#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:21:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180009 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/03/7030306.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_7030306
loop_
_publ_author_name
'Adams, Jeramie J.'
'Gruver, Brian C.'
'Donohoue, Rose'
'Arulsamy, Navamoney'
'Roddick, Dean M.'
_publ_section_title
;
 Acceptor pincer Ru(II) chemistry.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12601
_journal_page_last               12611
_journal_paper_doi               10.1039/c2dt31234d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C17 H13 Ag Cl F18 O3 P2 Ru Sb'
_chemical_formula_sum            'C17 H13 Ag Cl F18 O3 P2 Ru Sb'
_chemical_formula_weight         1035.35
_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                91.529(4)
_cell_angle_beta                 97.851(4)
_cell_angle_gamma                104.386(4)
_cell_formula_units_Z            2
_cell_length_a                   6.9732(5)
_cell_length_b                   11.1878(9)
_cell_length_c                   18.8885(14)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.90
_cell_measurement_theta_min      3.05
_cell_volume                     1411.17(19)
_computing_cell_refinement       'Bruker SMART (Bruker, 2001)'
_computing_data_collection       'Bruker SMART (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2001)'
_computing_molecular_graphics    'Bruker SHELXTL V. 6.10 (Bruker, 2001)'
_computing_publication_material  'Bruker SHELXTL V. 6.10 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30112
_diffrn_reflns_theta_full        32.58
_diffrn_reflns_theta_max         32.58
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    2.515
_exptl_absorpt_correction_T_max  0.8516
_exptl_absorpt_correction_T_min  0.4343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular_plate
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.436
_refine_diff_density_min         -2.882
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         10170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0285P)²+2.5553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                8942
_reflns_number_total             10170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31234d.txt
_cod_data_source_block           jja42
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1411.2(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7030306
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
Ru1 Ru 0.30337(2) 0.154947(16) 0.147392(9) 0.01591(4) Uani 1 1 d .
P1 P 0.33111(9) 0.36414(5) 0.14527(3) 0.01982(10) Uani 1 1 d .
P2 P 0.25152(9) -0.04121(5) 0.18802(3) 0.01984(11) Uani 1 1 d .
C1 C 0.2126(3) 0.1879(2) 0.24761(12) 0.0188(4) Uani 1 1 d .
C13 C 0.0355(4) 0.1157(2) 0.10305(13) 0.0238(4) Uani 1 1 d .
C14 C 0.4042(3) 0.1333(2) 0.05522(13) 0.0222(4) Uani 1 1 d .
Cl1 Cl 0.65427(8) 0.20654(6) 0.20384(3) 0.02357(10) Uani 1 1 d .
Ag1 Ag 0.73897(4) 0.23211(2) 0.333991(12) 0.04123(6) Uani 1 1 d .
O3 O 0.6359(4) 0.1601(2) 0.43516(13) 0.0464(6) Uani 1 1 d .
O1 O -0.1256(3) 0.0897(2) 0.07527(12) 0.0364(4) Uani 1 1 d .
O2 O 0.4597(3) 0.1269(2) 0.00265(11) 0.0355(4) Uani 1 1 d .
C2 C 0.2275(3) 0.3093(2) 0.27495(12) 0.0221(4) Uani 1 1 d .
C3 C 0.1722(4) 0.3303(3) 0.34174(14) 0.0269(5) Uani 1 1 d .
H3 H 0.194(6) 0.412(4) 0.360(2) 0.036(9) Uiso 1 1 d .
C4 C 0.1034(4) 0.2314(3) 0.38269(14) 0.0296(5) Uani 1 1 d .
H4 H 0.071(6) 0.242(4) 0.428(2) 0.037(10) Uiso 1 1 d .
C5 C 0.0852(4) 0.1110(3) 0.35645(14) 0.0278(5) Uani 1 1 d .
H5 H 0.033(6) 0.046(4) 0.379(2) 0.048(11) Uiso 1 1 d .
C6 C 0.1386(3) 0.0891(2) 0.28969(13) 0.0214(4) Uani 1 1 d .
