#------------------------------------------------------------------------------
#$Date: 2016-02-21 11:56:54 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176809 $
#$URL: svn://www.crystallography.net/cod/cif/2/24/04/2240495.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2240495
loop_
_publ_author_name
'Kim, Daeyoung'
'Kang, Sung Kwon'
_publ_section_title
;
 Crystal structure of
 catena-poly[[silver(I)-{μ-2,6-bis[(1H-pyrazol-1-yl)methyl]pyridine-κ³N¹,N²:N^2'^}]
 nitrate]
;
_journal_coeditor_code           ZQ2231
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m79
_journal_page_last               m80
_journal_paper_doi               10.1107/S2056989015004120
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ag (C13 H13 N5)] N O3'
_chemical_formula_moiety         'C13 H13 Ag N5 +, N O3 -'
_chemical_formula_sum            'C13 H13 Ag N6 O3'
_chemical_formula_weight         409.16
_chemical_name_systematic
'catena-Poly[[silver(I)-{μ-2,6-bis[(1H-pyrazol-1-yl)methyl]pyridine-κ³N¹,N²:N^2'^}] nitrate]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.9100(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9604(6)
_cell_length_b                   14.3192(9)
_cell_length_c                   10.6878(7)
_cell_measurement_reflns_used    6606
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.4
_cell_volume                     1505.95(16)
_computing_cell_refinement
;
SAINT (Bruker, 2002)
;
_computing_data_collection
;
SMART (Bruker, 2002)
;
_computing_data_reduction
;
SAINT (Bruker, 2002)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12683
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.294
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2002)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0274P)²+0.6850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                3087
_reflns_number_total             3618
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            zq2231sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240495
_cod_database_fobs_code          2240495
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
Ag Ag1 0.11928(2) 0.23756(2) 0.31490(2) 0.04028(7) Uani d 1
N N1 -0.04629(18) 0.16608(14) 0.17705(18) 0.0399(4) Uani d 1
N N2 -0.17162(18) 0.15774(13) 0.20861(17) 0.0370(4) Uani d 1
N N3 0.00565(16) 0.17147(12) 0.46594(15) 0.0297(4) Uani d 1
N N4 0.30868(17) 0.12786(13) 0.70046(17) 0.0341(4) Uani d 1
N N5 0.28527(18) 0.16529(13) 0.81157(16) 0.0358(4) Uani d 1
C C1 -0.0480(2) 0.11349(17) 0.0749(2) 0.0433(5) Uani d 1
H H1 0.0253 0.106 0.0314 0.052 Uiso calc 1
C C2 -0.1733(3) 0.07115(19) 0.0413(3) 0.0516(6) Uani d 1
H H2 -0.1996 0.0308 -0.0263 0.062 Uiso calc 1
C C3 -0.2497(2) 0.10127(19) 0.1282(2) 0.0494(6) Uani d 1
H H3 -0.3397 0.0855 0.1313 0.059 Uiso calc 1
C C4 -0.2034(2) 0.20274(17) 0.3231(2) 0.0397(5) Uani d 1
H H4A -0.3006 0.1994 0.3237 0.048 Uiso calc 1
H H4B -0.1782 0.2681 0.3225 0.048 Uiso calc 1
C C5 -0.1295(2) 0.15704(15) 0.4414(2) 0.0330(5) Uani d 1
C C6 -0.1955(2) 0.10294(17) 0.5200(2) 0.0434(6) Uani d 1
H H6 -0.2892 0.0949 0.503 0.052 Uiso calc 1
C C7 -0.1202(2) 0.06098(17) 0.6244(2) 0.0446(6) Uani d 1
H H7 -0.1625 0.0235 0.6777 0.053 Uiso calc 1
C C8 0.0186(2) 0.07517(15) 0.6487(2) 0.0371(5) Uani d 1
H H8 0.071 0.0472 0.7183 0.044 Uiso calc 1
C C9 0.0783(2) 0.13177(14) 0.56789(19) 0.0302(4) Uani d 1
