#------------------------------------------------------------------------------
#$Date: 2019-11-28 13:28:28 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/24/7702449.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_7702449
loop_
_publ_author_name
'Blake, Alexander J.'
'Baum, Gerhard'
'Champness, Neil R.'
'Chung, Simon S. M.'
'Cooke, Paul A.'
'Fenske, Dieter'
'Khlobystov, Andrei N.'
'Lemenovskii, Dmitrii A.'
'Li, Wan-Sheung'
'Schröder, Martin'
_publ_section_title
;
 Long-range chain orientation in 1-D co-ordination polymers as a function
 of anions and intermolecular aromatic interactions
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4285
_journal_paper_doi               10.1039/b006202m
_journal_year                    2000
_chemical_formula_moiety         'C14 H8 N2 Ag +, P O2 F2 -, C2 H3 N'
_chemical_formula_sum            'C16 H11 Ag F2 N3 O2 P'
_chemical_formula_weight         454.12
_chemical_melting_point          ?
_chemical_name_common            '[agdbp]PO2F2'
_chemical_name_systematic
; 
[1,4-Bis(4'-pyridyl)butadiynesilver(I)] bis(difluorodioxophosphate)
acetonitrile solvate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens
'methyl group from delta-F synthesis, others placed geometrically'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier methods'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.91(3)
_cell_angle_beta                 90.11(3)
_cell_angle_gamma                107.69(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4930(15)
_cell_length_b                   8.2850(17)
_cell_length_c                   14.723(3)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      12.5
_cell_volume                     850.0(4)
_computing_cell_refinement       STADI-4
_computing_data_collection       'STADI-4 (Stoe & Cie, 1996a)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996b)'
_computing_molecular_graphics    'SHELXTL/PC version 5.03 (Sheldrick, 1994)'
_computing_publication_material  'SHELXL-96; PLATON (Spek, 1999)''
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Stoe Stadi-4 four-circle'
_diffrn_measurement_method       omega-theta
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4703
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        'variation +/-5'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   'North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lozenge
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.91
_refine_diff_density_min         -1.11
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment
'rigid rotator for methyl group, riding model for others'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.036P)²+1.048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                2701
_reflns_number_total             3005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006202m.txt
_cod_data_source_block           AGDYNE
_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 

The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        850.0(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702449
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
Ag1 Ag 0.34733(4) 0.56071(4) 0.452256(17) 0.02398(12) Uani 1 1 d .
N1 N 0.4665(4) 0.5583(4) 0.31681(18) 0.0200(6) Uani 1 1 d .
C6 C 0.5254(5) 0.7049(5) 0.2853(2) 0.0252(8) Uani 1 1 d .
H6A H 0.5110 0.8058 0.3214 0.030 Uiso 1 1 calc R
C7 C 0.6064(5) 0.7126(5) 0.2018(2) 0.0266(8) Uani 1 1 d .
H7A H 0.6460 0.8169 0.1822 0.032 Uiso 1 1 calc R
C3 C 0.6282(5) 0.5619(5) 0.1471(2) 0.0203(7) Uani 1 1 d .
C4 C 0.5662(5) 0.4088(5) 0.1792(2) 0.0210(7) Uani 1 1 d .
H4A H 0.5785 0.3060 0.1444 0.025 Uiso 1 1 calc R
C5 C 0.4859(5) 0.4125(5) 0.2637(2) 0.0206(7) Uani 1 1 d .
H5A H 0.4435 0.3099 0.2847 0.025 Uiso 1 1 calc R
N2 N 0.1862(4) 0.5703(4) 0.57576(18) 0.0197(6) Uani 1 1 d .
C13 C 0.1783(5) 0.7197(5) 0.6287(2) 0.0241(8) Uani 1 1 d .
H13A H 0.2329 0.8218 0.6086 0.029 Uiso 1 1 calc R
C14 C 0.0927(5) 0.7297(5) 0.7120(2) 0.0246(8) Uani 1 1 d .
H14A H 0.0901 0.8360 0.7470 0.030 Uiso 1 1 calc R
C10 C 0.0103(5) 0.5763(5) 0.7423(2) 0.0195(7) Uani 1 1 d .
C11 C 0.0144(5) 0.4205(5) 0.6858(2) 0.0218(7) Uani 1 1 d .
H11A H -0.0424 0.3160 0.7032 0.026 Uiso 1 1 calc R
C12 C 0.1034(5) 0.4227(5) 0.6040(2) 0.0208(7) Uani 1 1 d .
H12A H 0.1061 0.3180 0.5670 0.025 Uiso 1 1 calc R
C2 C 0.7126(5) 0.5657(5) 0.0598(2) 0.0246(8) Uani 1 1 d .
C1 C 0.7823(5) 0.5694(5) -0.0131(2) 0.0244(8) Uani 1 1 d .
C8 C 0.8603(5) 0.5747(5) -0.0969(2) 0.0227(7) Uani 1 1 d .
C9 C 0.9277(5) 0.5780(5) -0.1706(2) 0.0220(7) Uani 1 1 d .
P1 P 0.26427(13) 0.06238(12) 0.40473(6) 0.0234(2) Uani 1 1 d .
F2 F 0.2895(4) -0.0632(3) 0.46447(17) 0.0437(6) Uani 1 1 d .
F1 F 0.0475(4) 0.0056(3) 0.3982(2) 0.0523(7) Uani 1 1 d .
O1 O 0.3332(4) 0.2412(3) 0.45816(19) 0.0345(6) Uani 1 1 d .
O2 O 0.3250(5) 0.0096(4) 0.31228(19) 0.0478(8) Uani 1 1 d .
