#------------------------------------------------------------------------------
#$Date: 2019-11-28 13:11:57 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/24/7702408.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_7702408
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(B F4), 3(C2 H3 N)'
_chemical_formula_sum            'C26 H29 Ag3 B3 F12 N11'
_chemical_formula_weight         1079.601
_chemical_name_common            '[(C10 H10 N4)2 Ag3](BF4)3 . 3 CH3CN'
_chemical_name_systematic
;tris(acetonitrile)-bis(μ-2,2'-dimethyl-4,4'-bipyrimidine)-trisilver(I)
 tetrafluoroborate
;
_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_BF4_c069_jan
_audit_creation_date             02-May-1998
_audit_creation_method           'form98_1/compatible with shelxl97-2'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.697(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1706(11)
_cell_length_b                   10.8107(7)
_cell_length_c                   21.3415(13)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    200(3)
_cell_measurement_theta_max      27.95
_cell_measurement_theta_min      2.1
_cell_volume                     3729.7(4)
_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 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(3)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       22
_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       -28
_diffrn_reflns_number            21256
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.9227(2)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4440
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0771
_reflns_number_gt                4054
_reflns_number_total             4440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            904829d.txt
_cod_data_source_block           c069
_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_database_code               7702408
_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 243.2
_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 0.010
_kl_diffrn_detector_area_profile_funct dynamic
_kl_diffrn_detector_area_profile_min 11
_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 0.089996(12) 0.405142(17) 0.226303(9) 0.02504(7) Uani 1 1 d .
Ag2 Ag -0.2500 -0.14748(3) 0.5000 0.02742(8) Uani 1 2 d S
N11 N 0.06109(13) 0.26385(19) 0.29131(10) 0.0216(4) Uani 1 1 d .
C21 C 0.01163(15) 0.1659(2) 0.26756(12) 0.0211(4) Uani 1 1 d .
N31 N -0.02601(13) 0.10236(18) 0.30290(10) 0.0200(4) Uani 1 1 d .
C41 C -0.01312(14) 0.1368(2) 0.36602(11) 0.0183(4) Uani 1 1 d .
C51 C 0.03983(15) 0.2327(2) 0.39517(11) 0.0218(4) Uani 1 1 d .
H51 H 0.0506 0.2546 0.4394 0.025(7) Uiso 1 1 calc R
C61 C 0.07619(15) 0.2947(2) 0.35531(12) 0.0232(5) Uani 1 1 d .
H61 H 0.1122 0.3598 0.3734 0.019(7) Uiso 1 1 calc R
C71 C -0.0032(2) 0.1264(3) 0.19735(13) 0.0337(6) Uani 1 1 d .
H71A H 0.0270 0.0517 0.1972 0.051 Uiso 1 1 calc R
H71B H 0.0151 0.1902 0.1743 0.051 Uiso 1 1 calc R
H71C H -0.0612 0.1118 0.1754 0.051 Uiso 1 1 calc R
N12 N -0.15479(13) -0.0585(2) 0.46125(10) 0.0224(4) Uani 1 1 d .
C22 C -0.14079(16) -0.0998(2) 0.40629(12) 0.0221(5) Uani 1 1 d .
N32 N -0.09421(12) -0.04078(19) 0.37678(10) 0.0200(4) Uani 1 1 d .
C42 C -0.06099(14) 0.0688(2) 0.40182(11) 0.0184(4) Uani 1 1 d .
C52 C -0.07312(16) 0.1186(2) 0.45809(12) 0.0225(5) Uani 1 1 d .
H52 H -0.0501 0.1940 0.4759 0.029(8) Uiso 1 1 calc R
C62 C -0.12118(16) 0.0501(2) 0.48610(12) 0.0237(5) Uani 1 1 d .
H62 H -0.1304 0.0809 0.5237 0.032(9) Uiso 1 1 calc R
C72 C -0.1811(2) -0.2180(3) 0.37586(15) 0.0361(6) Uani 1 1 d .
H72A H -0.1650 -0.2377 0.3381 0.054 Uiso 1 1 calc R
H72B H -0.2401 -0.2089 0.3619 0.054 Uiso 1 1 calc R
H72C H -0.1640 -0.2833 0.4081 0.054 Uiso 1 1 calc R
N18 N 0.2113(2) 0.4822(3) 0.31517(17) 0.0555(8) Uani 1 1 d .
C18 C 0.2611(2) 0.5542(3) 0.32142(16) 0.0405(7) Uani 1 1 d .
C28 C 0.3252(3) 0.6472(4) 0.3304(2) 0.0620(11) Uani 1 1 d .
H28A H 0.3060 0.7252 0.3410 0.093 Uiso 1 1 calc R
H28B H 0.3378 0.6552 0.2900 0.093 Uiso 1 1 calc R
H28C H 0.3740 0.6227 0.3660 0.093 Uiso 1 1 calc R
C19 C -0.2500 -0.4632(4) 0.5000 0.0382(9) Uani 1 2 d S
N19 N -0.2500 -0.3577(3) 0.5000 0.0385(8) Uani 1 2 d S
C29 C -0.2500 -0.5979(5) 0.5000 0.072(2) Uani 1 2 d S
H29A H -0.2751 -0.6275 0.5311 0.109 Uiso 0.50 1 calc PR
H29B H -0.1941 -0.6275 0.5127 0.109 Uiso 0.50 1 calc PR
H29C H -0.2808 -0.6275 0.4562 0.109 Uiso 0.50 1 calc PR
B2 B 0.5000 0.0000 0.0000 0.0560(16) Uani 1 2 d SD
F12 F 0.5258(13) 0.1198(8) -0.0048(9) 0.096(4) Uiso 0.25 1 d PD
F22 F 0.5573(9) -0.0945(11) 0.0278(6) 0.082(4) Uiso 0.25 1 d PD
F32 F 0.4564(8) 0.0029(12) 0.0470(5) 0.073(3) Uiso 0.25 1 d PD
F42 F 0.4416(7) -0.0519(13) -0.0569(5) 0.082(4) Uiso 0.25 1 d PD
F52 F 0.5198(8) -0.1208(6) 0.0243(4) 0.0456(19) Uiso 0.25 1 d PD
F62 F 0.4348(6) -0.0809(11) -0.0312(7) 0.068(3) Uiso 0.25 1 d PD
F72 F 0.5026(9) 0.0105(13) 0.0672(4) 0.082(3) Uiso 0.25 1 d PD
F82 F 0.5799(5) -0.0358(16) 0.0037(9) 0.106(4) Uiso 0.25 1 d PD
B1 B 0.3302(2) 0.5877(3) 0.15140(16) 0.0326(7) Uani 1 1 d .
