#------------------------------------------------------------------------------
#$Date: 2017-03-22 09:06:59 +0200 (Wed, 22 Mar 2017) $
#$Revision: 194412 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/20/2242091.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_2242091
loop_
_publ_author_name
'Cati, Dilovan S.'
'Stoeckli-Evans, Helen'
_publ_section_title
;
 The silver(I) nitrate complex of the ligand
 N-(pyridin-2-ylmethyl)pyrazine-2-carboxamide: a metal--organic
 framework (MOF) structure
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              535
_journal_page_last               538
_journal_paper_doi               10.1107/S2056989017003930
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Ag (C11 H10 N4 O) (N O3)]'
_chemical_formula_moiety         'C11 H10 Ag N5 O4'
_chemical_formula_sum            'C11 H10 Ag N5 O4'
_chemical_formula_weight         384.11
_chemical_name_systematic
;
Poly[μ-nitrato-[μ-N-(pyridin-2-ylmethyl-κN)pyrazine-2-\
carboxamide-κN⁴]silver(I)]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.522(3)
_cell_length_b                   8.9559(18)
_cell_length_c                   8.9860(13)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      13.40
_cell_measurement_theta_min      10.00
_cell_volume                     1410.1(4)
_computing_cell_refinement
;
STADI4 (Stoe & Cie, 1997)
;
_computing_data_collection
;
STADI4 (Stoe & Cie, 1997)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 1997)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae et al.,  2008)
;
_computing_publication_material
;
SHELXL2014/6 (Sheldrick, 2015), PLATON (Spek, 2009)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014/6 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'STOE--Siemens AED2 four-circle'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3655
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.489
_diffrn_reflns_theta_min         2.325
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.453
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.9099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(MULABS; Spek, 2009)
;
_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       plate
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.61
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.036
_refine_diff_density_min         -1.561
_refine_ls_abs_structure_details
;
Flack x determined using 1006 quotients
[(I⁺)-(I⁻)]/[(I⁺)+(I⁻)]
(Parsons et al.,  2013)
;
_refine_ls_abs_structure_Flack   -0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2628
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0872P)²+0.8890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                2384
_reflns_number_total             2628
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zl2699sup1.cif
_cod_data_source_block           I
_cod_database_code               2242091
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'
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 0.05137(3) 0.36456(6) 0.69187(15) 0.0402(3) Uani d 1
