#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:42:11 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179985 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/79/7027973.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7027973
loop_
_publ_author_name
'Kuang, Shan-Ming'
'Zhang, Zheng-Zhi'
'Wang, Qi-Guang'
'Mak, Thomas C. W.'
_publ_section_title
;
 Binuclear silver(I) complexes with polydentate phosphine ligands
 2-(diphenylphosphino)-6-[3-(2′-pyridyl)pyrazol-1-yl]pyridine and
 2-(diphenylphosphino)-6-(pyrazol-1-yl)pyridine
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2927
_journal_paper_doi               10.1039/a803704c
_journal_year                    1998
_chemical_compound_source        synthesized
_chemical_formula_sum            'C50 H38 Ag2 Cl2 N8 O8 P2'
_chemical_formula_weight         1227.46
_chemical_name_common            1
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           165
_symmetry_cell_setting           P-3c1
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   23.173(3)
_cell_length_b                   23.173(3)
_cell_length_c                   18.795(4)
_cell_measurement_temperature    293(2)
_cell_volume                     8741(2)
_computing_cell_refinement       BIOTEX
_computing_data_collection       RASIX
_computing_data_reduction        BIOTEX
_computing_molecular_graphics    'SIEMENS SHELXTL PC'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku RAXIS IIC'
_diffrn_measurement_method       IP
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22164
_diffrn_reflns_theta_max         25.59
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  1.118
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   ABSCOR
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       prism
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.69
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.391
_refine_ls_goodness_of_fit_obs   1.396
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.391
_refine_ls_restrained_S_obs      1.396
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_obs          0.0686
_refine_ls_shift/esd_max         -0.298
_refine_ls_shift/esd_mean        0.051
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1950
_refine_ls_wR_factor_obs         0.1825
_reflns_number_observed          4550
_reflns_number_total             5210
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            C803704sup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8740.5(25)
_cod_original_sg_symbol_H-M      trigonal
_cod_database_code               7027973
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.33435(2) 0.45896(2) 0.08523(2) 0.0817(2) Uani 1 d .
P1 P 0.25029(7) 0.42200(7) 0.17281(7) 0.0729(4) Uani 1 d .
C1 C 0.1615(4) 0.3136(4) 0.0961(4) 0.121(2) Uani 1 d .
H1A H 0.2014(4) 0.3184(4) 0.0750(4) 0.080 Uiso 1 d R
C2 C 0.0982(5) 0.2640(5) 0.0752(5) 0.171(4) Uani 1 d .
H2A H 0.0937(5) 0.2335(5) 0.0382(5) 0.080 Uiso 1 d R
C3 C 0.0429(4) 0.2587(5) 0.1078(6) 0.152(4) Uani 1 d .
H3A H -0.0006(4) 0.2244(5) 0.0933(6) 0.080 Uiso 1 d R
C4 C 0.0485(4) 0.3012(5) 0.1591(5) 0.133(3) Uani 1 d .
H4A H 0.0087(4) 0.2956(5) 0.1814(5) 0.080 Uiso 1 d R
C5 C 0.1098(3) 0.3504(4) 0.1803(4) 0.104(2) Uani 1 d .
H5A H 0.1142(3) 0.3815(4) 0.2165(4) 0.080 Uiso 1 d R
C6 C 0.1672(3) 0.3572(3) 0.1490(3) 0.0808(14) Uani 1 d .
C7 C 0.2384(3) 0.5340(3) 0.1593(3) 0.094(2) Uani 1 d .
H7A H 0.2449(3) 0.5293(3) 0.1097(3) 0.080 Uiso 1 d R
C8 C 0.2294(3) 0.5846(3) 0.1822(5) 0.111(2) Uani 1 d .
H8A H 0.2289(3) 0.6155(3) 0.1486(5) 0.080 Uiso 1 d R
C9 C 0.2211(3) 0.5918(3) 0.2541(5) 0.112(2) Uani 1 d .
H9A H 0.2144(3) 0.6274(3) 0.2699(5) 0.080 Uiso 1 d R
C10 C 0.2218(4) 0.5478(3) 0.3017(4) 0.107(2) Uani 1 d .
