#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:28:00 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179632 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/96/4509635.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4509635
loop_
_publ_author_name
'Liu, Dong'
'Li, Hong-Xi'
'Ren, Zhi-Gang'
'Chen, Yang'
'Zhang, Yong'
'Lang, Jian-Ping'
_publ_section_title
;
 Encapsulation of Unusual Nitrate−Water Cluster
 [(NO3)4(H2O)6]4−Anions into Cages of a Three-Dimensional Cationic
 Coordination Polymer
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4562
_journal_paper_doi               10.1021/cg900576j
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C12 H10 Ag N2, C4 H3 O2, C4 H2 O2'
_chemical_formula_sum            'C20 H15 Ag N2 O4'
_chemical_formula_weight         455.21
_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                71.03(3)
_cell_angle_beta                 82.94(3)
_cell_angle_gamma                69.76(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4147(15)
_cell_length_b                   9.996(2)
_cell_length_c                   13.126(3)
_cell_measurement_reflns_used    3064
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0677
_cell_volume                     863.2(4)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193.1(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8405
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.7957
_exptl_absorpt_correction_T_min  0.6459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            Light-yellow
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0370
_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)+(0.0395P)²+0.6847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                2802
_reflns_number_total             3131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900576jsup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4509635
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ag1 Ag 1.28122(4) 1.02284(3) -0.03434(2) 0.04904(14) Uani 1 1 d .
N1 N 1.2519(4) 0.8535(3) 0.1132(2) 0.0350(6) Uani 1 1 d .
C5 C 1.1634(5) 0.8885(4) 0.2002(3) 0.0381(8) Uani 1 1 d .
H5 H 1.0955 0.9884 0.1935 0.046 Uiso 1 1 calc R
C10 C 1.1550(5) 0.3358(4) 0.7991(3) 0.0401(8) Uani 1 1 d .
H10 H 1.0860 0.3611 0.8581 0.048 Uiso 1 1 calc R
C11 C 1.3577(5) 0.1599(4) 0.7255(3) 0.0379(8) Uani 1 1 d .
H11 H 1.4345 0.0615 0.7331 0.045 Uiso 1 1 calc R
C3 C 1.2690(5) 0.6335(3) 0.3126(2) 0.0310(7) Uani 1 1 d .
C12 C 1.3454(5) 0.2639(4) 0.6254(3) 0.0366(8) Uani 1 1 d .
H12 H 1.4107 0.2349 0.5669 0.044 Uiso 1 1 calc R
C4 C 1.1674(5) 0.7844(4) 0.2990(3) 0.0382(8) Uani 1 1 d .
H4 H 1.1023 0.8144 0.3572 0.046 Uiso 1 1 calc R
C1 C 1.3463(6) 0.7088(4) 0.1252(3) 0.0410(8) Uani 1 1 d .
H1 H 1.4073 0.6816 0.0652 0.049 Uiso 1 1 calc R
C9 C 1.1394(5) 0.4465(4) 0.7025(3) 0.0372(8) Uani 1 1 d .
H9 H 1.0643 0.5444 0.6979 0.045 Uiso 1 1 calc R
C6 C 1.2863(5) 0.5146(4) 0.4159(3) 0.0372(8) Uani 1 1 d .
H6 H 1.3546 0.4173 0.4154 0.045 Uiso 1 1 calc R
C8 C 1.2348(5) 0.4133(4) 0.6118(2) 0.0320(7) Uani 1 1 d .
C7 C 1.2145(5) 0.5327(4) 0.5088(3) 0.0377(8) Uani 1 1 d .
H7 H 1.1447 0.6297 0.5095 0.045 Uiso 1 1 calc R
C2 C 1.3578(6) 0.5984(4) 0.2217(3) 0.0408(8) Uani 1 1 d .
H2 H 1.4260 0.4994 0.2257 0.049 Uiso 1 1 calc R
N2 N 1.2638(4) 0.1937(3) 0.8130(2) 0.0328(6) Uani 1 1 d .
O2 O 0.5222(3) 0.6815(2) -0.11706(17) 0.0343(5) Uani 1 1 d .
O3 O 0.2556(3) 0.8274(3) -0.24659(18) 0.0419(6) Uani 1 1 d .
H3 H 0.3504 0.7873 -0.2080 0.063 Uiso 1 1 calc R
O1 O 0.6348(4) 0.8612(3) -0.1179(2) 0.0547(7) Uani 1 1 d .
O4 O 0.4771(3) 0.8295(3) -0.3777(2) 0.0484(7) Uani 1 1 d .
C14 C 1.0060(4) 0.6377(3) -0.0659(2) 0.0273(7) Uani 1 1 d .
H14 H 1.0107 0.7304 -0.1100 0.033 Uiso 1 1 calc R
C18 C -0.0299(5) 0.9093(3) -0.3983(3) 0.0320(7) Uani 1 1 d .
H18 H -0.0500 0.8485 -0.3304 0.038 Uiso 1 1 calc R
C16 C 0.6512(4) 0.7282(4) -0.1006(2) 0.0304(7) Uani 1 1 d .