N N1 0.3810(5) -0.0242(8) 0.9863(8) 0.0371(16) Uani d 1
N N2 0.4836(4) -0.1928(9) 0.8154(8) 0.0338(15) Uani d 1
N N3 0.2698(5) 0.1329(10) 0.8498(9) 0.048(2) Uani d 1
H H3N 0.279(8) 0.131(14) 0.945(5) 0.08(5) Uiso d 1
N N4 0.1730(4) 0.4408(9) 0.6583(9) 0.045(2) Uani d 1
O O1 0.3124(5) 0.0642(12) 0.6234(8) 0.048(2) Uani d 1
C C1 0.3775(5) -0.0301(10) 0.8352(9) 0.0322(17) Uani d 1
C C2 0.4271(6) -0.1143(9) 0.7518(11) 0.0336(18) Uani d 1
H H2 0.421457 -0.116833 0.647769 0.040 Uiso calc 1
C C3 0.4894(6) -0.1818(12) 0.9640(11) 0.039(2) Uani d 1
H H3 0.529260 -0.232096 1.013043 0.047 Uiso calc 1
C C4 0.4380(6) -0.0979(12) 1.0473(10) 0.038(2) Uani d 1
H H4 0.444189 -0.093686 1.151129 0.045 Uiso calc 1
C C5 0.3163(7) 0.0593(13) 0.7613(12) 0.039(3) Uani d 1
C C6 0.2071(5) 0.2203(12) 0.7917(11) 0.044(2) Uani d 1
H H6B 0.171943 0.242975 0.873408 0.053 Uiso calc 1
H H6A 0.179317 0.159729 0.718878 0.053 Uiso calc 1
C C7 0.2304(5) 0.3641(9) 0.7190(11) 0.040(3) Uani d 1
C C8 0.3053(5) 0.4149(12) 0.706(2) 0.057(3) Uani d 1
H H8 0.345961 0.359520 0.745841 0.068 Uiso calc 1
C C9 0.3187(7) 0.5463(16) 0.6332(18) 0.074(4) Uani d 1
H H9 0.368904 0.582281 0.625229 0.088 Uiso calc 1
C C10 0.2607(11) 0.6256(14) 0.573(3) 0.086(5) Uani d 1
H H10 0.269429 0.716443 0.523371 0.103 Uiso calc 1
C C11 0.1881(7) 0.5672(14) 0.5870(18) 0.067(3) Uani d 1
H H11 0.147229 0.619736 0.543869 0.081 Uiso calc 1
N N10 -0.0058(5) 0.3498(9) 0.3740(9) 0.0390(18) Uani d 1
O O11 -0.0039(7) 0.4610(9) 0.4543(11) 0.072(3) Uani d 1
O O12 -0.0112(8) 0.3691(9) 0.2369(8) 0.074(3) Uani d 1
O O13 -0.0028(7) 0.2247(10) 0.4254(12) 0.085(4) 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'
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
N2 Ag1 N4 4_455 . 140.8(3) y
N2 Ag1 O11 4_455 . 117.1(3) y
N4 Ag1 O11 . . 98.5(3) y
N2 Ag1 O12 4_455 2_565 115.0(3) y
N4 Ag1 O12 . 2_565 89.9(4) y
O11 Ag1 O12 . 2_565 72.6(3) y
C4 N1 C1 . . 115.5(8) ?
C2 N2 C3 . . 116.2(8) ?
C2 N2 Ag1 . 4 122.7(6) ?
C3 N2 Ag1 . 4 120.2(7) ?
C5 N3 C6 . . 121.5(9) ?
C5 N3 H3N . . 118(9) ?
C6 N3 H3N . . 121(9) ?
C11 N4 C7 . . 119.2(9) ?
C11 N4 Ag1 . . 120.6(7) ?
C7 N4 Ag1 . . 120.0(6) ?
N1 C1 C2 . . 122.5(8) ?
N1 C1 C5 . . 117.0(8) ?
C2 C1 C5 . . 120.4(8) ?
N2 C2 C1 . . 121.4(9) ?
N2 C2 H2 . . 119.3 ?
C1 C2 H2 . . 119.3 ?
N2 C3 C4 . . 121.6(10) ?
N2 C3 H3 . . 119.2 ?
C4 C3 H3 . . 119.2 ?
N1 C4 C3 . . 122.5(9) ?
N1 C4 H4 . . 118.7 ?
C3 C4 H4 . . 118.7 ?
O1 C5 N3 . . 123.5(12) ?
O1 C5 C1 . . 120.1(11) ?
N3 C5 C1 . . 116.4(9) ?
N3 C6 C7 . . 114.6(8) ?
N3 C6 H6B . . 108.6 ?
C7 C6 H6B . . 108.6 ?
N3 C6 H6A . . 108.6 ?
C7 C6 H6A . . 108.6 ?
H6B C6 H6A . . 107.6 ?
N4 C7 C8 . . 120.4(9) ?
N4 C7 C6 . . 114.6(8) ?
C8 C7 C6 . . 125.0(9) ?
C9 C8 C7 . . 118.9(11) ?
C9 C8 H8 . . 120.5 ?
C7 C8 H8 . . 120.5 ?
C10 C9 C8 . . 121.0(12) ?
C10 C9 H9 . . 119.5 ?
C8 C9 H9 . . 119.5 ?
C9 C10 C11 . . 117.2(12) ?
C9 C10 H10 . . 121.4 ?
C11 C10 H10 . . 121.4 ?
N4 C11 C10 . . 123.4(12) ?
N4 C11 H11 . . 118.3 ?