N1S N 0.7256(8) 1.0212(6) 0.0661(3) 0.0643(13) Uani 1 1 d .
C1S C 0.7531(7) 1.0448(6) -0.0049(3) 0.0445(11) Uani 1 1 d .
C2S C 0.7893(9) 1.0785(8) -0.0976(4) 0.0672(17) Uani 1 1 d .
H2SC H 0.6760 1.0264 -0.1373 0.101 Uiso 1 1 calc R
H2SB H 0.8844 1.0297 -0.1226 0.101 Uiso 1 1 calc R
H2SA H 0.8314 1.2014 -0.0937 0.101 Uiso 1 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'
H H 0.0000 0.0000 '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'
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'
Ag Ag -0.8971 1.1015 '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'
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_3
_geom_angle_publ_flag
N1 Ag1 N2 169.88(10) . y
N1 Ag1 Ag1 97.04(8) 2_666 y
N2 Ag1 Ag1 92.96(8) 2_666 y
C6 N1 C5 118.2(3) . ?
C6 N1 Ag1 120.1(2) . ?
C5 N1 Ag1 121.7(2) . ?
N1 C6 C7 122.8(3) . ?
C6 C7 C3 119.0(3) . ?
C4 C3 C7 118.5(3) . ?
C4 C3 C2 121.2(3) . ?
C7 C3 C2 120.4(3) . ?
C5 C4 C3 118.7(3) . ?
N1 C5 C4 122.8(3) . ?
C13 N2 C12 118.2(3) . ?
C13 N2 Ag1 122.4(2) . ?
C12 N2 Ag1 119.1(2) . ?
N2 C13 C14 123.2(3) . ?
C13 C14 C10 118.4(3) . ?
C11 C10 C14 118.2(3) . ?
C11 C10 C9 120.4(3) 1_456 ?
C14 C10 C9 121.4(3) 1_456 ?
C12 C11 C10 119.4(3) . ?
N2 C12 C11 122.4(3) . ?
C1 C2 C3 179.6(4) . ?
C2 C1 C8 179.2(4) . ?
C9 C8 C1 179.5(4) . ?
C8 C9 C10 177.8(4) 1_654 ?
O2 P1 O1 122.10(18) . ?
O2 P1 F1 108.0(2) . ?
O1 P1 F1 108.03(17) . ?
O2 P1 F2 108.10(17) . ?
O1 P1 F2 110.07(16) . ?
F1 P1 F2 97.75(16) . ?
N1S C1S C2S 179.2(6) . ?
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 N1 2.185(3) . y
Ag1 N2 2.186(3) . y
Ag1 Ag1 3.1927(10) 2_666 y
N1 C6 1.339(5) . ?
N1 C5 1.345(5) . ?
C6 C7 1.377(5) . ?
C7 C3 1.394(5) . ?
C3 C4 1.392(5) . ?
C3 C2 1.436(5) . ?
C4 C5 1.382(5) . ?
N2 C13 1.338(5) . ?
N2 C12 1.343(4) . ?
C13 C14 1.383(5) . ?
C14 C10 1.398(5) . ?
C10 C11 1.392(5) . ?
C10 C9 1.425(4) 1_456 ?
C11 C12 1.379(5) . ?
C2 C1 1.197(5) . ?
C1 C8 1.370(5) . ?
C8 C9 1.199(5) . ?
C9 C10 1.425(4) 1_654 ?
P1 O2 1.459(3) . ?
P1 O1 1.460(3) . ?
P1 F1 1.544(3) . ?
P1 F2 1.545(2) . ?
N1S C1S 1.110(6) . ?
C1S C2S 1.458(7) . ?
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_4
N2 Ag1 N1 C6 70.3(7) . .
Ag1 Ag1 N1 C6 -118.6(3) 2_666 .
N2 Ag1 N1 C5 -110.8(6) . .
Ag1 Ag1 N1 C5 60.3(3) 2_666 .
C5 N1 C6 C7 -0.8(5) . .
Ag1 N1 C6 C7 178.2(3) . .
N1 C6 C7 C3 0.2(6) . .
C6 C7 C3 C4 0.2(5) . .
C6 C7 C3 C2 -179.8(3) . .
C7 C3 C4 C5 0.0(5) . .
C2 C3 C4 C5 -180.0(3) . .
C6 N1 C5 C4 1.0(5) . .
Ag1 N1 C5 C4 -177.9(2) . .
C3 C4 C5 N1 -0.6(5) . .
N1 Ag1 N2 C13 -78.6(7) . .
Ag1 Ag1 N2 C13 110.3(3) 2_666 .
N1 Ag1 N2 C12 106.6(6) . .
Ag1 Ag1 N2 C12 -64.6(2) 2_666 .
C12 N2 C13 C14 1.5(5) . .
Ag1 N2 C13 C14 -173.4(3) . .
N2 C13 C14 C10 -0.1(6) . .
C13 C14 C10 C11 -1.6(5) . .
C13 C14 C10 C9 177.0(3) . 1_456
C14 C10 C11 C12 1.9(5) . .
C9 C10 C11 C12 -176.7(3) 1_456 .
C13 N2 C12 C11 -1.2(5) . .
Ag1 N2 C12 C11 173.8(3) . .
C10 C11 C12 N2 -0.5(5) . .
C4 C3 C2 C1 130(80) . .
C7 C3 C2 C1 -50(80) . .
C3 C2 C1 C8 -3(100) . .
C2 C1 C8 C9 -96(61) . .
C1 C8 C9 C10 -58(54) . 1_654
