yes
Ag(3) C(73) . 2.898(4) yes
C(81) C(71) . 1.209(6) yes
C(71) C(11) . 1.434(6) yes
C(11) C(21) . 1.354(7) yes
C(21) C(31) . 1.351(8) yes
C(31) C(41) . 1.315(11) yes
C(41) C(51) . 1.370(12) yes
C(51) C(61) . 1.379(11) yes
C(61) C(11) . 1.365(7) yes
C(82) C(72) . 1.206(5) yes
C(72) C(12) . 1.440(5) yes
C(12) C(22) . 1.377(5) yes
C(22) C(32) . 1.362(6) yes
C(32) C(42) . 1.363(7) yes
C(42) C(52) . 1.361(6) yes
C(52) C(62) . 1.384(6) yes
C(62) C(12) . 1.390(5) yes
C(83) C(73) . 1.199(6) yes
C(73) C(13) . 1.440(6) yes
C(13) C(23) . 1.383(7) yes
C(23) C(33) . 1.409(9) yes
C(33) C(43) . 1.346(9) yes
C(43) C(53) . 1.336(10) yes
C(53) C(63) . 1.376(8) yes
C(63) C(13) . 1.380(6) yes
N(1) P(1) . 1.5650(10) yes
P(1) C(14) . 1.799(3) yes
P(1) C(15) . 1.802(3) yes
P(1) C(16) . 1.805(3) yes
C(14) C(24) . 1.392(4) no
C(24) C(34) . 1.389(5) no
C(34) C(44) . 1.360(6) no
C(44) C(54) . 1.371(6) no
C(54) C(64) . 1.378(5) no
C(14) C(64) . 1.391(4) no
C(15) C(25) . 1.385(5) no
C(25) C(35) . 1.364(5) no
C(35) C(45) . 1.372(6) no
C(45) C(55) . 1.369(6) no
C(55) C(65) . 1.387(5) no
C(65) C(15) . 1.386(4) no
C(16) C(26) . 1.383(5) no
C(26) C(36) . 1.390(6) no
C(36) C(46) . 1.355(7) no
C(46) C(56) . 1.360(6) no
C(56) C(66) . 1.396(5) no
C(66) C(16) . 1.383(5) no
