#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:37:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179193 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/34/4313497.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_4313497
loop_
_publ_author_name
'Brendan F. Abrahams'
'Stuart R. Batten'
'Bernard F. Hoskins'
'Richard Robson'
_publ_contact_author
;
    Dr. S.R. Batten
    School of Chemistry
    Monash University 3800
    AUSTRALIA
;
_publ_contact_author_email       ' stuart.batten@sci.monash.edu.au '
_publ_contact_author_fax         ' +61 3 9905 4597 '
_publ_contact_author_phone       ' +61 3 9905 4606 '
_publ_section_title
;
 AgC(CN)3- Based Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2654
_journal_page_last               2664
_journal_paper_doi               10.1021/ic026189s
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C10 H12 Ag N7'
_chemical_formula_weight         338.14
_chemical_name_systematic
; 
 (hexamethylenetetramine)(tricyanomethanide)silver(I)
;
_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                   16.6204(3)
_cell_length_b                   6.5616(1)
_cell_length_c                   10.2480(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1117.61(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-III (Burnett and Johnson, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'φ and ω 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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8276
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    1.797
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+2.2863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0468
_reflns_number_gt                1047
_reflns_number_total             1079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026189ssi20030113_124126_7.cif
_cod_data_source_block           agtcmhmt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4313497
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
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 0.268272(16) 0.2500 0.33649(2) 0.01245(10) Uani 1 2 d S . .
C4 C -0.0108(2) 0.2500 0.5101(4) 0.0130(7) Uani 1 2 d S . .
C1 C 0.0734(2) 0.2500 0.4944(3) 0.0133(7) Uani 1 2 d S . .
N1 N 0.14196(19) 0.2500 0.4787(3) 0.0203(7) Uani 1 2 d S . .
C2 C -0.0604(2) 0.2500 0.3983(4) 0.0152(8) Uani 1 2 d S . .
N2 N -0.1014(2) 0.2500 0.3073(3) 0.0246(8) Uani 1 2 d S . .
C3 C -0.0457(2) 0.2500 0.6352(4) 0.0151(8) Uani 1 2 d S . .
N3 N -0.0755(2) 0.2500 0.7368(3) 0.0230(7) Uani 1 2 d S . .
N11 N 0.19420(17) 0.2500 0.1397(3) 0.0097(6) Uani 1 2 d S . .
C12 C 0.1047(2) 0.2500 0.1457(3) 0.0117(7) Uani 1 2 d S . .
H12A H 0.0862 0.1280 0.1939 0.014 Uiso 0.50 1 calc PR . .
H12B H 0.0862 0.3720 0.1939 0.014 Uiso 0.50 1 calc PR . .
N13 N 0.06904(17) 0.2500 0.0149(3) 0.0109(6) Uani 1 2 d S . .
C14 C 0.09654(14) 0.0681(4) -0.0555(2) 0.0117(5) Uani 1 1 d . . .
H14A H 0.0724 0.0668 -0.1438 0.014 Uiso 1 1 calc R . .
H14B H 0.0779 -0.0553 -0.0088 0.014 Uiso 1 1 calc R . .
N15 N 0.18590(11) 0.0624(3) -0.06730(19) 0.0095(4) Uani 1 1 d . . .
C16 C 0.21976(14) 0.0669(4) 0.0663(2) 0.0099(5) Uani 1 1 d . . .
H16A H 0.2022 -0.0565 0.1140 0.012 Uiso 1 1 calc R . .
H16B H 0.2792 0.0644 0.0610 0.012 Uiso 1 1 calc R . .
C17 C 0.2116(2) 0.2500 -0.1359(3) 0.0100(7) Uani 1 2 d S . .
H17A H 0.2709 0.2500 -0.1441 0.012 Uiso 1 2 calc SR . .
H17B H 0.1886 0.2500 -0.2250 0.012 Uiso 1 2 calc SR . .
