#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/26/2012610.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_2012610
loop_
_publ_author_name
'Mohamed, Ahmed A.'
'Fackler, John P. Jr'
_publ_section_title
;
 Bis(3,5-dimethylpyrazole-κN²)silver(I) nitrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m228
_journal_page_last               m229
_journal_paper_doi               10.1107/S0108270102002044
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Ag (C5 H7 N2)2] (N O3)'
_chemical_formula_moiety         'C10 H16 Ag N4 1+, N1 O3 1-'
_chemical_formula_sum            'C10 H16 Ag N5 O3'
_chemical_formula_weight         362.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.99(2)
_cell_angle_beta                 109.47(2)
_cell_angle_gamma                101.01(3)
_cell_formula_units_Z            4
_cell_length_a                   10.0300(10)
_cell_length_b                   11.3360(10)
_cell_length_c                   13.656(2)
_cell_measurement_reflns_used    4477
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.53
_cell_volume                     1431.4(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7378
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.420
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.455
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.087
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.015
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.037P)²+1.000P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                3871
_reflns_number_total             4913
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bk1637.cif
_cod_data_source_block           I
_cod_original_cell_volume        1431.4(3)
_cod_database_code               2012610
_cod_database_fobs_code          2012610
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_type_symbol
Ag1 1.13535(4) 1.11512(3) 1.37322(3) 0.04379(13) Uani d . 1 . . Ag
Ag2 0.63916(4) 0.63958(3) 0.88521(3) 0.03984(13) Uani d . 1 . . Ag
N1 1.0365(4) 1.2331(3) 1.1675(3) 0.0347(9) Uani d . 1 . . N
H1D 0.9995 1.1620 1.1360 0.042 Uiso calc R 1 . . H
N2 1.1037(4) 1.2546(3) 1.2720(3) 0.0354(9) Uani d . 1 . . N
N3 1.1544(4) 0.9791(3) 1.4786(3) 0.0360(9) Uani d . 1 . . N
N4 1.2254(4) 1.0088(3) 1.5825(3) 0.0344(9) Uani d . 1 . . N
H4A 1.2754 1.0795 1.6088 0.041 Uiso calc R 1 . . H
N5 0.6696(4) 0.8963(3) 0.8080(3) 0.0343(9) Uani d . 1 . . N
H5D 0.7234 0.9255 0.8702 0.041 Uiso calc R 1 . . H
N6 0.6055(4) 0.7774(3) 0.7813(3) 0.0344(9) Uani d . 1 . . N
N7 0.6555(4) 0.4905(3) 0.9781(3) 0.0308(8) Uani d . 1 . . N
N8 0.5927(4) 0.3762(3) 0.9345(3) 0.0321(9) Uani d . 1 . . N
H8B 0.5543 0.3570 0.8684 0.039 Uiso calc R 1 . . H
N9 0.8795(4) 0.9419(3) 1.0669(3) 0.0369(9) Uani d . 1 . . N
N10 0.4473(5) 0.2894(3) 0.6684(3) 0.0448(11) Uani d . 1 . . N
C1 0.9633(5) 1.3317(4) 1.0038(4) 0.0431(12) Uani d . 1 . . C
H1A 0.9323 1.2495 0.9740 0.065 Uiso calc R 1 . . H
H1B 1.0308 1.3750 0.9745 0.065 Uiso calc R 1 . . H
H1C 0.8810 1.3687 0.9889 0.065 Uiso calc R 1 . . H