C7 C 0.1102(4) -0.0434(2) 0.26219(15) 0.0258(5) Uani 1 1 d .
H7A H -0.027(6) -0.077(3) 0.243(2) 0.034(9) Uiso 1 1 d .
H7B H 0.141(5) -0.097(4) 0.295(2) 0.034(9) Uiso 1 1 d .
C8 C 0.4670(4) -0.1075(3) 0.22344(17) 0.0319(6) Uani 1 1 d .
F8A F 0.5981(3) -0.09764(19) 0.17784(12) 0.0448(5) Uani 1 1 d .
F8B F 0.4039(3) -0.22598(18) 0.23594(15) 0.0524(6) Uani 1 1 d .
F8C F 0.5615(3) -0.0472(2) 0.28521(11) 0.0452(5) Uani 1 1 d .
C9 C 0.1032(4) -0.1770(2) 0.12592(16) 0.0293(5) Uani 1 1 d .
F9A F -0.0536(3) -0.14801(19) 0.08842(14) 0.0531(6) Uani 1 1 d .
F9B F 0.0329(3) -0.27734(16) 0.15900(11) 0.0425(4) Uani 1 1 d .
F9C F 0.2146(3) -0.20525(18) 0.07957(11) 0.0436(5) Uani 1 1 d .
C10 C 0.3055(5) 0.4199(3) 0.23354(15) 0.0313(5) Uani 1 1 d .
H10A H 0.215(7) 0.473(4) 0.230(2) 0.056(12) Uiso 1 1 d .
H10B H 0.439(7) 0.470(4) 0.254(3) 0.059(13) Uiso 1 1 d .
C11 C 0.5601(4) 0.4724(2) 0.11850(15) 0.0282(5) Uani 1 1 d .
F11A F 0.7203(3) 0.47909(17) 0.16632(10) 0.0363(4) Uani 1 1 d .
F11B F 0.5934(3) 0.42851(19) 0.05611(10) 0.0376(4) Uani 1 1 d .
F11C F 0.5383(3) 0.58614(17) 0.11023(13) 0.0484(5) Uani 1 1 d .
C12 C 0.1346(4) 0.4102(2) 0.08123(16) 0.0288(5) Uani 1 1 d .
F12A F -0.0455(3) 0.3496(2) 0.09415(13) 0.0468(5) Uani 1 1 d .
F12B F 0.1498(3) 0.3786(2) 0.01447(10) 0.0415(4) Uani 1 1 d .
F12C F 0.1430(4) 0.52945(18) 0.08549(14) 0.0564(6) Uani 1 1 d .
C15 C 0.5900(5) 0.2183(3) 0.48314(16) 0.0353(6) Uani 1 1 d .
C16 C 0.5911(6) 0.3498(3) 0.4793(2) 0.0422(7) Uani 1 1 d .
H16A H 0.712(8) 0.394(5) 0.509(3) 0.074(16) Uiso 1 1 d .
H16B H 0.474(8) 0.367(5) 0.495(3) 0.065(14) Uiso 1 1 d .
H16C H 0.581(8) 0.365(5) 0.432(3) 0.072(15) Uiso 1 1 d .
C17 C 0.5310(9) 0.1560(4) 0.5485(2) 0.0631(13) Uani 1 1 d .
H17A H 0.3848 0.1278 0.5434 0.095 Uiso 1 1 calc R
H17B H 0.5807 0.2144 0.5904 0.095 Uiso 1 1 calc R
H17C H 0.5888 0.0849 0.5546 0.095 Uiso 1 1 calc R
Sb1 Sb 0.14839(3) 0.357833(18) 0.640117(10) 0.03236(5) Uani 1 1 d .
F1 F 0.0946(5) 0.1919(2) 0.60789(15) 0.0701(8) Uani 1 1 d .
F2 F -0.1092(4) 0.3348(3) 0.6626(2) 0.0847(10) Uani 1 1 d .
F3 F 0.2033(4) 0.52563(19) 0.67179(13) 0.0514(5) Uani 1 1 d .