C C10 0.2274(2) 0.15549(16) 0.58221(19) 0.0349(5) Uani d 1
H H10A 0.2649 0.1262 0.5135 0.042 Uiso calc 1
H H10B 0.236 0.2225 0.5728 0.042 Uiso calc 1
C C11 0.4251(2) 0.07940(18) 0.7160(3) 0.0478(6) Uani d 1
H H11 0.4625 0.0485 0.653 0.057 Uiso calc 1
C C12 0.4785(3) 0.08368(19) 0.8407(3) 0.0569(7) Uani d 1
H H12 0.5584 0.056 0.8802 0.068 Uiso calc 1
C C13 0.3895(2) 0.13761(18) 0.8967(2) 0.0472(6) Uani d 1
H H13 0.4008 0.1526 0.9824 0.057 Uiso calc 1
N N6 0.3934(2) 0.12375(14) 0.2741(2) 0.0463(5) Uani d 1
O O1 0.46828(19) 0.16474(15) 0.21131(19) 0.0656(5) Uani d 1
O O2 0.2747(2) 0.10663(15) 0.2250(3) 0.0822(7) Uani d 1
O O3 0.4345(3) 0.10089(19) 0.3834(2) 0.1001(9) Uani d 1
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 0 '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'
O O 0.0106 0.006 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N5 Ag1 N1 4_565 . 139.15(7)
N5 Ag1 N3 4_565 . 137.05(6)
N1 Ag1 N3 . . 83.34(6)
C1 N1 N2 . . 105.18(18)
C1 N1 Ag1 . . 134.79(16)
N2 N1 Ag1 . . 118.94(14)
C3 N2 N1 . . 111.20(19)
C3 N2 C4 . . 128.7(2)
N1 N2 C4 . . 120.01(18)
C9 N3 C5 . . 119.42(17)
C9 N3 Ag1 . . 118.76(13)
C5 N3 Ag1 . . 120.62(13)
C11 N4 N5 . . 111.05(18)
C11 N4 C10 . . 127.36(19)
N5 N4 C10 . . 120.55(17)
C13 N5 N4 . . 105.05(18)
C13 N5 Ag1 . 4_566 134.18(16)
N4 N5 Ag1 . 4_566 120.26(13)
N1 C1 C2 . . 111.0(2)
N1 C1 H1 . . 124.5
C2 C1 H1 . . 124.5
C3 C2 C1 . . 105.2(2)
C3 C2 H2 . . 127.4
C1 C2 H2 . . 127.4
N2 C3 C2 . . 107.4(2)
N2 C3 H3 . . 126.3
C2 C3 H3 . . 126.3
N2 C4 C5 . . 111.67(18)
N2 C4 H4A . . 109.3
C5 C4 H4A . . 109.3
N2 C4 H4B . . 109.3
C5 C4 H4B . . 109.3
H4A C4 H4B . . 107.9
N3 C5 C6 . . 121.5(2)
N3 C5 C4 . . 116.07(18)
C6 C5 C4 . . 122.41(19)
C7 C6 C5 . . 119.0(2)
C7 C6 H6 . . 120.5
C5 C6 H6 . . 120.5
C6 C7 C8 . . 119.4(2)
C6 C7 H7 . . 120.3
C8 C7 H7 . . 120.3
C7 C8 C9 . . 118.8(2)
C7 C8 H8 . . 120.6
C9 C8 H8 . . 120.6
N3 C9 C8 . . 121.82(19)
N3 C9 C10 . . 112.75(18)
C8 C9 C10 . . 125.43(19)
N4 C10 C9 . . 115.87(18)
N4 C10 H10A . . 108.3
C9 C10 H10A . . 108.3
N4 C10 H10B . . 108.3
C9 C10 H10B . . 108.3
H10A C10 H10B . . 107.4
N4 C11 C12 . . 107.3(2)
N4 C11 H11 . . 126.3
C12 C11 H11 . . 126.3
C11 C12 C13 . . 105.7(2)
C11 C12 H12 . . 127.1
C13 C12 H12 . . 127.1
N5 C13 C12 . . 110.8(2)
N5 C13 H13 . . 124.6
C12 C13 H13 . . 124.6
O3 N6 O1 . . 120.6(3)
O3 N6 O2 . . 120.5(3)
O1 N6 O2 . . 118.9(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ag1 N5 4_565 2.1652(17)
Ag1 N1 . 2.2772(19)
Ag1 N3 . 2.3126(16)
N1 C1 . 1.325(3)
N1 N2 . 1.348(3)
N2 C3 . 1.338(3)
N2 C4 . 1.461(3)
N3 C9 . 1.338(3)
N3 C5 . 1.347(2)
N4 C11 . 1.340(3)
N4 N5 . 1.356(2)
N4 C10 . 1.446(3)
N5 C13 . 1.331(3)
N5 Ag1 4_566 2.1652(17)
C1 C2 . 1.384(3)
C1 H1 . 0.93
C2 C3 . 1.359(4)
C2 H2 . 0.93
C3 H3 . 0.93
C4 C5 . 1.510(3)
C4 H4A . 0.97
C4 H4B . 0.97
C5 C6 . 1.382(3)
C6 C7 . 1.381(3)
C6 H6 . 0.93
C7 C8 . 1.382(3)
C7 H7 . 0.93
C8 C9 . 1.384(3)
C8 H8 . 0.93
C9 C10 . 1.508(3)
C10 H10A . 0.97
C10 H10B . 0.97
C11 C12 . 1.358(4)
C11 H11 . 0.93
C12 C13 . 1.380(4)
C12 H12 . 0.93
C13 H13 . 0.93
N6 O3 . 1.222(3)
N6 O1 . 1.227(3)
N6 O2 . 1.241(3)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C3 H3 O1 1_455 0.93 2.49 3.206(3) 134
C4 H4A O1 1_455 0.97 2.48 3.347(3) 149
C10 H10A O3 . 0.97 2.38 3.277(3) 154
C11 H11 O3 3_656 0.93 2.43 3.195(3) 140
C13 H13 O1 1_556 0.93 2.44 3.355(3) 167
