#------------------------------------------------------------------------------
#$Date: 2019-11-28 13:28:28 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/24/7702451.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_7702451
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         'C20 H12 N2 Ag +, P F6 -, C2 H3 N'
_chemical_formula_sum            'C22 H15 Ag F6 N3 P'
_chemical_formula_weight         574.21
_chemical_melting_point          ?
_chemical_name_common            {[Ag*PyCCPhCCPy]PF6*CH3CN}n
_chemical_name_systematic
; 
 1,4-Bis(4'-pyridylethynyl)benzenesilver(I)
 hexafluorophosphate acetonitrile solvate
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens
'aromatic geometrically placed, others from delta-F synthesis'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier methods'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.263(2)
_cell_length_b                   18.543(4)
_cell_length_c                   30.160(6)
_cell_measurement_reflns_used    13505
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.46
_cell_volume                     5177.5(19)
_computing_cell_refinement       'Stoe IPDS software'
_computing_data_collection       'Stoe IPDS software (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-97; PLATON (Spek, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Stoe IPDS area detector'
_diffrn_measurement_method       'area detector'
_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  0.049
_diffrn_reflns_av_sigmaI/netI    0.036
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            13505
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_type   nonw
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle/column
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.23
_refine_diff_density_min         -0.81
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment
'riding model for aromatic, rigid rotator for Me-group'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5723
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0577
_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)+(0.099P)²+11.519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1906
_reflns_number_gt                4492
_reflns_number_total             5723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006202m.txt
_cod_data_source_block           AGEYPY
_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 'unknown' was changed to
'?' -- the value is undefined or not given.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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        5177(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7702451
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.24647(3) 0.25815(2) 0.085638(10) 0.05260(18) Uani 1 1 d .
N1 N 0.0897(3) 0.26145(18) 0.13667(11) 0.0399(7) Uani 1 1 d .
N2 N -1.1026(3) 0.24114(17) 0.53307(11) 0.0384(7) Uani 1 1 d .
C1 C -0.3004(4) 0.2609(2) 0.26731(14) 0.0448(8) Uani 1 1 d .
C2 C -0.2169(4) 0.2617(2) 0.23832(14) 0.0421(8) Uani 1 1 d .
C3 C -0.1129(4) 0.2625(2) 0.20359(13) 0.0393(8) Uani 1 1 d .
C4 C -0.0648(4) 0.1980(2) 0.18566(13) 0.0464(8) Uani 1 1 d .
H4A H -0.0997 0.1531 0.1961 0.056 Uiso 1 1 calc R
C5 C 0.0353(4) 0.2003(2) 0.15217(13) 0.0464(8) Uani 1 1 d .
H5A H 0.0663 0.1561 0.1398 0.056 Uiso 1 1 calc R
C6 C 0.0436(4) 0.3239(2) 0.15406(13) 0.0449(8) Uani 1 1 d .
H6A H 0.0811 0.3680 0.1433 0.054 Uiso 1 1 calc R
C7 C -0.0573(4) 0.3260(2) 0.18727(13) 0.0448(8) Uani 1 1 d .
H7A H -0.0878 0.3710 0.1987 0.054 Uiso 1 1 calc R
C8 C -0.4017(4) 0.2589(2) 0.30231(13) 0.0423(8) Uani 1 1 d .
C9 C -0.4523(5) 0.1933(3) 0.31842(15) 0.0512(9) Uani 1 1 d .
H9A H -0.4188 0.1495 0.3062 0.061 Uiso 1 1 calc R
C10 C -0.5509(4) 0.1911(3) 0.35203(15) 0.0512(10) Uani 1 1 d .
H10A H -0.5835 0.1461 0.3629 0.061 Uiso 1 1 calc R
C11 C -0.6021(4) 0.2555(2) 0.36983(13) 0.0427(9) Uani 1 1 d .
C12 C -0.5494(5) 0.3212(3) 0.35435(15) 0.0523(10) Uani 1 1 d .
H12A H -0.5809 0.3651 0.3672 0.063 Uiso 1 1 calc R
C13 C -0.4513(5) 0.3231(3) 0.32033(15) 0.0524(10) Uani 1 1 d .
H13A H -0.4183 0.3680 0.3095 0.063 Uiso 1 1 calc R
C14 C -0.7065(5) 0.2539(2) 0.40372(15) 0.0454(9) Uani 1 1 d .
C15 C -0.7969(5) 0.2508(2) 0.43184(15) 0.0447(9) Uani 1 1 d .
C16 C -0.9009(4) 0.2471(2) 0.46541(13) 0.0389(8) Uani 1 1 d .
C17 C -0.9567(4) 0.1812(2) 0.47971(13) 0.0442(8) Uani 1 1 d .
H17A H -0.9269 0.1372 0.4667 0.053 Uiso 1 1 calc R
C18 C -1.0566(4) 0.1808(2) 0.51331(13) 0.0429(8) Uani 1 1 d .
H18A H -1.0938 0.1358 0.5227 0.051 Uiso 1 1 calc R
C19 C -1.0486(4) 0.3041(2) 0.51935(15) 0.0488(9) Uani 1 1 d .
H19A H -1.0785 0.3471 0.5335 0.059 Uiso 1 1 calc R
C20 C -0.9508(5) 0.3094(2) 0.48540(15) 0.0502(9) Uani 1 1 d .
