#------------------------------------------------------------------------------
#$Date: 2019-11-28 13:11:57 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/24/7702409.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_7702409
loop_
_publ_author_name
'Janiak, Christoph'
'Uehlin, Lars'
'Wu, He-Ping'
'Klüfers, Peter'
'Piotrowski, Holger'
'Scharmann, Tobias G.'
_publ_section_title
;
 Co-ordination engineering: when can one speak of an
 “understanding”? Case study of the multidentate ligand
 2,2′-dimethyl-4,4′-bipyrimidine †
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3121
_journal_paper_doi               10.1039/a904829d
_journal_year                    1999
_chemical_compound_source        'crystal provided by C. Janiak, Uni FR'
_chemical_formula_moiety         '2(C10 H10 N4), 3Ag, 3(P F6), 3(C2 H3 N)'
_chemical_formula_sum            'C26 H29 Ag3 F18 N11 P3'
_chemical_formula_weight         1254.080
_chemical_name_common            '[(C10 H10 N4)2 Ag3](PF6)3 . 3 CH3CN'
_chemical_name_systematic
;tris(acetonitrile)-bis(μ-2,2'-dimethyl-4,4'-bipyrimidine)-trisilver(I)
 hexafluorophosphate
;
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                Ag_dmbp_PF6_c068_jan
_audit_creation_date             01-May-98
_audit_creation_method           'form98_1/compatible with shelxl97-2'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.148(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3846(11)
_cell_length_b                   10.9689(10)
_cell_length_c                   21.9716(14)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    200(3)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.25
_cell_volume                     4044.2(5)
_computing_cell_refinement       'Stoe IPDS software'
_computing_data_collection       'Stoe IPDS software'
_computing_data_reduction        'Stoe IPDS software'
_computing_molecular_graphics
;ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal 
Ellipsoid
Plot Program for Crystal Structure Illustrations, Oak Ridge National
Laboratory Report ORNL-6895, 1996). --- SCHAKAL (E. Keller, University 
of
Freiburg (Breisgau), Germany, 1995).
;
_computing_publication_material
;PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 
version).
--- T.B.Cohen, Pure Appl. Chem. 1996,68,2339-2359 (atomic masses).
;
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of Göttingen, 97-2 version)'
_computing_structure_solution
'SHELXS-97 (G. M. Sheldrick. University of Göttingen, Germany, 1997)'
_diffrn_ambient_temperature      200(3)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device       'image-plate area detector'
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detection'
_diffrn_radiation_collimation    '0.8 mm collimator'
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17161
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.678
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.0597(3)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                4101
_reflns_number_total             4568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            904829d.txt
_cod_data_source_block           c068
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file
'/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C26 H29 Ag3 P3 F18 N11'
_cod_database_code               7702409
_diffr_source_type               'Spellman DF4 Series'
_diffr_source_power              2.0
_diffr_source_voltage            50
_diffr_source_current            40
_kl_diffrn_detector_area_phi_start 0
_kl_diffrn_detector_area_phi_end 180.8
_kl_diffrn_detector_area_phi_incr 0.8
_kl_diffrn_detector_area_expos_time 0.6
_kl_diffrn_detector_area_plate_dist 60
_kl_diffrn_detector_area_eff_mos_spread 0.012
_kl_diffrn_detector_area_profile_funct dynamic
_kl_diffrn_detector_area_profile_min 15
_kl_diffrn_detector_area_profile_max 19
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag -0.2500 0.33292(2) 0.5000 0.03721(6) Uani 1 2 d S
Ag2 Ag 0.092575(11) 0.903529(15) 0.229837(8) 0.03313(4) Uani 1 1 d .
N11 N 0.05347(11) 0.76069(16) 0.28874(8) 0.0276(4) Uani 1 1 d .
C21 C 0.00817(13) 0.66374(18) 0.26600(10) 0.0263(4) Uani 1 1 d .
N31 N -0.02941(11) 0.59588(15) 0.30029(8) 0.0245(4) Uani 1 1 d .
C41 C -0.01955(12) 0.62471(18) 0.36099(9) 0.0237(4) Uani 1 1 d .
C51 C 0.02976(13) 0.7192(2) 0.38907(10) 0.0288(5) Uani 1 1 d .
H51 H 0.0388 0.7372 0.4327 0.027(6) Uiso 1 1 calc R
C61 C 0.06537(13) 0.7862(2) 0.35031(10) 0.0302(5) Uani 1 1 d .
H61 H 0.0993 0.8523 0.3679 0.029(6) Uiso 1 1 calc R
C71 C -0.00058(16) 0.6274(2) 0.19913(10) 0.0349(5) Uani 1 1 d .
