#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/73/2017348.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_2017348
loop_
_publ_author_name
'Niu, Cao-Yuan'
'Ning, Ai-Min'
'Meng, Lei'
'Kou, Chun-Hong'
'He, Yong'
_publ_section_title
;
 A stair-like two-dimensional silver(I) coordination polymer of
 N'-(3-cyanobenzylidene)nicotinohydrazide
;
_journal_coeditor_code           MX3016
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m407
_journal_page_last               m410
_journal_paper_doi               10.1107/S0108270109036506
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ag (C14 H10 N4 O)] (As F6)'
_chemical_formula_moiety         'C14 H10 Ag N4 O + , As F6 -'
_chemical_formula_sum            'C14 H10 Ag As F6 N4 O'
_chemical_formula_weight         547.05
_chemical_name_systematic
;
Poly[[[μ₃-N'-(3-cyanobenzylidene)nicotinohydrazide]silver(I)]
hexafluoroarsenate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.3160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7022(10)
_cell_length_b                   10.6710(8)
_cell_length_c                   13.5477(11)
_cell_measurement_reflns_used    4687
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.48
_cell_volume                     1743.3(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2005)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11028
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    3.113
_exptl_absorpt_correction_T_max  0.5748
_exptl_absorpt_correction_T_min  0.4655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.639
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0303
_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)+(0.0441P)²+1.0766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                3330
_reflns_number_total             3988
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            mx3016.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2017348
_cod_database_fobs_code          2017348
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag1 0.46567(2) 0.42080(2) 0.720067(18) 0.04525(9) Uani d . 1 . .
N N1 0.7892(2) 0.1581(2) 1.17785(19) 0.0395(5) Uani d . 1 . .
N N2 0.5757(2) 0.1867(2) 0.87079(18) 0.0422(6) Uani d . 1 . .
H H14 0.6006 0.1125 0.8959 0.051 Uiso calc R 1 . .
N N3 0.5292(2) 0.2041(2) 0.76497(18) 0.0367(5) Uani d . 1 . .
N N4 0.4610(2) 0.4308(3) 0.3436(2) 0.0505(7) Uani d . 1 . .
O O1 0.5429(2) 0.3875(2) 0.90517(17) 0.0480(5) Uani d . 1 . .
C C1 0.7640(3) 0.2276(3) 1.2496(2) 0.0503(8) Uani d . 1 . .
H H1 0.8045 0.2146 1.3208 0.060 Uiso calc R 1 . .
C C2 0.6818(3) 0.3172(4) 1.2241(3) 0.0627(11) Uani d . 1 . .
H H2 0.6665 0.3655 1.2770 0.075 Uiso calc R 1 . .
C C3 0.6220(3) 0.3361(4) 1.1211(3) 0.0525(8) Uani d . 1 . .
H H3 0.5661 0.3987 1.1018 0.063 Uiso calc R 1 . .
C C4 0.6446(2) 0.2623(3) 1.0467(2) 0.0361(6) Uani d . 1 . .
C C5 0.7289(2) 0.1747(3) 1.0786(2) 0.0358(6) Uani d . 1 . .
H H5 0.7447 0.1241 1.0273 0.043 Uiso calc R 1 . .
C C6 0.5827(2) 0.2850(3) 0.9353(2) 0.0368(6) Uani d . 1 . .
C C7 0.5010(3) 0.1073(3) 0.7080(2) 0.0412(7) Uani d . 1 . .
H H7 0.5134 0.0261 0.7383 0.049 Uiso calc R 1 . .
C C8 0.4497(2) 0.1209(3) 0.5957(2) 0.0352(6) Uani d . 1 . .
C C9 0.3725(3) 0.0322(3) 0.5413(2) 0.0403(6) Uani d . 1 . .
H H9 0.3593 -0.0403 0.5764 0.048 Uiso calc R 1 . .
C C10 0.3153(3) 0.0483(3) 0.4373(2) 0.0421(7) Uani d . 1 . .
H H10 0.2619 -0.0120 0.4017 0.051 Uiso calc R 1 . .
C C11 0.3354(3) 0.1520(3) 0.3844(2) 0.0410(7) Uani d . 1 . .
H H11 0.2951 0.1642 0.3130 0.049 Uiso calc R 1 . .
C C12 0.4159(2) 0.2382(3) 0.4378(2) 0.0355(6) Uani d . 1 . .
C C13 0.4730(2) 0.2234(3) 0.5425(2) 0.0351(6) Uani d . 1 . .
H H13 0.5276 0.2827 0.5778 0.042 Uiso calc R 1 . .
C C14 0.4402(3) 0.3460(3) 0.3840(2) 0.0418(7) Uani d . 1 . .