F11 F 0.39956(13) 0.6148(2) 0.20531(11) 0.0550(6) Uani 1 1 d .
F21 F 0.26329(13) 0.5737(3) 0.17312(12) 0.0608(6) Uani 1 1 d .
F31 F 0.34254(12) 0.47696(18) 0.12194(9) 0.0438(4) Uani 1 1 d .
F41 F 0.3133(2) 0.6789(2) 0.10402(13) 0.0802(9) 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'
B B 0.0013 0.0007 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.2002
0 0 1 0.1540
0 1 -3 0.1617
1 0 1 0.1155
0 1 1 0.2310
0 -3 -1 0.1925
-2 1 1 0.2695
2 -1 -1 0.2310
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
N11 Ag1 N32 148.71(8) . 4_455
N11 Ag1 N31 126.59(7) . 4_455
N32 Ag1 N31 71.51(7) 4_455 4_455
N11 Ag1 N18 93.49(9) . .
N32 Ag1 N18 111.25(10) 4_455 .
N31 Ag1 N18 95.45(10) 4_455 .
N19 Ag2 N12 114.98(5) . 2_456
N19 Ag2 N12 114.98(5) . .
N12 Ag2 N12 130.05(11) 2_456 .
C61 N11 C21 117.4(2) . .
C61 N11 Ag1 117.08(16) . .
C21 N11 Ag1 123.34(15) . .
N31 C21 N11 123.8(2) . .
N31 C21 C71 117.8(2) . .
N11 C21 C71 118.4(2) . .
C21 N31 C41 118.4(2) . .
C21 N31 Ag1 125.47(16) . 4_445
C41 N31 Ag1 114.60(15) . 4_445
N31 C41 C51 121.4(2) . .
N31 C41 C42 116.4(2) . .
C51 C41 C42 122.2(2) . .
C41 C51 C61 116.8(2) . .
N11 C61 C51 122.1(2) . .
C62 N12 C22 117.1(2) . .
C62 N12 Ag2 119.58(16) . .
C22 N12 Ag2 122.34(17) . .
N32 C22 N12 124.2(2) . .
N32 C22 C72 117.8(2) . .
N12 C22 C72 118.0(2) . .
C22 N32 C42 118.3(2) . .
C22 N32 Ag1 123.12(16) . 4_445
C42 N32 Ag1 117.25(15) . 4_445
N32 C42 C52 121.1(2) . .
N32 C42 C41 117.65(19) . .
C52 C42 C41 121.3(2) . .
C62 C52 C42 116.7(2) . .
N12 C62 C52 122.6(2) . .
C18 N18 Ag1 137.7(3) . .
N18 C18 C28 179.2(4) . .
N19 C19 C29 180.000(1) . .
C19 N19 Ag2 180.000(1) . .
F41 B1 F11 111.7(3) . .
F41 B1 F21 109.4(3) . .
F11 B1 F21 108.9(3) . .
F41 B1 F31 108.0(3) . .
F11 B1 F31 109.7(3) . .
F21 B1 F31 109.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N11 2.2290(19) .
Ag1 N32 2.3009(19) 4_455
Ag1 N31 2.383(2) 4_455
Ag1 N18 2.442(3) .
Ag2 N19 2.272(4) .
Ag2 N12 2.279(2) 2_456
Ag2 N12 2.279(2) .
N11 C61 1.344(3) .
N11 C21 1.345(3) .
C21 N31 1.337(3) .
C21 C71 1.495(3) .
N31 C41 1.342(3) .
N31 Ag1 2.383(2) 4_445
C41 C51 1.381(3) .
C41 C42 1.491(3) .
C51 C61 1.386(3) .
N12 C62 1.336(3) .
N12 C22 1.350(3) .
C22 N32 1.335(3) .
C22 C72 1.493(4) .
N32 C42 1.345(3) .
N32 Ag1 2.3009(19) 4_445
C42 C52 1.394(3) .
C52 C62 1.385(3) .
N18 C18 1.131(5) .
C18 C28 1.455(5) .
C19 N19 1.141(6) .
C19 C29 1.456(6) .
B2 F12 1.384(6) .
B2 F12 1.384(6) 5_655
B2 F62 1.399(5) 5_655
B2 F62 1.399(5) .
B2 F82 1.401(6) 5_655
B2 F82 1.401(6) .
B2 F22 1.404(6) 5_655
B2 F22 1.404(6) .
B2 F52 1.405(5) 5_655
B2 F52 1.405(5) .
B2 F42 1.405(6) 5_655
B2 F42 1.405(6) .
B1 F41 1.372(4) .
B1 F11 1.380(4) .
B1 F21 1.384(4) .
B1 F31 1.401(4) .
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 18.2(3)