H71A H 0.0017 0.7002 0.1738 0.052 Uiso 1 1 calc R
H71B H -0.0519 0.5864 0.1828 0.052 Uiso 1 1 calc R
H71C H 0.0427 0.5718 0.1969 0.052 Uiso 1 1 calc R
N12 N -0.15708(11) 0.41956(17) 0.45720(9) 0.0297(4) Uani 1 1 d .
C22 C -0.14444(13) 0.38544(19) 0.40158(10) 0.0281(4) Uani 1 1 d .
N32 N -0.09986(10) 0.44802(16) 0.37135(8) 0.0254(4) Uani 1 1 d .
C42 C -0.06639(12) 0.55261(18) 0.39689(9) 0.0241(4) Uani 1 1 d .
C52 C -0.07659(14) 0.5943(2) 0.45398(10) 0.0302(5) Uani 1 1 d .
H52 H -0.0528 0.6680 0.4726 0.054(9) Uiso 1 1 calc R
C62 C -0.12318(14) 0.5234(2) 0.48241(10) 0.0322(5) Uani 1 1 d .
H62 H -0.1313 0.5497 0.5214 0.051(9) Uiso 1 1 calc R
C72 C -0.18421(16) 0.2720(2) 0.37112(12) 0.0416(6) Uani 1 1 d .
H72A H -0.2387 0.2911 0.3470 0.062 Uiso 1 1 calc R
H72B H -0.1857 0.2116 0.4037 0.062 Uiso 1 1 calc R
H72C H -0.1543 0.2389 0.3427 0.062 Uiso 1 1 calc R
C28 C 0.32325(18) 1.1334(3) 0.33291(15) 0.0519(8) Uani 1 1 d .
H28A H 0.3747 1.0932 0.3370 0.078 Uiso 1 1 calc R
H28B H 0.3234 1.1740 0.3727 0.078 Uiso 1 1 calc R
H28C H 0.3143 1.1939 0.2990 0.078 Uiso 1 1 calc R
C18 C 0.25991(18) 1.0429(3) 0.31825(13) 0.0456(7) Uani 1 1 d .
N18 N 0.21046(18) 0.9733(3) 0.30586(14) 0.0600(8) Uani 1 1 d .
N19 N -0.2500 0.1287(3) 0.5000 0.0708(11) Uani 1 2 d S
C19 C -0.2500 0.0262(4) 0.5000 0.0619(11) Uani 1 2 d S
C29 C -0.2500 -0.1053(4) 0.5000 0.095(2) Uani 1 2 d S
H29A H -0.2857 -0.1351 0.4606 0.143 Uiso 0.50 1 calc PR
H29B H -0.2685 -0.1351 0.5358 0.143 Uiso 0.50 1 calc PR
H29C H -0.1958 -0.1351 0.5036 0.143 Uiso 0.50 1 calc PR
P1 P 0.0000 0.5000 0.0000 0.0419(2) Uani 1 2 d S
F11A F -0.0434(3) 0.4845(4) 0.0562(2) 0.0658(10) Uiso 0.50 1 d P
F21A F 0.0817(4) 0.4431(7) 0.0372(3) 0.113(2) Uiso 0.50 1 d P
F31A F 0.0217(3) 0.6381(5) 0.0189(3) 0.0887(14) Uiso 0.50 1 d P
F11B F 0.0689(4) 0.5973(5) 0.0221(3) 0.0934(16) Uiso 0.50 1 d P
F21B F -0.0545(3) 0.6178(5) -0.0135(2) 0.0755(12) Uiso 0.50 1 d P
F31B F -0.0051(2) 0.4915(3) 0.07109(18) 0.0544(9) Uiso 0.50 1 d P
P2 P 0.33458(4) 0.10145(6) 0.15017(3) 0.03362(14) Uani 1 1 d .
F12 F 0.33150(11) -0.03374(15) 0.12211(9) 0.0549(4) Uani 1 1 d .
F22 F 0.25548(10) 0.07656(17) 0.17176(9) 0.0526(4) Uani 1 1 d .
F32 F 0.28211(11) 0.14640(18) 0.08332(8) 0.0572(5) Uani 1 1 d .
F42 F 0.41382(10) 0.12430(17) 0.12726(9) 0.0547(4) Uani 1 1 d .
F52 F 0.38769(13) 0.0547(3) 0.21589(9) 0.0855(7) Uani 1 1 d .
F62 F 0.33828(11) 0.23565(17) 0.17761(11) 0.0696(6) 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'
Ag Ag -0.8971 1.1015 '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'
N N 0.0061 0.0033 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1925
0 0 1 0.1925
1 0 0 0.2695
0 -1 1 0.2695
-1 0 -1 0.2310
0 1 -2 0.2695
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
N19 Ag1 N12 114.65(5) . 2_456
N19 Ag1 N12 114.65(5) . .