C2 1.0339(5) 1.3344(3) 1.1184(4) 0.0345(10) Uani d . 1 . . C
C3 1.1050(5) 1.4272(4) 1.1957(4) 0.0393(12) Uani d . 1 . . C
H3A 1.1226 1.5092 1.1867 0.047 Uiso calc R 1 . . H
C4 1.1453(5) 1.3747(4) 1.2893(4) 0.0378(11) Uani d . 1 . . C
C5 1.2211(6) 1.4338(4) 1.3974(4) 0.0595(15) Uani d . 1 . . C
H5A 1.2601 1.3758 1.4429 0.089 Uiso calc R 1 . . H
H5B 1.1538 1.4649 1.4214 0.089 Uiso calc R 1 . . H
H5C 1.2982 1.4988 1.3975 0.089 Uiso calc R 1 . . H
C6 0.9983(6) 0.7969(4) 1.3669(4) 0.0533(14) Uani d . 1 . . C
H6A 0.9880 0.8529 1.3143 0.080 Uiso calc R 1 . . H
H6B 0.9047 0.7611 1.3692 0.080 Uiso calc R 1 . . H
H6C 1.0428 0.7350 1.3507 0.080 Uiso calc R 1 . . H
C7 1.0908(5) 0.8621(3) 1.4707(4) 0.0342(10) Uani d . 1 . . C
C8 1.1223(5) 0.8199(3) 1.5690(4) 0.0357(11) Uani d . 1 . . C
H8A 1.0911 0.7422 1.5845 0.043 Uiso calc R 1 . . H
C9 1.2088(5) 0.9157(3) 1.6391(3) 0.0339(10) Uani d . 1 . . C
C10 1.2773(5) 0.9259(4) 1.7547(4) 0.0475(12) Uani d . 1 . . C
H10A 1.2827 1.0058 1.7822 0.071 Uiso calc R 1 . . H
H10B 1.3730 0.9102 1.7729 0.071 Uiso calc R 1 . . H
H10C 1.2204 0.8683 1.7834 0.071 Uiso calc R 1 . . H
C11 0.4445(6) 0.6525(4) 0.6212(4) 0.0555(14) Uani d . 1 . . C
H11A 0.4780 0.5874 0.6594 0.083 Uiso calc R 1 . . H
H11B 0.4536 0.6465 0.5536 0.083 Uiso calc R 1 . . H
H11C 0.3450 0.6482 0.6134 0.083 Uiso calc R 1 . . H
C12 0.5330(5) 0.7697(4) 0.6788(4) 0.0365(11) Uani d . 1 . . C
C13 0.5519(5) 0.8837(4) 0.6418(4) 0.0429(12) Uani d . 1 . . C
H13A 0.5129 0.9026 0.5734 0.051 Uiso calc R 1 . . H
C14 0.6394(5) 0.9622(3) 0.7262(4) 0.0347(10) Uani d . 1 . . C
C15 0.6953(5) 1.0954(4) 0.7378(4) 0.0481(13) Uani d . 1 . . C
H15A 0.7970 1.1133 0.7771 0.072 Uiso calc R 1 . . H
H15B 0.6454 1.1341 0.7736 0.072 Uiso calc R 1 . . H
H15C 0.6795 1.1245 0.6701 0.072 Uiso calc R 1 . . H
C16 0.5368(5) 0.1645(3) 0.9785(4) 0.0451(13) Uani d . 1 . . C
H16A 0.4720 0.1515 0.9076 0.068 Uiso calc R 1 . . H
H16B 0.4853 0.1341 1.0238 0.068 Uiso calc R 1 . . H
H16C 0.6142 0.1230 0.9861 0.068 Uiso calc R 1 . . H
C17 0.5975(5) 0.2966(3) 1.0065(3) 0.0316(10) Uani d . 1 . . C
C18 0.6648(5) 0.3622(3) 1.1019(4) 0.0336(10) Uani d . 1 . . C
H18A 0.6837 0.3325 1.1671 0.040 Uiso calc R 1 . . H
C19 0.6992(4) 0.4824(3) 1.0811(3) 0.0307(10) Uani d . 1 . . C
C20 0.7729(5) 0.5900(4) 1.1576(4) 0.0451(12) Uani d . 1 . . C
H20A 0.7756 0.6615 1.1211 0.068 Uiso calc R 1 . . H
H20B 0.8698 0.5826 1.1964 0.068 Uiso calc R 1 . . H
H20C 0.7207 0.5951 1.2045 0.068 Uiso calc R 1 . . H
O1 0.8255(4) 0.8369(3) 1.0302(3) 0.0665(12) Uani d . 1 . . O
O2 0.9716(4) 0.9676(3) 1.1554(3) 0.0578(10) Uani d . 1 . . O
O3 0.8419(4) 1.0251(3) 1.0123(3) 0.0540(10) Uani d . 1 . . O
O4 0.4103(5) 0.2569(4) 0.5752(3) 0.0844(14) Uani d . 1 . . O
O5 0.5410(5) 0.3810(3) 0.7099(3) 0.0757(13) Uani d . 1 . . O
O6 0.3939(4) 0.2258(3) 0.7247(3) 0.0588(10) Uani d . 1 . . O
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'
Ag Ag -0.8971 1.1015 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N2 Ag1 N3 175.51(14) y
N6 Ag2 N7 174.44(12) y
C2 N1 N2 112.8(3) ?
