#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/34/4323462.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_4323462
loop_
_publ_author_name
'Christoph Titze'
'Wolfgang Kaim'
'Stanislav Zalis'
_publ_contact_author             'Prof. Dr. W. Kaim'
_publ_contact_author_address
;
        Institute of Inorganic Chemistry
        University of Stuttgart
        Pfaffenwaldring 55
        D-70550 Stuttgart
        Germany
;
_publ_contact_author_email       kaim@rus.uni-stuttgart.de
_publ_contact_author_fax         '049 711 685-4165'
_publ_contact_author_phone       '049 711 685-4240'
_publ_section_title
;
 Structural Flexibility of the Hydrogen-Free Acceptor Ligand
 Octachloro-1,10-phenanthroline in Its Complexes with d10 Metal Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2505
_journal_page_last               2510
_journal_paper_doi               10.1021/ic960837o
_journal_volume                  36
_journal_year                    1997
_chemical_formula_analytical     'C25 H2 Ag1 Cl18 F6 N4 P1'
_chemical_formula_moiety         'C24 Ag1 Cl16 N4 1+, F6 P1 1-, C1H2Cl2'
_chemical_formula_structural     'C25 H2 Ag1 Cl18 F6 N4 P1'
_chemical_formula_sum            'C25 H2 Ag Cl18 F6 N4 P'
_chemical_formula_weight         1249.25
_chemical_name_common
'Bis(octachlro-1,10-phenanthroline)silver(I) hexafluorophosphate'
_chemical_name_systematic
'Bis(octachloro-1,10-phenanthroline)silver(I) hexafluorophosphate'
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 92.05
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.185(2)
_cell_length_b                   9.4740(10)
_cell_length_c                   16.106(2)
_cell_measurement_temperature    188
_cell_volume                     2010.6(4)
_computing_cell_refinement       'Siemens Diffractometer Software'
_computing_data_collection       'Siemens Diffractometer Software'
_computing_data_reduction        'SHELXTL-Plus X-Disk'
_computing_molecular_graphics    'SHELXTL-Plus XP'
_computing_publication_material  SHELXTL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188
_diffrn_measurement_device       Syntex-P4
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0575
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6359
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            light_yellow
_exptl_crystal_density_diffrn    2.063
_exptl_crystal_description       plate
_exptl_crystal_F_000             1122
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.048
_refine_diff_density_min         -1.711
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         5067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_obs          0.0529
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0754P)²+1.3496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1405
_refine_ls_wR_factor_obs         0.1264
_reflns_number_observed          3812
_reflns_number_total             5067
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960837o_2.cif
_cod_data_source_block           agp2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0754P)^2^+1.3496P] 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^)+(0.0754P)^2^+1.3496P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C25 H2 Ag1 Cl18 F6 N4 P1'
_cod_database_code               4323462
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_group
Ag1 Ag 0.2500 0.13265(6) 0.2500 0.02658(14) Uani 1 d S .
Cl11 Cl 0.45301(8) 0.32075(14) 0.29996(6) 0.0301(2) Uani 1 d . .
Cl12 Cl 0.61478(9) 0.4619(2) 0.18965(8) 0.0404(3) Uani 1 d . .
Cl13 Cl 0.62019(8) 0.3910(2) 0.00628(7) 0.0387(3) Uani 1 d . .
Cl14 Cl 0.53610(8) 0.2006(2) -0.12537(6) 0.0391(3) Uani 1 d . .
Cl15 Cl 0.37188(8) 0.0100(2) -0.18104(6) 0.0336(3) Uani 1 d . .
Cl16 Cl 0.19430(9) -0.1634(2) -0.13486(6) 0.0378(3) Uani 1 d . .
Cl17 Cl 0.03689(8) -0.20479(15) -0.00478(7) 0.0333(3) Uani 1 d . .
Cl18 Cl 0.06307(7) -0.06052(14) 0.16794(6) 0.0291(2) Uani 1 d . .
N11 N 0.3807(2) 0.2079(4) 0.1654(2) 0.0185(7) Uani 1 d . .
N12 N 0.2281(2) 0.0476(4) 0.1135(2) 0.0180(6) Uani 1 d . .