H20A H -0.9185 0.3554 0.4760 0.060 Uiso 1 1 calc R
P1 P 0.26335(13) -0.00285(6) 0.42063(4) 0.0565(3) Uani 1 1 d .
F1 F 0.1886(6) 0.0585(3) 0.39142(19) 0.1344(19) Uani 1 1 d .
F2 F 0.3360(6) 0.0600(3) 0.44804(17) 0.1209(16) Uani 1 1 d .
F3 F 0.3963(5) -0.0034(2) 0.38864(17) 0.1152(16) Uani 1 1 d .
F4 F 0.1304(5) -0.0011(2) 0.45272(17) 0.1098(15) Uani 1 1 d .
F5 F 0.1896(6) -0.0655(3) 0.3929(2) 0.139(2) Uani 1 1 d .
F6 F 0.3319(6) -0.0641(3) 0.4490(2) 0.152(2) Uani 1 1 d .
C2S C 0.2453(10) -0.0300(4) 0.0621(3) 0.105(2) Uani 1 1 d U
H2SA H 0.1461 -0.0469 0.0565 0.158 Uiso 1 1 calc R
H2SB H 0.2927 -0.0602 0.0850 0.158 Uiso 1 1 calc R
H2SC H 0.2988 -0.0332 0.0347 0.158 Uiso 1 1 calc R
C1S C 0.2429(5) 0.0451(3) 0.07730(16) 0.0596(11) Uani 1 1 d U
N1S N 0.2402(5) 0.1031(3) 0.08863(18) 0.0793(15) Uani 1 1 d U
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'
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'
Ag Ag -0.8971 1.1015 '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 177.28(12) 8_655. y
C5 N1 C6 117.8(3) . ?
C5 N1 Ag1 119.9(3) . ?
C6 N1 Ag1 122.2(2) . ?
C19 N2 C18 117.4(3) . ?
C19 N2 Ag1 118.8(3) 8_356 ?
C18 N2 Ag1 123.8(2) 8_356 ?
C2 C1 C8 179.3(5) . ?
N1S C1S C2S 179.3(8) . ?
C1 C2 C3 178.9(5) . ?
C7 C3 C4 117.8(3) . ?
C7 C3 C2 122.1(3) . ?
C4 C3 C2 120.1(3) . ?
C3 C4 C5 118.9(4) . ?
N1 C5 C4 123.3(4) . ?
N1 C6 C7 122.2(4) . ?
C3 C7 C6 120.0(4) . ?
C13 C8 C9 119.3(4) . ?
C13 C8 C1 119.8(4) . ?
C9 C8 C1 120.9(4) . ?
C10 C9 C8 121.1(4) . ?
C9 C10 C11 119.7(4) . ?
C12 C11 C10 119.3(4) . ?
C12 C11 C14 120.6(4) . ?
C10 C11 C14 120.1(4) . ?
C13 C12 C11 120.7(4) . ?
C8 C13 C12 119.9(4) . ?
C15 C14 C11 178.1(5) . ?
C14 C15 C16 179.0(5) . ?
C20 C16 C17 117.4(4) . ?
C20 C16 C15 120.8(3) . ?
C17 C16 C15 121.7(3) . ?
C18 C17 C16 119.2(4) . ?
N2 C18 C17 123.1(3) . ?
N2 C19 C20 123.2(4) . ?
C16 C20 C19 119.6(4) . ?
F6 P1 F2 95.3(4) . ?
F6 P1 F5 85.1(4) . ?
F2 P1 F5 179.5(4) . ?
F6 P1 F1 178.2(3) . ?
F2 P1 F1 86.1(4) . ?
F5 P1 F1 93.5(4) . ?
F6 P1 F3 91.1(3) . ?
F2 P1 F3 89.9(3) . ?
F5 P1 F3 90.2(3) . ?
F1 P1 F3 90.0(3) . ?
F6 P1 F4 89.4(3) . ?
F2 P1 F4 89.5(3) . ?
F5 P1 F4 90.5(3) . ?
F1 P1 F4 89.5(3) . ?
F3 P1 F4 179.2(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 N1 2.152(3) . y
Ag1 N2 2.149(3) 8_655 y
N1 C5 1.332(5) . ?
N1 C6 1.347(5) . ?
N1S C1S 1.129(7) . ?
N2 C19 1.340(5) . ?
N2 C18 1.344(5) . ?
N2 Ag1 2.149(3) 8_356 ?
C1 C2 1.187(6) . ?
C1 C8 1.436(5) . ?
C1S C2S 1.466(8) . ?
C2 C3 1.447(5) . ?
C3 C7 1.383(5) . ?
C3 C4 1.392(6) . ?
C4 C5 1.395(5) . ?
C6 C7 1.393(5) . ?
C8 C13 1.394(6) . ?
C8 C9 1.396(6) . ?
C9 C10 1.388(6) . ?
C10 C11 1.399(6) . ?
C11 C12 1.399(6) . ?
C11 C14 1.431(6) . ?
C12 C13 1.394(6) . ?
C14 C15 1.213(7) . ?
C15 C16 1.423(5) . ?
C16 C20 1.389(6) . ?
C16 C17 1.401(5) . ?
C17 C18 1.395(5) . ?
C19 C20 1.393(5) . ?
P1 F6 1.546(5) . ?
P1 F2 1.568(4) . ?
P1 F5 1.575(4) . ?
P1 F1 1.584(5) . ?
P1 F3 1.590(4) . ?
P1 F4 1.592(4) . ?