C2 N1 H1D 123.6 ?
N2 N1 H1D 123.6 ?
C4 N2 N1 105.1(3) ?
C4 N2 Ag1 131.9(3) ?
N1 N2 Ag1 123.0(2) y
C7 N3 N4 105.0(3) ?
C7 N3 Ag1 133.9(3) ?
N4 N3 Ag1 120.3(2) y
C9 N4 N3 112.4(3) ?
C9 N4 H4A 123.8 ?
N3 N4 H4A 123.8 ?
C14 N5 N6 112.3(3) ?
C14 N5 H5D 123.9 ?
N6 N5 H5D 123.9 ?
C12 N6 N5 105.1(3) ?
C12 N6 Ag2 130.3(3) ?
N5 N6 Ag2 124.3(3) y
C19 N7 N8 105.5(3) ?
C19 N7 Ag2 132.8(3) ?
N8 N7 Ag2 120.8(3) y
C17 N8 N7 112.1(3) ?
C17 N8 H8B 124.0 ?
N7 N8 H8B 124.0 ?
O1 N9 O2 122.2(4) ?
O1 N9 O3 118.7(4) ?
O2 N9 O3 119.1(3) ?
O4 N10 O5 122.5(5) ?
O4 N10 O6 119.2(4) ?
O5 N10 O6 118.2(4) ?
C2 C1 H1A 109.5 ?
C2 C1 H1B 109.5 ?
H1A C1 H1B 109.5 ?
C2 C1 H1C 109.5 ?
H1A C1 H1C 109.5 ?
H1B C1 H1C 109.5 ?
N1 C2 C3 105.4(4) ?
N1 C2 C1 121.8(4) ?
C3 C2 C1 132.8(4) ?
C2 C3 C4 106.8(4) ?
C2 C3 H3A 126.6 ?
C4 C3 H3A 126.6 ?
N2 C4 C3 110.0(4) ?
N2 C4 C5 120.9(4) ?
C3 C4 C5 129.1(4) ?
C4 C5 H5A 109.5 ?
C4 C5 H5B 109.5 ?
H5A C5 H5B 109.5 ?
C4 C5 H5C 109.5 ?
H5A C5 H5C 109.5 ?
H5B C5 H5C 109.5 ?
C7 C6 H6A 109.5 ?
C7 C6 H6B 109.5 ?
H6A C6 H6B 109.5 ?
C7 C6 H6C 109.5 ?
H6A C6 H6C 109.5 ?
H6B C6 H6C 109.5 ?
N3 C7 C8 110.0(4) ?
N3 C7 C6 120.8(4) ?
C8 C7 C6 129.2(4) ?
C9 C8 C7 106.6(4) ?
C9 C8 H8A 126.7 ?
C7 C8 H8A 126.7 ?
N4 C9 C8 106.1(4) ?
N4 C9 C10 122.3(4) ?
C8 C9 C10 131.7(4) ?
C9 C10 H10A 109.5 ?
C9 C10 H10B 109.5 ?
H10A C10 H10B 109.5 ?
C9 C10 H10C 109.5 ?
H10A C10 H10C 109.5 ?
H10B C10 H10C 109.5 ?
C12 C11 H11A 109.5 ?
C12 C11 H11B 109.5 ?
H11A C11 H11B 109.5 ?
C12 C11 H11C 109.5 ?
H11A C11 H11C 109.5 ?
H11B C11 H11C 109.5 ?
N6 C12 C13 109.9(4) ?
N6 C12 C11 120.9(4) ?
C13 C12 C11 129.1(4) ?
C14 C13 C12 106.4(4) ?
C14 C13 H13A 126.8 ?
C12 C13 H13A 126.8 ?
N5 C14 C13 106.4(4) ?
N5 C14 C15 121.4(4) ?
C13 C14 C15 132.2(4) ?