C11 C 0.4522(3) 0.2887(5) 0.1954(2) 0.0201(8) Uani 1 d . .
C12 C 0.5278(3) 0.3482(5) 0.1463(2) 0.0244(9) Uani 1 d . .
C13 C 0.5284(3) 0.3111(5) 0.0627(2) 0.0224(8) Uani 1 d . .
C14 C 0.4544(3) 0.2150(5) 0.0291(2) 0.0191(8) Uani 1 d . .
C15 C 0.4469(3) 0.1574(5) -0.0546(2) 0.0210(8) Uani 1 d . .
C16 C 0.3721(3) 0.0669(5) -0.0791(2) 0.0190(8) Uani 1 d . .
C17 C 0.2939(3) 0.0209(4) -0.0246(2) 0.0162(7) Uani 1 d . .
C18 C 0.2115(3) -0.0731(5) -0.0430(2) 0.0195(8) Uani 1 d . .
C19 C 0.1391(3) -0.0982(5) 0.0156(2) 0.0212(8) Uani 1 d . .
C110 C 0.1509(3) -0.0332(5) 0.0936(2) 0.0203(8) Uani 1 d . .
C111 C 0.2987(3) 0.0765(5) 0.0568(2) 0.0171(7) Uani 1 d . .
C112 C 0.3798(3) 0.1697(5) 0.0840(2) 0.0173(7) Uani 1 d . .
P1 P 0.2500 0.6206(2) 0.2500 0.0411(5) Uani 1 d S .
F1 F 0.1295(3) 0.6214(4) 0.2313(3) 0.0599(10) Uani 1 d . .
F2 F 0.2642(3) 0.5024(6) 0.1833(3) 0.085(2) Uani 1 d . .
F3 F 0.2644(3) 0.7385(7) 0.1822(4) 0.133(3) Uani 1 d . .
Cl1 Cl 0.15747(10) 0.4206(2) 0.01117(8) 0.0492(4) Uani 1 d . .
Cl2 Cl 0.17863(11) 0.2886(2) -0.15116(9) 0.0472(3) Uani 1 d . .
C1 C 0.1250(4) 0.4273(7) -0.0969(3) 0.0403(12) Uani 1 d . .
H1A H 0.0517(4) 0.4237(7) -0.1046(3) 0.048 Uiso 1 calc R .
H1B H 0.1481(4) 0.5162(7) -0.1193(3) 0.048 Uiso 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'
N N 0.0061 0.0033 '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'
Ag Ag -0.8971 1.1015 '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'
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
N11 Ag1 N11 144.6(2) 2 . ?
N11 Ag1 N12 68.22(11) 2 2 ?
N11 Ag1 N12 125.40(10) . 2 ?
N11 Ag1 N12 125.40(10) 2 . ?
N11 Ag1 N12 68.22(11) . . ?
N12 Ag1 N12 139.9(2) 2 . ?
C11 N11 C112 119.9(3) . . ?
C11 N11 Ag1 120.2(2) . . ?
C112 N11 Ag1 119.9(2) . . ?
C110 N12 C111 120.1(3) . . ?
C110 N12 Ag1 120.0(2) . . ?
C111 N12 Ag1 119.8(2) . . ?
N11 C11 C12 123.1(3) . . ?
N11 C11 Cl11 116.8(3) . . ?
C12 C11 Cl11 120.1(3) . . ?
C13 C12 C11 118.0(4) . . ?
C13 C12 Cl12 121.9(3) . . ?
C11 C12 Cl12 120.1(3) . . ?
C12 C13 C14 120.0(4) . . ?
C12 C13 Cl13 115.4(3) . . ?
C14 C13 Cl13 124.5(3) . . ?
C112 C14 C13 116.0(3) . . ?
C112 C14 C15 116.1(4) . . ?
C13 C14 C15 127.9(3) . . ?
C16 C15 C14 122.2(3) . . ?
C16 C15 Cl14 117.8(3) . . ?
C14 C15 Cl14 120.0(3) . . ?
C15 C16 C17 122.8(3) . . ?
C15 C16 Cl15 116.8(3) . . ?
C17 C16 Cl15 120.4(3) . . ?
C111 C17 C18 115.7(3) . . ?
