#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:52:13 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179428 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/25/4332534.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332534
loop_
_publ_author_name
'Cordes, David B.'
'Hanton, Lyall R.'
'Spicer, Mark D.'
_publ_section_title
;
 Helices versus Zigzag Chains:  One-Dimensional Coordination
 Polymers of AgIand Bis(4-pyridyl)amine
;
_journal_issue                   19
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7651
_journal_page_last               7664
_journal_paper_doi               10.1021/ic060487y
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C10 H9 Ag N3, F6 P, C2 H3 N'
_chemical_formula_sum            'C12 H12 Ag F6 N4 P'
_chemical_formula_weight         465.10
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.297(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9029(7)
_cell_length_b                   9.8007(9)
_cell_length_c                   20.5060(19)
_cell_measurement_reflns_used    8376
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.31
_cell_volume                     1567.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13387
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.695373
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0182P)²+3.2934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                2737
_reflns_number_total             3214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060487ysup1.cif
_cod_data_source_block           dcbap
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4332534
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.3744(3) 0.0154(3) 0.57291(13) 0.0186(5) Uani 1 1 d .
H1 H 0.3333 0.1045 0.5714 0.022 Uiso 1 1 calc R
C2 C 0.4893(3) -0.0244(3) 0.62788(13) 0.0174(5) Uani 1 1 d .
H2 H 0.5234 0.0367 0.6622 0.021 Uiso 1 1 calc R
C3 C 0.5535(3) -0.1571(3) 0.63110(12) 0.0156(5) Uani 1 1 d .
C4 C 0.5001(3) -0.2420(3) 0.57661(13) 0.0195(5) Uani 1 1 d .
H4 H 0.5436 -0.3301 0.5758 0.023 Uiso 1 1 calc R
C5 C 0.3834(3) -0.1950(3) 0.52438(12) 0.0201(6) Uani 1 1 d .
H5 H 0.3474 -0.2539 0.4893 0.024 Uiso 1 1 calc R
C6 C -0.1201(3) -0.0273(3) 0.31073(13) 0.0188(5) Uani 1 1 d .
H6 H -0.1002 -0.1203 0.3171 0.023 Uiso 1 1 calc R
C7 C 0.7809(3) -0.0149(3) 0.75225(13) 0.0176(5) Uani 1 1 d .
H7 H 0.7360 0.0487 0.7204 0.021 Uiso 1 1 calc R
C8 C 0.7493(3) -0.1544(3) 0.74160(12) 0.0169(5) Uani 1 1 d .
C9 C 0.8202(4) -0.2438(3) 0.79217(13) 0.0215(6) Uani 1 1 d .
H9 H 0.8016 -0.3372 0.7874 0.026 Uiso 1 1 calc R
C10 C -0.0831(3) 0.1934(3) 0.34856(13) 0.0210(6) Uani 1 1 d .
H10 H -0.0374 0.2547 0.3813 0.025 Uiso 1 1 calc R
C11 C 0.1805(5) 0.4466(4) 0.5940(2) 0.0502(10) Uani 1 1 d .
H11A H 0.0852 0.4750 0.6143 0.075 Uiso 1 1 calc R
H11B H 0.2243 0.5234 0.5729 0.075 Uiso 1 1 calc R
H11C H 0.2690 0.4104 0.6271 0.075 Uiso 1 1 calc R
C12 C 0.1242(4) 0.3411(3) 0.54463(16) 0.0321(7) Uani 1 1 d .
N1 N 0.3187(3) -0.0674(2) 0.52165(10) 0.0175(4) Uani 1 1 d .
N2 N 0.6609(3) -0.2128(2) 0.68477(10) 0.0195(5) Uani 1 1 d .
H2A H 0.6750 -0.2995 0.6822 0.023 Uiso 1 1 calc R
N3 N -0.0509(3) 0.0592(2) 0.35891(10) 0.0175(4) Uani 1 1 d .