As As1 0.68466(3) 0.82580(3) 0.92847(3) 0.04731(11) Uani d . 1 . .
F F1 0.6108(3) 0.9114(3) 0.9890(3) 0.1103(11) Uani d . 1 . .
F F2 0.7995(3) 0.8381(5) 1.0311(2) 0.1263(14) Uani d . 1 . .
F F3 0.6474(3) 0.6924(2) 0.9767(2) 0.0920(8) Uani d . 1 . .
F F4 0.5701(2) 0.8156(3) 0.8211(2) 0.0855(8) Uani d . 1 . .
F F5 0.7177(2) 0.9631(2) 0.8776(2) 0.0816(7) Uani d . 1 . .
F F6 0.7572(2) 0.7454(2) 0.8622(2) 0.0771(7) 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 0.0000 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'
O O 0.0106 0.0060 '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'
As As 0.0499 2.0058 '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
_geom_angle_publ_flag
N4 Ag1 N1 3_666 4_565 133.08(10) y
N4 Ag1 O1 3_666 . 116.06(10) y
N1 Ag1 O1 4_565 . 104.56(9) y
N4 Ag1 N3 3_666 . 129.89(10) y
N1 Ag1 N3 4_565 . 86.31(9) y
O1 Ag1 N3 . . 67.08(7) y
C5 N1 C1 . . 117.8(3) ?
C5 N1 Ag1 . 4_666 120.4(2) ?
C1 N1 Ag1 . 4_666 117.4(2) ?
C6 N2 N3 . . 119.2(2) ?
C6 N2 H14 . . 120.4 ?
N3 N2 H14 . . 120.4 ?
C7 N3 N2 . . 117.9(2) ?
C7 N3 Ag1 . . 127.25(19) ?
N2 N3 Ag1 . . 112.50(17) ?
C14 N4 Ag1 . 3_666 168.5(3) ?
C6 O1 Ag1 . . 118.00(19) ?
N1 C1 C2 . . 122.5(3) ?
N1 C1 H1 . . 118.7 ?
C2 C1 H1 . . 118.7 ?
C3 C2 C1 . . 119.2(3) ?
C3 C2 H2 . . 120.4 ?
C1 C2 H2 . . 120.4 ?
C2 C3 C4 . . 118.8(3) ?
C2 C3 H3 . . 120.6 ?
C4 C3 H3 . . 120.6 ?
C3 C4 C5 . . 118.4(3) ?
C3 C4 C6 . . 119.0(3) ?
C5 C4 C6 . . 122.5(3) ?
N1 C5 C4 . . 123.2(3) ?
N1 C5 H5 . . 118.4 ?
C4 C5 H5 . . 118.4 ?
O1 C6 N2 . . 123.0(3) ?
O1 C6 C4 . . 121.1(3) ?
N2 C6 C4 . . 115.9(2) ?
N3 C7 C8 . . 119.9(3) ?
N3 C7 H7 . . 120.0 ?
C8 C7 H7 . . 120.0 ?
C13 C8 C9 . . 119.2(3) ?
C13 C8 C7 . . 121.3(3) ?
C9 C8 C7 . . 119.4(3) ?
C10 C9 C8 . . 120.8(3) ?
C10 C9 H9 . . 119.6 ?
C8 C9 H9 . . 119.6 ?
C9 C10 C11 . . 120.4(3) ?
C9 C10 H10 . . 119.8 ?
C11 C10 H10 . . 119.8 ?
C10 C11 C12 . . 118.8(3) ?
C10 C11 H11 . . 120.6 ?
C12 C11 H11 . . 120.6 ?
C13 C12 C11 . . 121.2(3) ?
C13 C12 C14 . . 118.8(3) ?
C11 C12 C14 . . 120.0(3) ?
C12 C13 C8 . . 119.5(3) ?
C12 C13 H13 . . 120.2 ?
C8 C13 H13 . . 120.2 ?
N4 C14 C12 . . 178.6(4) ?
F2 As1 F3 . . 91.25(19) ?
F2 As1 F1 . . 91.49(19) ?
F3 As1 F1 . . 90.14(16) ?
F2 As1 F6 . . 90.17(17) ?
F3 As1 F6 . . 92.47(14) ?
F1 As1 F6 . . 176.88(15) ?
F2 As1 F4 . . 177.93(17) ?
F3 As1 F4 . . 90.50(14) ?
F1 As1 F4 . . 89.62(17) ?
F6 As1 F4 . . 88.64(15) ?
F2 As1 F5 . . 90.40(19) ?
F3 As1 F5 . . 177.99(14) ?
F1 As1 F5 . . 88.68(14) ?
