#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:04:14 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179774 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/70/7007054.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_7007054
loop_
_publ_author_name
'Abu-Youssef, Morsy A M'
'Langer, Vratislav'
'Ohrström, Lars'
_publ_section_title
;
 Synthesis, a case of isostructural packing, and antimicrobial activity
 of silver(I)quinoxaline nitrate, silver(I)(2,5-dimethylpyrazine)
 nitrate and two related silver aminopyridine compounds.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2542
_journal_page_last               2550
_journal_paper_doi               10.1039/b516723j
_journal_year                    2006
_chemical_formula_sum            'C8 H6 Ag N3 O3'
_chemical_formula_weight         300.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1400(2)
_cell_length_b                   7.30990(10)
_cell_length_c                   13.0487(3)
_cell_measurement_temperature    173(2)
_cell_volume                     871.82(3)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0550
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8503
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    2.300
_exptl_absorpt_correction_T_max  0.8374
_exptl_absorpt_correction_T_min  0.2883
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.286
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0071(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0233
_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)+(0.0428P)²+0.5179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0653
_reflns_number_gt                745
_reflns_number_total             878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b516723j.txt
_cod_data_source_block           m3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7007054
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.70679(4) 0.2500 0.34050(3) 0.02538(18) Uani 1 2 d S . .
N1 N 0.6948(3) -0.0572(4) 0.3629(2) 0.0196(6) Uani 1 1 d . . .
C2 C 0.8158(3) -0.1529(5) 0.3577(2) 0.0215(7) Uani 1 1 d . . .
H2 H 0.9066 -0.0902 0.3538 0.033(11) Uiso 1 1 calc R . .
C3 C 0.5660(3) -0.1525(4) 0.3733(2) 0.0189(7) Uani 1 1 d . . .
C4 C 0.4330(3) -0.0588(4) 0.3861(2) 0.0225(7) Uani 1 1 d . . .
H4 H 0.4312 0.0711 0.3838 0.012(8) Uiso 1 1 calc R . .
C5 C 0.3059(3) -0.1540(5) 0.4020(3) 0.0238(7) Uani 1 1 d . . .
H5 H 0.2171 -0.0895 0.4131 0.038(11) Uiso 1 1 calc R . .
N1N N 1.0510(4) 0.2500 0.3758(3) 0.0245(9) Uani 1 2 d S . .
O1 O 0.9819(4) 0.2500 0.4583(3) 0.0491(11) Uani 1 2 d S . .
O2 O 1.1867(4) 0.2500 0.3740(3) 0.0385(9) Uani 1 2 d S . .
O3 O 0.9807(4) 0.2500 0.2931(3) 0.0355(8) Uani 1 2 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0220(2) 0.0164(2) 0.0377(3) 0.000 -0.00084(15) 0.000
N1 0.0218(14) 0.0154(13) 0.0217(13) -0.0016(10) -0.0003(10) -0.0024(11)
C2 0.0213(15) 0.0184(18) 0.0247(16) 0.0001(13) -0.0006(12) -0.0017(14)
C3 0.0217(16) 0.0196(17) 0.0155(14) 0.0004(12) -0.0006(11) 0.0004(13)
C4 0.0275(17) 0.0189(17) 0.0210(16) 0.0013(13) 0.0008(13) 0.0027(13)
C5 0.0213(16) 0.0257(17) 0.0245(17) -0.0021(14) 0.0019(13) 0.0023(14)
N1N 0.021(2) 0.015(2) 0.037(2) 0.000 -0.0012(18) 0.000
O1 0.035(2) 0.084(3) 0.029(2) 0.000 0.0027(17) 0.000
O2 0.0167(17) 0.032(2) 0.067(3) 0.000 0.0000(16) 0.000
O3 0.0274(18) 0.055(2) 0.0238(18) 0.000 0.0030(15) 0.000
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'
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
_geom_angle_publ_flag
N1 Ag1 N1 164.19(13) . 7_565 ?
N1 Ag1 O3 94.46(6) . . ?
N1 Ag1 O3 94.46(6) 7_565 . ?
C2 N1 C3 117.2(3) . . ?
C2 N1 Ag1 118.8(2) . . ?
C3 N1 Ag1 123.8(2) . . ?
N1 C2 C2 122.27(19) . 7 ?
N1 C2 H2 118.9 . . ?
C2 C2 H2 118.9 7 . ?
N1 C3 C4 120.4(3) . . ?
N1 C3 C3 120.46(17) . 7 ?
C4 C3 C3 119.18(18) . 7 ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C5 120.53(19) . 7 ?
C4 C5 H5 119.7 . . ?
C5 C5 H5 119.7 7 . ?
O1 N1N O2 121.5(4) . . ?
O1 N1N O3 118.9(4) . . ?
O2 N1N O3 119.7(4) . . ?
N1N O3 Ag1 106.9(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 2.267(3) . ?
Ag1 N1 2.267(3) 7_565 ?
Ag1 O3 2.579(3) . ?
N1 C2 1.310(4) . ?
N1 C3 1.375(4) . ?
C2 C2 1.419(7) 7 ?
C2 H2 0.9500 . ?
C3 C4 1.406(4) . ?
C3 C3 1.425(6) 7 ?
C4 C5 1.370(4) . ?
C4 H4 0.9500 . ?
C5 C5 1.404(7) 7 ?
C5 H5 0.9500 . ?
N1N O1 1.248(5) . ?
N1N O2 1.241(5) . ?
N1N O3 1.257(5) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4 O2 0.95 2.59 3.192(4) 121.4 1_455
C5 H5 O2 0.95 2.55 3.169(4) 123.1 1_455
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ag1 N1 C2 -118.3(4) 7_565 . . . ?
O3 Ag1 N1 C2 6.0(2) . . . . ?
N1 Ag1 N1 C3 67.3(6) 7_565 . . . ?
O3 Ag1 N1 C3 -168.4(2) . . . . ?
C3 N1 C2 C2 3.0(3) . . . 7 ?
Ag1 N1 C2 C2 -171.77(7) . . . 7 ?
C2 N1 C3 C4 175.8(3) . . . . ?
Ag1 N1 C3 C4 -9.7(4) . . . . ?
C2 N1 C3 C3 -2.9(3) . . . 7 ?
Ag1 N1 C3 C3 171.54(9) . . . 7 ?
N1 C3 C4 C5 -176.5(3) . . . . ?
C3 C3 C4 C5 2.3(4) 7 . . . ?
C3 C4 C5 C5 -2.3(4) . . . 7 ?
O1 N1N O3 Ag1 0.0 . . . . ?
O2 N1N O3 Ag1 180.0 . . . . ?
N1 Ag1 O3 N1N -83.47(7) . . . . ?
N1 Ag1 O3 N1N 83.47(7) 7_565 . . . ?