N4 N 0.0818(4) 0.2578(3) 0.50693(14) 0.0401(7) Uani 1 1 d .
F11 F 0.4355(4) 0.7197(2) 0.35668(16) 0.0800(9) Uani 1 1 d .
F12 F 0.2455(4) 0.6696(3) 0.26407(11) 0.0719(8) Uani 1 1 d .
F13 F 0.1363(3) 0.5032(2) 0.32010(13) 0.0606(6) Uani 1 1 d .
F14 F 0.1557(3) 0.7223(2) 0.35957(11) 0.0608(7) Uani 1 1 d .
F15 F 0.3191(4) 0.5539(2) 0.41089(10) 0.0661(8) Uani 1 1 d .
F16 F 0.4199(3) 0.50423(17) 0.31561(10) 0.0397(4) Uani 1 1 d .
P1 P 0.28621(13) 0.61419(8) 0.33690(4) 0.0359(2) Uani 1 1 d .
Ag1 Ag 0.12429(2) -0.00345(2) 0.443644(9) 0.02076(7) 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'
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_1
_geom_angle_site_symmetry_3
N1 C1 C2 123.7(2) . .
C1 C2 C3 119.2(2) . .
N2 C3 C2 125.1(2) . .
N2 C3 C4 117.7(2) . .
C2 C3 C4 117.1(2) . .
C5 C4 C3 120.0(2) . .
N1 C5 C4 123.0(2) . .
N3 C6 C7 123.5(2) . 4_455
C6 C7 C8 119.2(2) 4_656 .
N2 C8 C7 126.0(2) . .
N2 C8 C9 116.9(2) . .
C7 C8 C9 117.0(2) . .
C10 C9 C8 120.0(2) 4_656 .
N3 C10 C9 123.3(2) . 4_455
N4 C12 C11 179.0(4) . .
C1 N1 C5 116.9(2) . .
C1 N1 Ag1 121.08(18) . .
C5 N1 Ag1 121.84(17) . .
C8 N2 C3 131.8(2) . .
C6 N3 C10 117.0(2) . .
C6 N3 Ag1 123.33(18) . .
C10 N3 Ag1 119.38(17) . .
F11 P1 F12 92.73(17) . .
F11 P1 F14 88.94(15) . .
F12 P1 F14 90.29(14) . .
F11 P1 F13 177.28(17) . .
F12 P1 F13 89.97(16) . .
F14 P1 F13 91.32(14) . .
F11 P1 F15 89.90(17) . .
F12 P1 F15 177.27(18) . .
F14 P1 F15 89.00(13) . .
F13 P1 F15 87.41(15) . .
F11 P1 F16 90.69(13) . .
F12 P1 F16 90.90(13) . .
F14 P1 F16 178.77(12) . .
F13 P1 F16 89.00(11) . .
F15 P1 F16 89.83(12) . .
N1 Ag1 N3 174.03(9) . .
N1 Ag1 Ag1 85.28(6) . 3_556
N3 Ag1 Ag1 100.69(6) . 3_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.345(3) .
C1 C2 1.385(3) .
C2 C3 1.394(4) .
C3 N2 1.388(3) .
C3 C4 1.403(3) .
C4 C5 1.375(4) .
C5 N1 1.349(4) .
C6 N3 1.349(3) .
C6 C7 1.385(3) 4_455
C7 C6 1.385(3) 4_656
C7 C8 1.402(4) .
C8 N2 1.382(3) .
C8 C9 1.403(3) .
C9 C10 1.371(4) 4_656
C10 N3 1.350(4) .
C10 C9 1.371(4) 4_455
C11 C12 1.464(5) .
C12 N4 1.137(4) .
N1 Ag1 2.125(2) .
N3 Ag1 2.130(2) .
F11 P1 1.572(2) .
F12 P1 1.573(2) .
F13 P1 1.604(2) .
F14 P1 1.599(2) .
F15 P1 1.610(2) .
F16 P1 1.618(2) .
Ag1 Ag1 3.2669(5) 3_556
