#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:29:16 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180141 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/38/7103844.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_7103844
loop_
_publ_author_name
'Seeber, Georg'
'Pickering, Alexandra L.'
'Long, De-liang'
'Cronin, Leroy'
_publ_section_title
;
Controlling Dimensionality of Silver(I) Coordination Networks 
with Rigid Aliphatic Amino Ligands: From a 2D to a 3D Network 
of Unprecedented Topology Comprising Helical Channels
;
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/b305188a
_journal_year                    2003
_chemical_formula_moiety         '(C5 H13 Ag N3 +), (N O3 -)'
_chemical_formula_sum            'C5 H13 Ag N4 O3'
_chemical_formula_weight         285.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c 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            8
_cell_length_a                   12.4470(9)
_cell_length_b                   11.4650(7)
_cell_length_c                   12.4929(9)
_cell_measurement_reflns_used    7209
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.5
_cell_volume                     1782.8(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 19'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       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  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7697
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.244
_exptl_absorpt_correction_T_max  0.9357
_exptl_absorpt_correction_T_min  0.7745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.49
_refine_diff_density_rms         0.10
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1562
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0407
_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)+(0.0000P)²+11.8613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                1009
_reflns_number_total             1562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305188a.txt
_cod_data_source_block           cis-dapi-AgNO3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               7103844
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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
Ag Ag 0.12918(4) 0.41298(4) -0.24751(5) 0.03082(16) Uani 1 1 d . . .
N1 N 0.1944(4) 0.5536(4) -0.3600(4) 0.0276(13) Uani 1 1 d . . .
H1 H 0.1454 0.5629 -0.4156 0.033 Uiso 1 1 calc R . .
C1 C 0.2989(5) 0.5210(6) -0.4075(5) 0.0299(16) Uani 1 1 d . . .
H1A H 0.3242 0.5841 -0.4554 0.036 Uiso 1 1 calc R . .
H1B H 0.2906 0.4492 -0.4507 0.036 Uiso 1 1 calc R . .
C2 C 0.3807(5) 0.5006(5) -0.3195(5) 0.0238(14) Uani 1 1 d . . .
H2 H 0.3557 0.4334 -0.2749 0.029 Uiso 1 1 calc R . .
C3 C 0.3895(5) 0.6082(5) -0.2474(6) 0.0276(13) Uani 1 1 d . . .
H3A H 0.4339 0.5888 -0.1842 0.033 Uiso 1 1 calc R . .
H3B H 0.4261 0.6715 -0.2871 0.033 Uiso 1 1 calc R . .
C4 C 0.2802(5) 0.6511(5) -0.2101(5) 0.0220(15) Uani 1 1 d . . .
H4 H 0.2491 0.5928 -0.1593 0.026 Uiso 1 1 calc R . .
C5 C 0.2039(5) 0.6663(5) -0.3040(5) 0.0272(15) Uani 1 1 d . . .
H5A H 0.1325 0.6918 -0.2780 0.033 Uiso 1 1 calc R . .
H5B H 0.2319 0.7265 -0.3535 0.033 Uiso 1 1 calc R . .
N2 N 0.4882(5) 0.4721(5) -0.3625(5) 0.0298(13) Uani 1 1 d D . .
H2C H 0.480(5) 0.422(4) -0.413(4) 0.036 Uiso 1 1 d D . .
H2D H 0.510(5) 0.533(4) -0.394(5) 0.036 Uiso 1 1 d D . .
N3 N 0.2934(5) 0.7644(5) -0.1535(5) 0.0262(13) Uani 1 1 d D . .
H3C H 0.330(4) 0.748(6) -0.097(3) 0.031 Uiso 1 1 d D . .
H3D H 0.230(3) 0.788(5) -0.136(5) 0.031 Uiso 1 1 d D . .
N N 0.0175(5) 0.8069(5) -0.0507(4) 0.0286(13) Uani 1 1 d . . .
O1 O -0.0822(4) 0.8157(4) -0.0429(4) 0.0422(13) Uani 1 1 d . . .
O2 O 0.0646(4) 0.7160(4) -0.0220(5) 0.0555(17) Uani 1 1 d . . .
O3 O 0.0717(5) 0.8860(5) -0.0878(5) 0.074(2) Uani 1 1 d . . .
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
Ag 0.0297(3) 0.0164(2) 0.0464(3) -0.0025(3) -0.0022(3) -0.0015(3)
N1 0.026(3) 0.025(3) 0.032(3) -0.004(3) -0.006(3) 0.001(3)
C1 0.032(4) 0.025(4) 0.032(4) -0.003(3) -0.002(3) 0.004(3)
C2 0.022(3) 0.016(3) 0.032(3) 0.000(3) 0.002(3) -0.001(3)
C3 0.030(3) 0.023(3) 0.030(3) 0.001(4) -0.003(4) 0.005(3)
C4 0.023(4) 0.012(3) 0.031(3) 0.003(3) 0.004(3) 0.001(3)
C5 0.029(4) 0.014(3) 0.039(4) -0.004(3) 0.003(3) 0.003(3)
N2 0.031(3) 0.023(3) 0.035(3) -0.005(3) 0.005(3) -0.001(3)
N3 0.027(3) 0.015(3) 0.036(3) -0.002(3) 0.004(3) 0.000(3)
N 0.034(4) 0.028(3) 0.024(3) 0.000(3) -0.003(3) -0.006(3)
O1 0.032(3) 0.042(3) 0.052(3) 0.003(3) 0.000(3) 0.002(3)
O2 0.041(3) 0.045(4) 0.081(4) 0.034(3) -0.009(3) -0.002(3)
O3 0.061(4) 0.052(4) 0.109(5) 0.046(4) 0.034(4) 0.010(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
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'
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
N3 Ag N1 133.8(2) 7_655 . ?
N3 Ag N2 103.4(2) 7_655 6 ?
N1 Ag N2 115.15(19) . 6 ?
C5 N1 C1 110.0(5) . . ?
C5 N1 Ag 110.7(4) . . ?
C1 N1 Ag 112.4(4) . . ?
N1 C1 C2 109.8(5) . . ?
N2 C2 C1 112.2(5) . . ?
N2 C2 C3 109.1(5) . . ?
C1 C2 C3 110.5(5) . . ?
C4 C3 C2 112.2(5) . . ?
N3 C4 C5 109.6(5) . . ?
N3 C4 C3 109.2(5) . . ?
C5 C4 C3 111.1(5) . . ?
N1 C5 C4 108.4(5) . . ?
C2 N2 Ag 122.1(4) . 6_655 ?
C4 N3 Ag 117.0(4) . 7_665 ?
O3 N O1 121.2(6) . . ?
O3 N O2 118.0(6) . . ?
O1 N O2 120.8(6) . . ?
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
Ag N3 2.282(6) 7_655 ?
Ag N1 2.288(5) . ?
Ag N2 2.330(6) 6 ?
N1 C5 1.475(8) . ?
N1 C1 1.477(8) . ?
C1 C2 1.516(9) . ?
C2 N2 1.479(8) . ?
C2 C3 1.532(8) . ?
C3 C4 1.519(8) . ?
C4 N3 1.488(8) . ?
C4 C5 1.519(8) . ?
N2 Ag 2.330(6) 6_655 ?
N3 Ag 2.282(6) 7_665 ?
N O3 1.223(7) . ?
N O1 1.248(7) . ?
N O2 1.248(7) . ?