N12 Ag1 N12 130.69(10) 2_456 .
N11 Ag2 N32 143.30(6) . 4_455
N11 Ag2 N31 126.05(7) . 4_455
N32 Ag2 N31 71.58(6) 4_455 4_455
N11 Ag2 N18 98.81(9) . .
N32 Ag2 N18 110.47(9) 4_455 .
N31 Ag2 N18 99.07(8) 4_455 .
C21 N11 C61 117.51(19) . .
C21 N11 Ag2 125.12(14) . .
C61 N11 Ag2 116.37(14) . .
N11 C21 N31 123.71(19) . .
N11 C21 C71 118.58(19) . .
N31 C21 C71 117.71(19) . .
C41 N31 C21 118.28(18) . .
C41 N31 Ag2 114.50(13) . 4_445
C21 N31 Ag2 126.08(14) . 4_445
N31 C41 C51 121.67(19) . .
N31 C41 C42 117.02(17) . .
C51 C41 C42 121.27(18) . .
C41 C51 C61 116.57(19) . .
N11 C61 C51 122.1(2) . .
C62 N12 C22 116.98(19) . .
C62 N12 Ag1 117.94(15) . .
C22 N12 Ag1 123.97(15) . .
N32 C22 N12 124.12(19) . .
N32 C22 C72 117.8(2) . .
N12 C22 C72 118.1(2) . .
C22 N32 C42 118.46(18) . .
C22 N32 Ag2 123.70(14) . 4_445
C42 N32 Ag2 117.13(14) . 4_445
N32 C42 C52 121.04(19) . .
N32 C42 C41 117.85(18) . .
C52 C42 C41 121.09(18) . .
C62 C52 C42 116.7(2) . .
N12 C62 C52 122.7(2) . .
N18 C18 C28 178.8(3) . .
C18 N18 Ag2 147.1(3) . .
C19 N19 Ag1 180.000(1) . .
N19 C19 C29 180.000(2) . .
F52 P2 F62 89.89(13) . .
F52 P2 F22 90.91(11) . .
F62 P2 F22 89.90(10) . .
F52 P2 F32 178.75(13) . .
F62 P2 F32 91.14(11) . .
F22 P2 F32 89.81(10) . .
F52 P2 F12 90.22(13) . .
F62 P2 F12 179.44(12) . .
F22 P2 F12 90.65(10) . .
F32 P2 F12 88.74(10) . .
F52 P2 F42 89.60(11) . .
F62 P2 F42 91.23(10) . .
F22 P2 F42 178.76(10) . .
F32 P2 F42 89.66(11) . .
F12 P2 F42 88.22(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N19 2.240(4) .
Ag1 N12 2.2783(19) 2_456
Ag1 N12 2.2783(19) .
Ag2 N11 2.2476(18) .
Ag2 N32 2.3119(18) 4_455
Ag2 N31 2.3908(17) 4_455
Ag2 N18 2.406(3) .
N11 C21 1.340(3) .
N11 C61 1.343(3) .
C21 N31 1.344(3) .
C21 C71 1.491(3) .
N31 C41 1.337(3) .
N31 Ag2 2.3908(17) 4_445
C41 C51 1.383(3) .
C41 C42 1.499(3) .
C51 C61 1.388(3) .
N12 C62 1.335(3) .
N12 C22 1.350(3) .
C22 N32 1.335(3) .
C22 C72 1.494(3) .
N32 C42 1.341(3) .
N32 Ag2 2.3119(17) 4_445
C42 C52 1.389(3) .
C52 C62 1.384(3) .
C28 C18 1.455(4) .
C18 N18 1.128(4) .
N19 C19 1.124(6) .
C19 C29 1.443(6) .
P1 F21A 1.571(7) 5_565
P1 F21A 1.571(7) .
P1 F11B 1.583(6) .
P1 F11B 1.583(6) 5_565
P1 F21B 1.584(5) .
P1 F21B 1.584(5) 5_565
P1 F31B 1.590(4) .
P1 F31B 1.590(4) 5_565
P1 F31A 1.590(6) .
P1 F31A 1.590(6) 5_565
P1 F11A 1.616(5) .
P1 F11A 1.616(5) 5_565
P2 F52 1.583(2) .
P2 F62 1.5856(19) .
P2 F22 1.5911(18) .
P2 F32 1.5914(18) .
P2 F12 1.6015(18) .
P2 F42 1.6050(19) .
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
N31 C41 C42 N32 15.2(3)