F4 F 0.4135(3) 0.3898(2) 0.62291(13) 0.0536(6) Uani 1 1 d .
F5 F 0.0703(5) 0.3949(3) 0.54706(14) 0.0836(10) Uani 1 1 d .
F6 F 0.2321(4) 0.3156(2) 0.73174(11) 0.0502(5) 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'
Ru Ru -1.2594 0.8363 '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'
Sb Sb -0.5866 1.5461 '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
C13 Ru1 C14 92.65(10) . .
C13 Ru1 C1 90.32(9) . .
C14 Ru1 C1 176.25(9) . .
C13 Ru1 P1 92.45(8) . .
C14 Ru1 P1 97.51(7) . .
C1 Ru1 P1 80.07(6) . .
C13 Ru1 P2 89.30(8) . .
C14 Ru1 P2 101.97(7) . .
C1 Ru1 P2 80.33(6) . .
P1 Ru1 P2 160.34(2) . .
C13 Ru1 Cl1 179.30(8) . .
C14 Ru1 Cl1 86.68(7) . .
C1 Ru1 Cl1 90.34(6) . .
P1 Ru1 Cl1 87.46(2) . .
P2 Ru1 Cl1 91.02(2) . .
C10 P1 C12 105.94(14) . .
C10 P1 C11 106.80(14) . .
C12 P1 C11 98.58(12) . .
C10 P1 Ru1 107.92(9) . .
C12 P1 Ru1 115.47(9) . .
C11 P1 Ru1 120.90(9) . .
C7 P2 C9 104.70(12) . .
C7 P2 C8 104.64(13) . .
C9 P2 C8 98.02(13) . .
C7 P2 Ru1 106.68(9) . .
C9 P2 Ru1 119.26(9) . .
C8 P2 Ru1 121.64(9) . .
C6 C1 C2 117.8(2) . .
C6 C1 Ru1 120.97(17) . .
C2 C1 Ru1 121.26(16) . .
O1 C13 Ru1 178.4(2) . .
O2 C14 Ru1 176.5(2) . .
Ag1 Cl1 Ru1 120.30(2) . .
O3 Ag1 Cl1 142.74(7) . .
O3 Ag1 C4 91.07(10) . 1_655
Cl1 Ag1 C4 114.81(6) . 1_655
C15 O3 Ag1 127.1(2) . .
C3 C2 C1 120.8(2) . .
C3 C2 C10 118.1(2) . .
C1 C2 C10 121.1(2) . .
C4 C3 C2 120.2(2) . .
C4 C3 H3 121(2) . .
C2 C3 H3 119(2) . .
C3 C4 C5 119.9(2) . .
C3 C4 Ag1 89.71(17) . 1_455
C5 C4 Ag1 94.83(17) . 1_455
C3 C4 H4 122(2) . .
C5 C4 H4 118(2) . .
Ag1 C4 H4 87(2) 1_455 .
C4 C5 C6 120.3(2) . .
C4 C5 H5 123(3) . .
C6 C5 H5 117(3) . .
C5 C6 C1 120.9(2) . .
C5 C6 C7 118.6(2) . .
C1 C6 C7 120.5(2) . .
C6 C7 P2 107.72(16) . .
C6 C7 H7A 109(2) . .
P2 C7 H7A 107(2) . .
C6 C7 H7B 117(2) . .
P2 C7 H7B 111(2) . .
H7A C7 H7B 105(3) . .
F8A C8 F8B 108.3(2) . .
F8A C8 F8C 108.3(2) . .
F8B C8 F8C 107.5(2) . .
F8A C8 P2 111.5(2) . .
F8B C8 P2 111.41(19) . .
F8C C8 P2 109.8(2) . .
F9B C9 F9C 108.0(2) . .
F9B C9 F9A 107.1(2) . .
F9C C9 F9A 107.6(3) . .
F9B C9 P2 113.9(2) . .
F9C C9 P2 110.37(19) . .
F9A C9 P2 109.67(18) . .
C2 C10 P1 108.03(18) . .
C2 C10 H10A 111(3) . .