F6 As1 F5 . . 88.67(12) ?
F4 As1 F5 . . 87.87(14) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 N4 3_666 2.151(3) y
Ag1 N1 4_565 2.293(2) y
Ag1 O1 . 2.415(2) y
Ag1 N3 . 2.462(2) y
N1 C5 . 1.334(4) ?
N1 C1 . 1.339(4) ?
N1 Ag1 4_666 2.293(2) ?
N2 C6 . 1.350(4) ?
N2 N3 . 1.381(3) ?
N2 H14 . 0.8800 ?
N3 C7 . 1.272(4) ?
N4 C14 . 1.131(4) ?
N4 Ag1 3_666 2.151(3) ?
O1 C6 . 1.220(3) ?
C1 C2 . 1.378(5) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.378(5) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.379(4) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.384(4) ?
C4 C6 . 1.486(4) ?
C5 H5 . 0.9500 ?
C7 C8 . 1.462(4) ?
C7 H7 . 0.9500 ?
C8 C13 . 1.391(4) ?
C8 C9 . 1.395(4) ?
C9 C10 . 1.378(4) ?
C9 H9 . 0.9500 ?
C10 C11 . 1.384(4) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.397(4) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.384(4) ?
C12 C14 . 1.446(4) ?
C13 H13 . 0.9500 ?
As1 F2 . 1.674(3) ?
As1 F3 . 1.694(3) ?
As1 F1 . 1.694(3) ?
As1 F6 . 1.707(2) ?
As1 F4 . 1.708(2) ?
As1 F5 . 1.726(2) ?
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
N2 H14 F5 1_545 0.88 2.25 2.975(4) 139.9
N2 H14 F1 1_545 0.88 2.47 3.308(4) 158.9
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 N2 N3 C7 . . . . -164.8(3) ?
C6 N2 N3 Ag1 . . . . -0.8(3) ?
N4 Ag1 N3 C7 3_666 . . . -93.8(3) ?
N1 Ag1 N3 C7 4_565 . . . 53.1(3) ?
O1 Ag1 N3 C7 . . . . 160.6(3) ?
N4 Ag1 N3 N2 3_666 . . . 104.0(2) ?
N1 Ag1 N3 N2 4_565 . . . -109.0(2) ?
O1 Ag1 N3 N2 . . . . -1.54(18) ?
N4 Ag1 O1 C6 3_666 . . . -120.4(2) ?
N1 Ag1 O1 C6 4_565 . . . 83.7(2) ?
N3 Ag1 O1 C6 . . . . 4.2(2) ?
C5 N1 C1 C2 . . . . -2.2(5) ?
Ag1 N1 C1 C2 4_666 . . . 154.4(3) ?
N1 C1 C2 C3 . . . . 0.5(6) ?
C1 C2 C3 C4 . . . . 1.5(6) ?
C2 C3 C4 C5 . . . . -1.8(5) ?
C2 C3 C4 C6 . . . . -178.1(3) ?
C1 N1 C5 C4 . . . . 1.9(5) ?
Ag1 N1 C5 C4 4_666 . . . -154.0(2) ?
C3 C4 C5 N1 . . . . 0.1(5) ?
C6 C4 C5 N1 . . . . 176.3(3) ?
Ag1 O1 C6 N2 . . . . -6.7(4) ?
Ag1 O1 C6 C4 . . . . 172.0(2) ?
N3 N2 C6 O1 . . . . 5.1(5) ?
N3 N2 C6 C4 . . . . -173.6(3) ?
C3 C4 C6 O1 . . . . 25.3(5) ?
C5 C4 C6 O1 . . . . -150.9(3) ?
C3 C4 C6 N2 . . . . -155.9(3) ?
C5 C4 C6 N2 . . . . 27.9(4) ?
N2 N3 C7 C8 . . . . 179.0(3) ?
Ag1 N3 C7 C8 . . . . 17.7(4) ?
N3 C7 C8 C13 . . . . 29.0(5) ?
N3 C7 C8 C9 . . . . -148.5(3) ?
C13 C8 C9 C10 . . . . -3.4(4) ?
C7 C8 C9 C10 . . . . 174.1(3) ?
C8 C9 C10 C11 . . . . 1.4(5) ?
C9 C10 C11 C12 . . . . 1.2(5) ?
C10 C11 C12 C13 . . . . -1.8(5) ?
C10 C11 C12 C14 . . . . 178.7(3) ?
C11 C12 C13 C8 . . . . -0.2(4) ?
C14 C12 C13 C8 . . . . 179.3(3) ?
C9 C8 C13 C12 . . . . 2.8(4) ?
C7 C8 C13 C12 . . . . -174.7(3) ?