H10A H 0.2157(4) 0.5529(3) 0.3513(4) 0.080 Uiso 1 d R
C11 C 0.2302(3) 0.4956(3) 0.2792(3) 0.088(2) Uani 1 d .
H11A H 0.2313(3) 0.4651(3) 0.3130(3) 0.080 Uiso 1 d R
C12 C 0.2390(2) 0.4884(3) 0.2083(3) 0.0728(12) Uani 1 d .
C13 C 0.2729(2) 0.3908(2) 0.2511(2) 0.0689(11) Uani 1 d .
C14 C 0.2297(3) 0.3322(3) 0.2857(3) 0.0848(14) Uani 1 d .
H14A H 0.1847(3) 0.3053(3) 0.2692(3) 0.080 Uiso 1 d R
Cl1 Cl 0.26602(7) 0.38609(8) -0.07115(7) 0.0882(4) Uani 1 d .
O1 O 0.2674(3) 0.4460(3) -0.0503(3) 0.131(2) Uani 1 d .
O2 O 0.2006(3) 0.3343(4) -0.0739(3) 0.164(2) Uani 1 d .
O3 O 0.3019(2) 0.3711(3) -0.0197(2) 0.1100(14) Uani 1 d .
O4 O 0.2949(3) 0.3937(3) -0.1390(2) 0.119(2) Uani 1 d .
N1 N 0.3369(2) 0.4301(2) 0.2713(2) 0.0699(10) Uani 1 d .
N2 N 0.4248(2) 0.4536(2) 0.3459(2) 0.0737(10) Uani 1 d .
N3 N 0.4566(2) 0.4351(2) 0.3926(2) 0.0720(10) Uani 1 d .
N4 N 0.5518(2) 0.4219(2) 0.4659(2) 0.0824(12) Uani 1 d .
C15 C 0.2536(3) 0.3137(3) 0.3440(3) 0.095(2) Uani 1 d .
H15A H 0.2250(3) 0.2732(3) 0.3691(3) 0.080 Uiso 1 d R
C16 C 0.3196(3) 0.3536(3) 0.3656(3) 0.0809(14) Uani 1 d .
H16A H 0.3377(3) 0.3427(3) 0.4060(3) 0.080 Uiso 1 d R
C17 C 0.3577(2) 0.4107(2) 0.3270(2) 0.0677(11) Uani 1 d .
C18 C 0.4652(3) 0.5178(3) 0.3252(4) 0.104(2) Uani 1 d .
H18A H 0.4531(3) 0.5421(3) 0.2929(4) 0.080 Uiso 1 d R
C19 C 0.5235(3) 0.5404(3) 0.3585(4) 0.107(2) Uani 1 d .
H19A H 0.5623(3) 0.5839(3) 0.3548(4) 0.080 Uiso 1 d R
C20 C 0.5172(3) 0.4877(3) 0.4004(3) 0.0773(13) Uani 1 d .
C21 C 0.5664(3) 0.4829(3) 0.4456(3) 0.0791(14) Uani 1 d .
C22 C 0.6256(3) 0.5395(3) 0.4661(3) 0.096(2) Uani 1 d .
H22A H 0.6352(3) 0.5826(3) 0.4497(3) 0.080 Uiso 1 d R
C23 C 0.6707(3) 0.5323(4) 0.5076(4) 0.109(2) Uani 1 d .
H23A H 0.7123(3) 0.5701(4) 0.5215(4) 0.080 Uiso 1 d R
C24 C 0.6541(3) 0.4700(5) 0.5302(3) 0.109(2) Uani 1 d .
H24A H 0.6837(3) 0.4645(5) 0.5614(3) 0.080 Uiso 1 d R
C25 C 0.5953(3) 0.4165(4) 0.5082(3) 0.098(2) Uani 1 d .
H25A H 0.5848(3) 0.3727(4) 0.5232(3) 0.080 Uiso 1 d 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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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
N4 Ag1 P1 144.27(11) 4 .
N4 Ag1 N3 71.4(2) 4 4
P1 Ag1 N3 120.43(10) . 4
C12 P1 C6 104.6(3) . .
C12 P1 C13 103.4(2) . .
C6 P1 C13 105.5(2) . .