C13 C 1.1718(4) 0.5297(3) -0.0169(2) 0.0280(7) Uani 1 1 d .
H13 H 1.2869 0.5505 -0.0289 0.034 Uiso 1 1 calc R
C20 C 0.3104(4) 0.8569(3) -0.3475(3) 0.0297(7) Uani 1 1 d .
C15 C 0.8320(4) 0.6088(3) -0.0497(2) 0.0246(6) Uani 1 1 d .
C17 C -0.1774(4) 0.9790(4) -0.4727(3) 0.0313(7) Uani 1 1 d .
H17 H -0.2963 0.9650 -0.4544 0.038 Uiso 1 1 calc R
C19 C 0.1478(4) 0.9302(3) -0.4253(2) 0.0282(7) Uani 1 1 d .
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'
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'
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 N1 170.54(10) 1_564 .
N2 Ag1 Ag1 98.74(8) 1_564 2_875
N1 Ag1 Ag1 90.71(8) . 2_875
C5 N1 C1 116.9(3) . .
C5 N1 Ag1 121.9(2) . .
C1 N1 Ag1 120.5(2) . .
N1 C5 C4 123.2(3) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
N2 C10 C9 123.4(3) . .
N2 C10 H10 118.3 . .
C9 C10 H10 118.3 . .
N2 C11 C12 123.1(3) . .
N2 C11 H11 118.4 . .
C12 C11 H11 118.4 . .
C2 C3 C4 116.1(3) . .
C2 C3 C6 119.8(3) . .
C4 C3 C6 124.1(3) . .
C11 C12 C8 119.8(3) . .
C11 C12 H12 120.1 . .
C8 C12 H12 120.1 . .
C5 C4 C3 120.2(3) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
N1 C1 C2 123.2(3) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C10 C9 C8 120.4(3) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C7 C6 C3 126.2(3) . .
C7 C6 H6 116.9 . .
C3 C6 H6 116.9 . .
C9 C8 C12 116.4(3) . .
C9 C8 C7 119.6(3) . .
C12 C8 C7 124.0(3) . .
C6 C7 C8 125.7(3) . .
C6 C7 H7 117.2 . .
C8 C7 H7 117.2 . .
C1 C2 C3 120.4(3) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C10 N2 C11 116.8(3) . .
C10 N2 Ag1 122.2(2) . 1_546
C11 N2 Ag1 120.9(2) . 1_546
C20 O3 H3 109.5 . .
C13 C14 C15 120.7(3) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C17 C18 C19 120.1(3) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
O1 C16 O2 125.2(3) . .
O1 C16 C15 119.1(3) . .
O2 C16 C15 115.6(3) . .
C14 C13 C15 120.7(3) . 2_765
C14 C13 H13 119.7 . .
C15 C13 H13 119.7 2_765 .
O4 C20 O3 124.3(3) . .
O4 C20 C19 121.8(3) . .
O3 C20 C19 113.9(3) . .
C13 C15 C14 118.6(3) 2_765 .
C13 C15 C16 121.0(3) 2_765 .
C14 C15 C16 120.4(3) . .
C18 C17 C19 120.2(3) . 2_574
C18 C17 H17 119.9 . .
C19 C17 H17 119.9 2_574 .
C18 C19 C17 119.8(3) . 2_574
C18 C19 C20 121.7(3) . .
C17 C19 C20 118.6(3) 2_574 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.153(3) 1_564
Ag1 N1 2.164(3) .
Ag1 Ag1 3.3126(10) 2_875
N1 C5 1.332(4) .
N1 C1 1.336(5) .
C5 C4 1.370(5) .
C5 H5 0.9300 .
C10 N2 1.332(4) .
C10 C9 1.372(5) .
C10 H10 0.9300 .
C11 N2 1.345(4) .
C11 C12 1.376(5) .
C11 H11 0.9300 .
C3 C2 1.378(5) .
C3 C4 1.396(5) .
C3 C6 1.469(4) .
C12 C8 1.396(5) .
C12 H12 0.9300 .
C4 H4 0.9300 .
C1 C2 1.372(5) .
C1 H1 0.9300 .
C9 C8 1.384(5) .
C9 H9 0.9300 .
C6 C7 1.312(5) .
C6 H6 0.9300 .
C8 C7 1.467(4) .
C7 H7 0.9300 .
C2 H2 0.9300 .
N2 Ag1 2.153(3) 1_546
O2 C16 1.267(4) .
O3 C20 1.305(4) .
O3 H3 0.8200 .
O1 C16 1.238(4) .
O4 C20 1.215(4) .
C14 C13 1.383(4) .
C14 C15 1.394(4) .
C14 H14 0.9300 .
C18 C17 1.388(4) .
C18 C19 1.391(4) .
C18 H18 0.9300 .
C16 C15 1.504(4) .
C13 C15 1.384(4) 2_765
C13 H13 0.9300 .
C20 C19 1.496(4) .
C15 C13 1.384(4) 2_765
C17 C19 1.392(4) 2_574
C17 H17 0.9300 .
C19 C17 1.392(4) 2_574
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H3 O2 0.82 1.67 2.479(3) 168.9