C111 C17 C16 116.3(3) . . ?
C18 C17 C16 128.1(3) . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 Cl16 115.3(3) . . ?
C17 C18 Cl16 124.5(3) . . ?
C18 C19 C110 118.5(4) . . ?
C18 C19 Cl17 121.9(3) . . ?
C110 C19 Cl17 119.6(3) . . ?
N12 C110 C19 122.6(3) . . ?
N12 C110 Cl18 117.3(3) . . ?
C19 C110 Cl18 120.2(3) . . ?
N12 C111 C17 122.8(3) . . ?
N12 C111 C112 116.0(3) . . ?
C17 C111 C112 121.2(3) . . ?
N11 C112 C14 122.7(4) . . ?
N11 C112 C111 115.9(3) . . ?
C14 C112 C111 121.4(3) . . ?
F2 P1 F2 88.8(5) . 2 ?
F2 P1 F3 179.4(4) . 2 ?
F2 P1 F3 90.6(4) 2 2 ?
F2 P1 F3 90.6(4) . . ?
F2 P1 F3 179.4(4) 2 . ?
F3 P1 F3 90.0(6) 2 . ?
F2 P1 F1 89.4(2) . 2 ?
F2 P1 F1 90.9(2) 2 2 ?
F3 P1 F1 90.6(2) 2 2 ?
F3 P1 F1 89.1(2) . 2 ?
F2 P1 F1 90.9(2) . . ?
F2 P1 F1 89.4(2) 2 . ?
F3 P1 F1 89.1(2) 2 . ?
F3 P1 F1 90.6(2) . . ?
F1 P1 F1 179.5(3) 2 . ?
Cl2 C1 Cl1 112.1(3) . . ?
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 N11 2.345(3) 2 ?
Ag1 N11 2.345(3) . ?
Ag1 N12 2.349(3) 2 ?
Ag1 N12 2.349(3) . ?
Cl11 C11 1.710(4) . ?
Cl12 C12 1.704(4) . ?
Cl13 C13 1.715(4) . ?
Cl14 C15 1.717(4) . ?
Cl15 C16 1.728(4) . ?
Cl16 C18 1.716(4) . ?
Cl17 C19 1.706(4) . ?
Cl18 C110 1.714(4) . ?
N11 C11 1.296(5) . ?
N11 C112 1.359(5) . ?
N12 C110 1.304(5) . ?
N12 C111 1.355(4) . ?
C11 C12 1.411(6) . ?
C12 C13 1.393(6) . ?
C13 C14 1.426(6) . ?
C14 C112 1.414(5) . ?
C14 C15 1.454(5) . ?
C15 C16 1.355(6) . ?
C16 C17 1.445(5) . ?
C17 C111 1.413(5) . ?
C17 C18 1.428(6) . ?
C18 C19 1.387(5) . ?
C19 C110 1.404(5) . ?
C111 C112 1.443(5) . ?
P1 F2 1.569(5) . ?
P1 F2 1.569(5) 2 ?
P1 F3 1.578(5) 2 ?
P1 F3 1.578(5) . ?
P1 F1 1.607(3) 2 ?
P1 F1 1.607(3) . ?
Cl1 C1 1.778(5) . ?
Cl2 C1 1.743(6) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N11 Ag1 N11 C11 57.8(3) 2 . . . ?
N12 Ag1 N11 C11 -44.6(4) 2 . . . ?
N12 Ag1 N11 C11 178.8(4) . . . . ?
N11 Ag1 N11 C112 -120.4(3) 2 . . . ?
N12 Ag1 N11 C112 137.2(3) 2 . . . ?
N12 Ag1 N11 C112 0.6(3) . . . . ?
N11 Ag1 N12 C110 -38.7(4) 2 . . . ?
N11 Ag1 N12 C110 178.8(4) . . . . ?
N12 Ag1 N12 C110 59.2(3) 2 . . . ?
N11 Ag1 N12 C111 144.9(3) 2 . . . ?
N11 Ag1 N12 C111 2.5(3) . . . . ?
N12 Ag1 N12 C111 -117.2(3) 2 . . . ?
C112 N11 C11 C12 4.2(6) . . . . ?
Ag1 N11 C11 C12 -174.0(3) . . . . ?