C12 P1 Ag1 113.1(2) . .
C6 P1 Ag1 118.1(2) . .
C13 P1 Ag1 110.9(2) . .
C6 C1 C2 119.0(8) . .
C1 C2 C3 120.0(8) . .
C4 C3 C2 121.0(8) . .
C5 C4 C3 120.1(8) . .
C4 C5 C6 120.7(7) . .
C1 C6 C5 119.1(6) . .
C1 C6 P1 117.5(5) . .
C5 C6 P1 123.4(5) . .
C8 C7 C12 120.3(7) . .
C9 C8 C7 120.2(6) . .
C8 C9 C10 119.7(7) . .
C11 C10 C9 120.9(7) . .
C12 C11 C10 119.8(5) . .
C11 C12 C7 119.1(5) . .
C11 C12 P1 123.7(4) . .
C7 C12 P1 117.2(4) . .
N1 C13 C14 122.9(5) . .
N1 C13 P1 113.2(3) . .
C14 C13 P1 123.8(4) . .
C13 C14 C15 117.9(5) . .
O2 Cl1 O4 108.6(4) . .
O2 Cl1 O3 109.4(4) . .
O4 Cl1 O3 110.2(3) . .
O2 Cl1 O1 109.7(4) . .
O4 Cl1 O1 110.4(3) . .
O3 Cl1 O1 108.5(3) . .
C17 N1 C13 117.2(4) . .
C18 N2 N3 110.4(4) . .
C18 N2 C17 127.8(5) . .
N3 N2 C17 121.7(4) . .
C20 N3 N2 106.0(4) . .
C20 N3 Ag1 110.2(3) . 4
N2 N3 Ag1 134.9(3) . 4
C21 N4 C25 117.7(5) . .
C21 N4 Ag1 116.4(3) . 4
C25 N4 Ag1 125.5(4) . 4
C16 C15 C14 120.0(5) . .
C17 C16 C15 116.6(5) . .
N1 C17 C16 125.3(5) . .
N1 C17 N2 114.9(4) . .
C16 C17 N2 119.8(4) . .
N2 C18 C19 107.6(6) . .
C18 C19 C20 106.1(6) . .
N3 C20 C19 109.8(5) . .
N3 C20 C21 119.9(5) . .
C19 C20 C21 130.2(5) . .
N4 C21 C22 121.7(5) . .
N4 C21 C20 116.8(5) . .
C22 C21 C20 121.6(6) . .
C21 C22 C23 119.4(7) . .
C24 C23 C22 118.3(6) . .
C23 C24 C25 119.5(7) . .
N4 C25 C24 123.3(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N4 2.302(4) 4
Ag1 P1 2.3600(14) .
Ag1 N3 2.399(4) 4
P1 C12 1.812(5) .
P1 C6 1.809(5) .
P1 C13 1.828(5) .
C1 C6 1.375(8) .
C1 C2 1.393(11) .
C2 C3 1.367(13) .
C3 C4 1.338(13) .
C4 C5 1.363(10) .
C5 C6 1.389(8) .
C7 C8 1.358(10) .
C7 C12 1.407(7) .
C8 C9 1.387(10) .
C9 C10 1.361(10) .
C10 C11 1.384(8) .
C11 C12 1.371(7) .
C13 N1 1.350(6) .
C13 C14 1.381(7) .
C14 C15 1.389(8) .
Cl1 O2 1.386(6) .
Cl1 O4 1.410(5) .
Cl1 O3 1.427(4) .
Cl1 O1 1.428(5) .
N1 C17 1.323(6) .
N2 C18 1.360(7) .
N2 N3 1.346(6) .
N2 C17 1.410(6) .
N3 C20 1.330(7) .
N3 Ag1 2.399(4) 4
N4 C21 1.335(7) .
N4 C25 1.338(7) .
N4 Ag1 2.302(4) 4
C15 C16 1.396(8) .
C16 C17 1.373(7) .
C18 C19 1.335(9) .
C19 C20 1.398(8) .
C20 C21 1.469(8) .
C21 C22 1.397(8) .
C22 C23 1.378(10) .
C23 C24 1.363(10) .
C24 C25 1.370(10) .
