#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:00:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180118 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/16/7101602.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_7101602
loop_
_publ_author_name
'Chuan-Ming Jin'
'Jing Huang'
'Huan Lu'
'Ling-Yan Wu'
_publ_section_title
;A New Infinite Inorganic [n]Catenane From Silver and
Bis(2-methylimidazolyl)methane Ligand
;
_journal_issue                   48
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b612885h
_journal_year                    2006
_chemical_formula_moiety         'C7 H8 Ag N4, N O3, H2 O'
_chemical_formula_sum            'C7 H10 Ag N5 O4'
_chemical_formula_weight         336.07
_chemical_name_common            (Bis(imidazolium)AgNO3.H2O)n
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.750(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2469(4)
_cell_length_b                   7.9889(4)
_cell_length_c                   16.3187(9)
_cell_measurement_reflns_used    8159
_cell_measurement_temperature    87(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.52
_cell_volume                     1065.32(9)
_computing_cell_refinement       'Bruker SAINT+ v. 6.45a'
_computing_data_collection       'Bruker SMART v. 5.626'
_computing_data_reduction        'Bruker SAINT+ v. 6.45a'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 6.12'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 6.12'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 6.12'
_computing_structure_solution    'XS, Bruker SHELXTL v. 6.12'
_diffrn_ambient_temperature      87(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_diffrn_measurement_method       'ω scans'
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11833
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         2.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.905
_exptl_absorpt_correction_T_max  0.8782
_exptl_absorpt_correction_T_min  0.6175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2004'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0184
_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)+(0.0293P)²+0.7005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0497
_reflns_number_gt                1819
_reflns_number_total             1939
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b612885h.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7101602
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ag1 Ag 0.511502(19) 0.260896(18) 0.516369(9) 0.01706(8) Uani 1 1 d .
C1 C 0.6887(2) 0.0556(2) 0.39169(12) 0.0154(4) Uani 1 1 d .
H1 H 0.7825 0.0338 0.4308 0.018 Uiso 1 1 calc R
C3 C 0.4543(2) 0.1467(2) 0.33425(12) 0.0159(4) Uani 1 1 d .
H3 H 0.3518 0.2028 0.3266 0.019 Uiso 1 1 calc R
C4 C 0.5159(2) 0.0550(2) 0.27605(12) 0.0146(4) Uani 1 1 d .
H4 H 0.4663 0.0341 0.2210 0.018 Uiso 1 1 calc R
C6 C 0.7795(2) -0.1055(2) 0.27440(12) 0.0152(4) Uani 1 1 d .
H6A H 0.7165 -0.1830 0.2348 0.018 Uiso 1 1 calc R
H6B H 0.8459 -0.1736 0.3172 0.018 Uiso 1 1 calc R
C8 C 1.0376(2) 0.0601(2) 0.26470(12) 0.0151(4) Uani 1 1 d .
H8 H 1.0903 0.0466 0.3198 0.018 Uiso 1 1 calc R
C9 C 1.0933(2) 0.1471(2) 0.20308(12) 0.0152(4) Uani 1 1 d .
H9 H 1.1938 0.2066 0.2079 0.018 Uiso 1 1 calc R
C11 C 0.8602(2) 0.0433(2) 0.15093(12) 0.0142(4) Uani 1 1 d .
H11 H 0.7660 0.0143 0.1134 0.017 Uiso 1 1 calc R
N1 N 0.6102(2) 0.1710(2) -0.06254(11) 0.0184(4) Uani 1 1 d .
N2 N 0.5629(2) 0.1465(2) 0.40663(10) 0.0149(3) Uani 1 1 d .
N5 N 0.6667(2) -0.00234(19) 0.31336(10) 0.0128(3) Uani 1 1 d .
N7 N 0.8879(2) -0.00509(19) 0.23088(10) 0.0132(3) Uani 1 1 d .
N10 N 0.9816(2) 0.1362(2) 0.13214(10) 0.0141(3) Uani 1 1 d .