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 0.01778(16) 0.01031(15) 0.00926(15) 0.000 -0.00252(10) 0.000
C4 0.0137(17) 0.0106(18) 0.0146(18) 0.000 -0.0018(14) 0.000
C1 0.018(2) 0.0083(17) 0.0133(17) 0.000 0.0005(15) 0.000
N1 0.0153(17) 0.0236(18) 0.0219(17) 0.000 -0.0001(13) 0.000
C2 0.0154(18) 0.0125(18) 0.0178(19) 0.000 0.0032(16) 0.000
N2 0.0156(16) 0.038(2) 0.0200(18) 0.000 0.0022(14) 0.000
C3 0.0122(17) 0.0083(17) 0.025(2) 0.000 -0.0056(15) 0.000
N3 0.0261(18) 0.0214(18) 0.0215(19) 0.000 0.0027(15) 0.000
N11 0.0144(14) 0.0089(14) 0.0059(13) 0.000 0.0005(11) 0.000
C12 0.0146(17) 0.0114(17) 0.0091(16) 0.000 0.0035(14) 0.000
N13 0.0098(13) 0.0104(15) 0.0123(14) 0.000 0.0021(12) 0.000
C14 0.0087(11) 0.0110(13) 0.0155(12) -0.0023(10) -0.0008(9) -0.0008(10)
N15 0.0087(9) 0.0097(10) 0.0101(9) -0.0009(8) -0.0004(8) 0.0000(8)
C16 0.0121(11) 0.0081(12) 0.0095(11) -0.0003(9) -0.0015(9) 0.0012(9)
C17 0.0090(15) 0.0099(17) 0.0111(16) 0.000 0.0017(13) 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'
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
N11 Ag1 N15 121.08(5) . 7_666 ?
N11 Ag1 N15 121.08(5) . 2 ?
N15 Ag1 N15 117.42(9) 7_666 2 ?
N11 Ag1 N1 93.37(10) . . ?
N15 Ag1 N1 91.51(6) 7_666 . ?
N15 Ag1 N1 91.51(6) 2 . ?
N11 Ag1 N2 87.17(10) . 6_656 ?
N15 Ag1 N2 88.21(6) 7_666 6_656 ?
N15 Ag1 N2 88.21(6) 2 6_656 ?
N1 Ag1 N2 179.46(10) . 6_656 ?
C3 C4 C1 120.9(3) . . ?
C3 C4 C2 119.9(3) . . ?
C1 C4 C2 119.2(3) . . ?
N1 C1 C4 178.5(4) . . ?
C1 N1 Ag1 153.3(3) . . ?
N2 C2 C4 179.6(4) . . ?
C2 N2 Ag1 160.4(3) . 6_556 ?
N3 C3 C4 178.9(4) . . ?
C16 N11 C16 108.6(3) . 8_565 ?
C16 N11 C12 107.93(17) . . ?
C16 N11 C12 107.93(17) 8_565 . ?
C16 N11 Ag1 106.52(15) . . ?
C16 N11 Ag1 106.52(15) 8_565 . ?
C12 N11 Ag1 119.0(2) . . ?
N13 C12 N11 111.5(3) . . ?
C12 N13 C14 108.89(17) . . ?
C12 N13 C14 108.89(17) . 8_565 ?
C14 N13 C14 108.8(3) . 8_565 ?
N13 C14 N15 111.7(2) . . ?
C17 N15 C16 108.2(2) . . ?
C17 N15 C14 107.7(2) . . ?
C16 N15 C14 107.65(17) . . ?
C17 N15 Ag1 115.08(14) . 2_554 ?
C16 N15 Ag1 106.06(13) . 2_554 ?
C14 N15 Ag1 111.79(14) . 2_554 ?
N11 C16 N15 112.2(2) . . ?
N15 C17 N15 112.5(3) 8_565 . ?
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 N11 2.363(3) . ?
Ag1 N15 2.3987(19) 7_666 ?
Ag1 N15 2.3987(19) 2 ?
Ag1 N1 2.556(3) . ?
Ag1 N2 2.619(3) 6_656 ?
C4 C3 1.407(5) . ?
C4 C1 1.409(5) . ?
C4 C2 1.412(5) . ?
C1 N1 1.151(5) . ?
C2 N2 1.155(5) . ?
N2 Ag1 2.619(3) 6_556 ?
C3 N3 1.153(5) . ?
N11 C16 1.479(3) . ?
N11 C16 1.479(3) 8_565 ?
N11 C12 1.489(4) . ?
C12 N13 1.465(4) . ?
N13 C14 1.468(3) . ?
N13 C14 1.468(3) 8_565 ?
C14 N15 1.491(3) . ?
N15 C17 1.480(3) . ?
N15 C16 1.481(3) . ?
N15 Ag1 2.3987(19) 2_554 ?
C17 N15 1.480(3) 8_565 ?