C10 C11 H11 . . 118.3 ?
O13 N10 O11 . . 121.5(10) ?
O13 N10 O12 . . 120.5(9) ?
O11 N10 O12 . . 118.0(9) ?
N10 O11 Ag1 . . 103.4(6) ?
N10 O12 Ag1 . 2_564 108.1(6) ?
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 N2 4_455 2.238(7) y
Ag1 N4 . 2.259(8) y
Ag1 O11 . 2.498(9) y
Ag1 O12 2_565 2.520(9) y
Ag1 O13 . 2.864(8) y
N1 C4 . 1.317(12) ?
N1 C1 . 1.360(11) ?
N2 C2 . 1.342(12) ?
N2 C3 . 1.343(12) ?
N3 C5 . 1.316(14) ?
N3 C6 . 1.445(12) ?
N3 H3N . 0.87(3) ?
N4 C11 . 1.327(14) ?
N4 C7 . 1.334(12) ?
O1 C5 . 1.242(10) ?
C1 C2 . 1.373(13) ?
C1 C5 . 1.494(14) ?
C2 H2 . 0.9400 ?
C3 C4 . 1.392(16) ?
C3 H3 . 0.9400 ?
C4 H4 . 0.9400 ?
C6 C7 . 1.500(13) ?
C6 H6B . 0.9800 ?
C6 H6A . 0.9800 ?
C7 C8 . 1.395(14) ?
C8 C9 . 1.36(2) ?
C8 H8 . 0.9400 ?
C9 C10 . 1.35(2) ?
C9 H9 . 0.9400 ?
C10 C11 . 1.38(2) ?
C10 H10 . 0.9400 ?
C11 H11 . 0.9400 ?
N10 O13 . 1.212(12) ?
N10 O11 . 1.231(12) ?
N10 O12 . 1.248(11) ?
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
N3 H3N O1 3 0.87(3) 2.35(12) 2.914(12) 123(11)
C2 H2 O13 4 0.94 2.59 3.330(15) 136
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_4
_geom_torsion
C4 N1 C1 C2 . . 3.7(14)
C4 N1 C1 C5 . . -176.6(9)
C3 N2 C2 C1 . . -1.3(14)
Ag1 N2 C2 C1 4 . 167.9(6)
N1 C1 C2 N2 . . -1.7(14)
C5 C1 C2 N2 . . 178.5(9)
C2 N2 C3 C4 . . 2.3(15)
Ag1 N2 C3 C4 4 . -167.2(7)
C1 N1 C4 C3 . . -2.7(14)
N2 C3 C4 N1 . . -0.2(16)
C6 N3 C5 O1 . . 3(2)
C6 N3 C5 C1 . . -178.4(9)
N1 C1 C5 O1 . . 176.6(13)
C2 C1 C5 O1 . . -3.7(19)
N1 C1 C5 N3 . . -1.8(15)
C2 C1 C5 N3 . . 178.0(10)
C5 N3 C6 C7 . . -73.6(14)
C11 N4 C7 C8 . . -1.0(16)
Ag1 N4 C7 C8 . . -176.5(9)
C11 N4 C7 C6 . . -177.8(11)
Ag1 N4 C7 C6 . . 6.7(11)
N3 C6 C7 N4 . . 176.6(9)
N3 C6 C7 C8 . . -0.1(15)
N4 C7 C8 C9 . . 2(2)
C6 C7 C8 C9 . . 178.3(13)
C7 C8 C9 C10 . . -1(2)
C8 C9 C10 C11 . . 0(3)
C7 N4 C11 C10 . . -1(2)
Ag1 N4 C11 C10 . . 174.9(14)
C9 C10 C11 N4 . . 1(3)
O13 N10 O11 Ag1 . . 19.1(14)
O12 N10 O11 Ag1 . . -160.9(10)
O13 N10 O12 Ag1 . 2_564 164.7(9)
O11 N10 O12 Ag1 . 2_564 -15.2(14)

_cod_database_fobs_code 2242091