O1 O 0.46541(17) 0.1365(2) -0.08889(10) 0.0264(4) Uani 1 1 d .
O2 O 0.72249(19) 0.0738(2) -0.07617(11) 0.0310(4) Uani 1 1 d .
O3 O 0.6436(2) 0.3026(2) -0.02380(12) 0.0374(4) Uani 1 1 d .
O4 O 0.3967(2) 0.26803(18) 0.09093(11) 0.0266(4) Uani 1 1 d .
H1A H 0.3657 0.1610 0.0865 0.039 Uiso 1 1 d .
H2A H 0.4479 0.2952 0.0475 0.058 Uiso 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'
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_3
N2 Ag1 N10 174.23(6) 4_566
N2 C1 N5 110.86(17) .
N2 C1 H1 124.6 .
N5 C1 H1 124.6 .
C4 C3 N2 109.77(17) .
C4 C3 H3 125.1 .
N2 C3 H3 125.1 .
C3 C4 N5 105.68(17) .
C3 C4 H4 127.2 .
N5 C4 H4 127.2 .
N5 C6 N7 111.91(16) .
N5 C6 H6A 109.2 .
N7 C6 H6A 109.2 .
N5 C6 H6B 109.2 .
N7 C6 H6B 109.2 .
H6A C6 H6B 107.9 .
C9 C8 N7 105.71(17) .
C9 C8 H8 127.1 .
N7 C8 H8 127.1 .
C8 C9 N10 109.64(17) .
C8 C9 H9 125.2 .
N10 C9 H9 125.2 .
N10 C11 N7 110.59(17) .
N10 C11 H11 124.7 .
N7 C11 H11 124.7 .
O3 N1 O1 120.08(18) .
O3 N1 O2 119.95(18) .
O1 N1 O2 119.96(18) .
C1 N2 C3 106.15(16) .
C1 N2 Ag1 130.68(14) .
C3 N2 Ag1 123.03(13) .
C1 N5 C4 107.54(16) .
C1 N5 C6 126.67(16) .
C4 N5 C6 125.79(16) .
C11 N7 C8 107.64(16) .
C11 N7 C6 126.47(17) .
C8 N7 C6 125.89(16) .
C11 N10 C9 106.41(16) .
C11 N10 Ag1 127.91(14) 4_665
C9 N10 Ag1 125.60(13) 4_665
H1A O4 H2A 109.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.1038(16) .
Ag1 N10 2.1050(16) 4_566
C1 N2 1.316(3) .
C1 N5 1.349(3) .
C1 H1 0.9500 .
C3 C4 1.352(3) .
C3 N2 1.383(3) .
C3 H3 0.9500 .
C4 N5 1.386(3) .
C4 H4 0.9500 .
C6 N5 1.452(2) .
C6 N7 1.455(2) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C8 C9 1.352(3) .
C8 N7 1.385(3) .
C8 H8 0.9500 .
C9 N10 1.381(3) .
C9 H9 0.9500 .
C11 N10 1.316(3) .
C11 N7 1.350(3) .
C11 H11 0.9500 .
N1 O3 1.238(3) .
N1 O1 1.245(2) .
N1 O2 1.251(2) .
N10 Ag1 2.1050(16) 4_665
O4 H1A 0.8928 .
O4 H2A 0.8989 .
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
_geom_hbond_site_symmetry_A
O4 H1A O2 0.89 2.01 2.902(2) 175.5 3_655
O4 H1A N1 0.89 2.69 3.538(2) 158.4 3_655
O4 H2A O3 0.90 2.11 2.959(3) 156.2 .
O4 H2A N1 0.90 2.58 3.341(3) 143.1 .
O4 H2A O1 0.90 2.58 3.238(2) 130.4 .
C1 H1 O3 0.95 2.42 3.137(3) 132.5 2_645
C6 H6B O4 0.99 2.47 3.376(3) 151.6 2_645
C11 H11 O1 0.95 2.25 3.092(2) 147.8 3_655
