#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:39:21 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179487 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/84/4338494.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_4338494
loop_
_publ_author_name
'Wu, Jing-Yun'
'Liu, Yu-Chiao'
'Chao, Tzu-Ching'
_publ_section_title
;
 From 1D Helix to 0D Loop: Nitrite Anion Induced Structural Transformation
 Associated with Unexpected N-Nitrosation of Amine Ligand.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5581
_journal_page_last               5588
_journal_paper_doi               10.1021/ic500306y
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C12 H16 Ag N5 O7'
_chemical_formula_weight         450.17
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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            16
_cell_length_a                   15.9325(6)
_cell_length_b                   15.9325(6)
_cell_length_c                   25.3047(10)
_cell_measurement_reflns_used    4247
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      2.42
_cell_volume                     6423.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0108
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            10886
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    1.304
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0276P)²+11.9637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                1210
_reflns_number_total             1413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500306y_si_002.cif
_cod_data_source_block           cpd_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338494--4338495.cif.
;
_cod_original_sg_symbol_H-M      I4(1)/acd
_cod_database_code               4338494
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'
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 1.068078(14) 0.181922(14) 0.1250 0.05719(15) Uani 1 2 d S . .
O1 O 0.23760(19) 0.16054(15) 0.08293(12) 0.0926(9) Uani 1 1 d . . .
O2 O 0.19392(16) 0.28424(16) 0.06854(12) 0.0886(8) Uani 1 1 d . . .
O3 O 0.32270(17) 0.2635(2) 0.07734(14) 0.1194(11) Uani 1 1 d . . .
N1 N 0.7500 0.07426(19) 0.0000 0.0436(7) Uani 1 2 d S . .
H101 H 0.7516 0.1104 0.0253 0.052 Uiso 1 1 d R . .
N2 N 1.01455(14) 0.13960(14) 0.05063(10) 0.0491(6) Uani 1 1 d . . .
N3 N 0.25216(15) 0.23532(16) 0.07550(10) 0.0513(6) Uani 1 1 d . . .
C1 C 0.82689(16) 0.02068(18) 0.00055(14) 0.0523(7) Uani 1 1 d . . .
H1A H 0.8265 -0.0155 -0.0303 0.063 Uiso 1 1 calc R . .
H1B H 0.8258 -0.0149 0.0317 0.063 Uiso 1 1 calc R . .
C2 C 0.94293(15) 0.09527(17) 0.04803(12) 0.0472(7) Uani 1 1 d . . .
H2 H 0.9167 0.0798 0.0794 0.057 Uiso 1 1 calc R . .
C3 C 0.90655(16) 0.07163(16) 0.00070(12) 0.0463(7) Uani 1 1 d . . .
C4 C 0.94628(17) 0.09388(19) -0.04562(13) 0.0547(8) Uani 1 1 d . . .
H4 H 0.9234 0.0787 -0.0780 0.066 Uiso 1 1 calc R . .
C5 C 1.02031(18) 0.13889(19) -0.04354(13) 0.0568(8) Uani 1 1 d . . .
H5 H 1.0482 0.1541 -0.0744 0.068 Uiso 1 1 calc R . .
C6 C 1.05179(18) 0.16073(19) 0.00513(15) 0.0561(8) Uani 1 1 d . . .
H6 H 1.1013 0.1916 0.0065 0.067 Uiso 1 1 calc R . .
O4 O 0.2548(5) -0.0048(5) 0.1250 0.110(3) Uiso 0.50 2 d SP A 1
H102 H 0.2764 0.0457 0.1198 0.165 Uiso 0.50 1 d PR A 1
O5 O 0.3161(6) 0.0188(6) 0.1282(4) 0.075(3) Uiso 0.25 1 d P B 2
H103 H 0.3598 0.0352 0.1425 0.113 Uiso 0.25 1 d PR B 2
H104 H 0.2891 0.0557 0.1126 0.113 Uiso 0.25 1 d PR B 2
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
N2 Ag1 N2 173.34(11) 8_665 .
N2 Ag1 Ag1 86.67(6) 8_665 10_654
N2 Ag1 Ag1 86.67(6) . 10_654
C1 N1 C1 110.3(3) 5_655 .
C1 N1 H101 114.4 5_655 .
C1 N1 H101 110.5 . .
C6 N2 C2 117.8(3) . .
C6 N2 Ag1 119.54(19) . .
C2 N2 Ag1 122.6(2) . .
O3 N3 O2 118.2(3) . .
O3 N3 O1 121.9(3) . .
O2 N3 O1 119.7(3) . .
N1 C1 C3 112.5(2) . .
N1 C1 H1A 109.1 . .
C3 C1 H1A 109.1 . .
N1 C1 H1B 109.1 . .
C3 C1 H1B 109.1 . .
H1A C1 H1B 107.8 . .
N2 C2 C3 122.8(3) . .
N2 C2 H2 118.6 . .
C3 C2 H2 118.6 . .
C4 C3 C2 118.3(3) . .
C4 C3 C1 121.5(3) . .
C2 C3 C1 120.1(3) . .
C3 C4 C5 119.6(3) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C6 C5 C4 118.5(3) . .
C6 C5 H5 120.8 . .
C4 C5 H5 120.8 . .
N2 C6 C5 123.1(3) . .
N2 C6 H6 118.5 . .
C5 C6 H6 118.5 . .
H102 O4 H104 9.7 . .
H102 O5 H103 128.1 . .
H102 O5 H104 22.3 . .
H103 O5 H104 115.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.173(2) 8_665
Ag1 N2 2.173(2) .
Ag1 Ag1 3.0679(6) 10_654
O1 N3 1.228(3) .
O2 N3 1.224(3) .
O3 N3 1.211(3) .
N1 C1 1.493(3) 5_655
N1 C1 1.493(3) .
N1 H101 0.8615 .
N2 C6 1.338(4) .
N2 C2 1.344(3) .
C1 C3 1.507(4) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.383(4) .
C2 H2 0.9300 .
C3 C4 1.379(4) .
C4 C5 1.381(4) .
C4 H4 0.9300 .
C5 C6 1.375(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
O4 H102 0.8851 .
O4 H104 1.1514 .
O5 H102 0.7922 .
O5 H103 0.8285 .
O5 H104 0.8286 .