P1 C10 H10A 110(3) . .
C2 C10 H10B 114(3) . .
P1 C10 H10B 106(3) . .
H10A C10 H10B 108(4) . .
F11A C11 F11C 108.4(2) . .
F11A C11 F11B 108.0(2) . .
F11C C11 F11B 108.0(2) . .
F11A C11 P1 111.23(18) . .
F11C C11 P1 112.58(18) . .
F11B C11 P1 108.55(19) . .
F12C C12 F12B 108.0(2) . .
F12C C12 F12A 107.5(2) . .
F12B C12 F12A 107.6(2) . .
F12C C12 P1 114.3(2) . .
F12B C12 P1 109.96(18) . .
F12A C12 P1 109.12(18) . .
O3 C15 C16 122.4(3) . .
O3 C15 C17 119.8(3) . .
C16 C15 C17 117.8(3) . .
C15 C16 H16A 105(3) . .
C15 C16 H16B 112(3) . .
H16A C16 H16B 111(4) . .
C15 C16 H16C 106(3) . .
H16A C16 H16C 116(5) . .
H16B C16 H16C 105(4) . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
F5 Sb1 F2 92.38(16) . .
F5 Sb1 F6 177.43(14) . .
F2 Sb1 F6 89.27(13) . .
F5 Sb1 F1 88.73(14) . .
F2 Sb1 F1 91.13(15) . .
F6 Sb1 F1 89.27(12) . .
F5 Sb1 F4 89.81(14) . .
F2 Sb1 F4 175.87(14) . .
F6 Sb1 F4 88.66(11) . .
F1 Sb1 F4 92.40(12) . .
F5 Sb1 F3 90.81(13) . .
F2 Sb1 F3 89.15(14) . .
F6 Sb1 F3 91.18(10) . .
F1 Sb1 F3 179.47(11) . .
F4 Sb1 F3 87.33(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C13 1.878(2) .
Ru1 C14 1.995(2) .
Ru1 C1 2.127(2) .
Ru1 P1 2.3019(6) .
Ru1 P2 2.3037(6) .
Ru1 Cl1 2.4515(6) .
P1 C10 1.812(3) .
P1 C12 1.881(3) .
P1 C11 1.888(3) .
P2 C7 1.817(2) .
P2 C9 1.883(3) .
P2 C8 1.887(3) .
C1 C6 1.413(3) .
C1 C2 1.415(3) .
C13 O1 1.136(3) .
C14 O2 1.121(3) .
Cl1 Ag1 2.4406(6) .
Ag1 O3 2.233(2) .
Ag1 C4 2.584(3) 1_655
O3 C15 1.224(4) .
C2 C3 1.399(3) .
C2 C10 1.507(4) .
C3 C4 1.391(4) .
C3 H3 0.93(4) .
C4 C5 1.392(4) .
C4 Ag1 2.584(3) 1_455
C4 H4 0.93(4) .
C5 C6 1.395(3) .
C5 H5 0.88(4) .
C6 C7 1.514(4) .
C7 H7A 0.95(4) .
C7 H7B 0.91(4) .
C8 F8A 1.326(3) .
C8 F8B 1.327(3) .
C8 F8C 1.333(4) .
C9 F9B 1.319(3) .
C9 F9C 1.328(3) .
C9 F9A 1.334(4) .
C10 H10A 0.97(5) .
C10 H10B 0.98(5) .
C11 F11A 1.322(3) .
C11 F11C 1.330(3) .
C11 F11B 1.336(3) .
C12 F12C 1.321(3) .
C12 F12B 1.326(4) .
C12 F12A 1.329(3) .
C15 C16 1.473(5) .
C15 C17 1.490(4) .
C16 H16A 0.96(6) .
C16 H16B 0.97(5) .
C16 H16C 0.92(6) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
Sb1 F5 1.857(2) .
Sb1 F2 1.859(2) .
Sb1 F6 1.861(2) .
Sb1 F1 1.868(2) .
Sb1 F4 1.869(2) .
Sb1 F3 1.884(2) .