C14 C15 H15A 109.5 ?
C14 C15 H15B 109.5 ?
H15A C15 H15B 109.5 ?
C14 C15 H15C 109.5 ?
H15A C15 H15C 109.5 ?
H15B C15 H15C 109.5 ?
C17 C16 H16A 109.5 ?
C17 C16 H16B 109.5 ?
H16A C16 H16B 109.5 ?
C17 C16 H16C 109.5 ?
H16A C16 H16C 109.5 ?
H16B C16 H16C 109.5 ?
N8 C17 C18 106.3(3) ?
N8 C17 C16 122.5(4) ?
C18 C17 C16 131.2(4) ?
C17 C18 C19 106.3(4) ?
C17 C18 H18A 126.9 ?
C19 C18 H18A 126.9 ?
N7 C19 C18 109.8(4) ?
N7 C19 C20 122.3(4) ?
C18 C19 C20 127.8(4) ?
C19 C20 H20A 109.5 ?
C19 C20 H20B 109.5 ?
H20A C20 H20B 109.5 ?
C19 C20 H20C 109.5 ?
H20A C20 H20C 109.5 ?
H20B C20 H20C 109.5 ?
N9 O2 Ag1 156.9(3) ?
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 . 2.119(3) y
Ag1 N3 . 2.120(3) y
Ag1 O2 . 3.140(3) ?
Ag1 Ag2 . 8.0395(8) ?
Ag2 N6 . 2.127(3) y
Ag2 N7 . 2.129(3) y
N1 C2 . 1.340(5) ?
N1 N2 . 1.354(5) ?
N1 H1D . 0.8600 ?
N2 C4 . 1.337(5) ?
N3 C7 . 1.342(5) ?
N3 N4 . 1.361(5) ?
N4 C9 . 1.336(5) ?
N4 H4A . 0.8600 ?
N5 C14 . 1.337(5) ?
N5 N6 . 1.364(4) ?
N5 H5D . 0.8600 ?
N6 C12 . 1.338(5) ?
N7 C19 . 1.337(5) ?
N7 N8 . 1.357(4) ?
N8 C17 . 1.343(5) ?
N8 H8B . 0.8600 ?
N9 O1 . 1.230(4) ?
N9 O2 . 1.241(4) ?
N9 O3 . 1.249(4) ?
N10 O4 . 1.230(5) ?
N10 O5 . 1.238(5) ?
N10 O6 . 1.242(5) ?
C1 C2 . 1.484(6) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 C3 . 1.379(6) ?
C3 C4 . 1.388(6) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.493(6) ?
C5 H5A . 0.9600 ?
C5 H5B . 0.9600 ?
C5 H5C . 0.9600 ?
C6 C7 . 1.498(6) ?
C6 H6A . 0.9600 ?
C6 H6B . 0.9600 ?
C6 H6C . 0.9600 ?
C7 C8 . 1.388(6) ?
C8 C9 . 1.377(6) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.489(6) ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C11 C12 . 1.489(6) ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C12 C13 . 1.398(6) ?
C13 C14 . 1.372(6) ?
C13 H13A . 0.9300 ?
C14 C15 . 1.493(5) ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
C16 C17 . 1.495(5) ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 C18 . 1.376(6) ?
C18 C19 . 1.399(5) ?
C18 H18A . 0.9300 ?
C19 C20 . 1.490(6) ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
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
N1 H1D O2 . 0.86 2.20 2.945(5) 145
N1 H1D O3 . 0.86 2.23 3.029(5) 155
N1 H1D N9 . 0.86 2.56 3.417(5) 171
N4 H4A O6 1_666 0.86 2.14 2.956(5) 159
N4 H4A O4 1_666 0.86 2.34 3.083(5) 144
N4 H4A N10 1_666 0.86 2.59 3.446(5) 171
N5 H5D O3 . 0.86 2.08 2.930(5) 170
N5 H5D O1 . 0.86 2.41 3.069(5) 134
N5 H5D N9 . 0.86 2.60 3.430(5) 162
N8 H8B O5 . 0.86 2.15 2.937(5) 153
N8 H8B O6 . 0.86 2.35 3.133(5) 151
N8 H8B N10 . 0.86 2.62 3.477(5) 177