C112 N11 C11 Cl11 -175.2(3) . . . . ?
Ag1 N11 C11 Cl11 6.6(4) . . . . ?
N11 C11 C12 C13 -3.9(7) . . . . ?
Cl11 C11 C12 C13 175.5(3) . . . . ?
N11 C11 C12 Cl12 176.1(3) . . . . ?
Cl11 C11 C12 Cl12 -4.5(5) . . . . ?
C11 C12 C13 C14 -0.3(7) . . . . ?
Cl12 C12 C13 C14 179.7(3) . . . . ?
C11 C12 C13 Cl13 178.4(3) . . . . ?
Cl12 C12 C13 Cl13 -1.6(5) . . . . ?
C12 C13 C14 C112 3.8(6) . . . . ?
Cl13 C13 C14 C112 -174.8(3) . . . . ?
C12 C13 C14 C15 -175.8(4) . . . . ?
Cl13 C13 C14 C15 5.7(7) . . . . ?
C112 C14 C15 C16 0.8(6) . . . . ?
C13 C14 C15 C16 -179.7(4) . . . . ?
C112 C14 C15 Cl14 -177.8(3) . . . . ?
C13 C14 C15 Cl14 1.8(6) . . . . ?
C14 C15 C16 C17 0.3(7) . . . . ?
Cl14 C15 C16 C17 178.9(3) . . . . ?
C14 C15 C16 Cl15 178.8(3) . . . . ?
Cl14 C15 C16 Cl15 -2.6(5) . . . . ?
C15 C16 C17 C111 0.4(6) . . . . ?
Cl15 C16 C17 C111 -178.1(3) . . . . ?
C15 C16 C17 C18 179.8(4) . . . . ?
Cl15 C16 C17 C18 1.3(6) . . . . ?
C111 C17 C18 C19 3.7(6) . . . . ?
C16 C17 C18 C19 -175.6(4) . . . . ?
C111 C17 C18 Cl16 -175.3(3) . . . . ?
C16 C17 C18 Cl16 5.3(6) . . . . ?
C17 C18 C19 C110 -2.1(6) . . . . ?
Cl16 C18 C19 C110 177.0(3) . . . . ?
C17 C18 C19 Cl17 177.7(3) . . . . ?
Cl16 C18 C19 Cl17 -3.2(5) . . . . ?
C111 N12 C110 C19 2.7(6) . . . . ?
Ag1 N12 C110 C19 -173.7(3) . . . . ?
C111 N12 C110 Cl18 -178.2(3) . . . . ?
Ag1 N12 C110 Cl18 5.4(5) . . . . ?
C18 C19 C110 N12 -1.2(7) . . . . ?
Cl17 C19 C110 N12 179.0(3) . . . . ?
C18 C19 C110 Cl18 179.7(3) . . . . ?
Cl17 C19 C110 Cl18 -0.1(5) . . . . ?
C110 N12 C111 C17 -0.8(6) . . . . ?
Ag1 N12 C111 C17 175.6(3) . . . . ?
C110 N12 C111 C112 178.6(4) . . . . ?
Ag1 N12 C111 C112 -5.0(5) . . . . ?
C18 C17 C111 N12 -2.3(6) . . . . ?
C16 C17 C111 N12 177.1(4) . . . . ?
C18 C17 C111 C112 178.3(4) . . . . ?
C16 C17 C111 C112 -2.3(6) . . . . ?
C11 N11 C112 C14 -0.2(6) . . . . ?
Ag1 N11 C112 C14 178.0(3) . . . . ?
C11 N11 C112 C111 178.4(4) . . . . ?
Ag1 N11 C112 C111 -3.4(5) . . . . ?
C13 C14 C112 N11 -3.6(6) . . . . ?
C15 C14 C112 N11 176.0(4) . . . . ?
C13 C14 C112 C111 177.7(4) . . . . ?
C15 C14 C112 C111 -2.7(6) . . . . ?
N12 C111 C112 N11 5.4(5) . . . . ?
C17 C111 C112 N11 -175.2(4) . . . . ?
N12 C111 C112 C14 -175.9(4) . . . . ?
C17 C111 C112 C14 3.5(6) . . . . ?
