#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:42:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180351 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/20/7202037.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_7202037
loop_
_publ_author_name
'Sague, Jorge L.'
'Meuwly, Markus'
'Fromm, Katharina M.'
_publ_section_title
;
 Counterion effect on the formation of coordination polymer networks
 between AgNO3 and L (2,2′-oxybis(ethane-2,1-diyl)
 diisonicotinate). Part 2
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1542
_journal_paper_doi               10.1039/b803158d
_journal_volume                  10
_journal_year                    2008
_chemical_compound_source        'L6 and AgNO3 in THF/Water'
_chemical_formula_sum            'C32 H32 Ag2 N6 O16'
_chemical_formula_weight         972.38
_chemical_melting_point          194
_chemical_name_common            L6AgNO3
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                63.18(3)
_cell_angle_beta                 87.13(3)
_cell_angle_gamma                79.87(3)
_cell_formula_units_Z            1
_cell_length_a                   6.9203(14)
_cell_length_b                   12.156(2)
_cell_length_c                   12.332(3)
_cell_measurement_reflns_used    13141
_cell_measurement_temperature    386(2)
_cell_measurement_theta_max      26.87
_cell_measurement_theta_min      3.35
_cell_volume                     910.9(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97, SCHAKAL and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.782
_diffrn_measured_fraction_theta_max 0.782
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4389
_diffrn_reflns_theta_full        26.87
_diffrn_reflns_theta_max         26.87
_diffrn_reflns_theta_min         3.35
_diffrn_source                   'sealed X-ray tube,12x0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_type              'STOE IPDS II'
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rod-like crystal'
_exptl_crystal_F_000             488
_exptl_crystal_recrystallization_method 'Solvent diffusion'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0386
_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)+(0.0432P)²+0.7474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0985
_reflns_number_gt                2870
_reflns_number_total             3074
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            b803158d.txt
_cod_data_source_block           Compound-3
_cod_original_cell_volume        910.9(3)
_cod_database_code               7202037
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.24274(4) 0.48242(2) 0.037879(19) 0.05434(15) Uani 1 1 d . . .
N1 N 0.2674(4) 0.4230(2) 0.2334(2) 0.0400(5) Uani 1 1 d . . .
C1 C 0.2576(4) 0.3059(3) 0.3175(3) 0.0379(5) Uani 1 1 d . . .
H1 H 0.2519 0.2455 0.2917 0.045 Uiso 1 1 calc R . .
C2 C 0.2558(4) 0.2714(2) 0.4403(2) 0.0370(5) Uani 1 1 d . . .
H2 H 0.2485 0.1894 0.4960 0.044 Uiso 1 1 calc R . .
C3 C 0.2648(4) 0.3605(3) 0.4797(3) 0.0377(5) Uani 1 1 d . . .
C4 C 0.2794(6) 0.4804(3) 0.3936(3) 0.0532(8) Uani 1 1 d . . .
H4 H 0.2881 0.5421 0.4172 0.064 Uiso 1 1 calc R . .
C5 C 0.2810(6) 0.5075(3) 0.2728(3) 0.0520(8) Uani 1 1 d . . .
H5 H 0.2920 0.5884 0.2157 0.062 Uiso 1 1 calc R . .
C6 C 0.2586(5) 0.3311(3) 0.6110(3) 0.0472(7) Uani 1 1 d . . .
O1 O 0.2565(8) 0.4087(3) 0.6456(3) 0.0992(14) Uani 1 1 d . . .
O2 O 0.2542(4) 0.2121(2) 0.68272(19) 0.0491(5) Uani 1 1 d . . .
C7 C 0.2255(6) 0.1736(4) 0.8119(3) 0.0578(8) Uani 1 1 d . A .
H7A H 0.3197 0.0990 0.8593 0.069 Uiso 1 1 calc R . .
H7B H 0.2475 0.2393 0.8315 0.069 Uiso 1 1 calc R . .
C8 C 0.0307(8) 0.1487(6) 0.8424(4) 0.0840(15) Uani 1 1 d . . .
H8A H 0.0252 0.1092 0.9304 0.101 Uiso 0.681(8) 1 calc PR A 1
H8B H -0.0572 0.2287 0.8126 0.101 Uiso 0.681(8) 1 calc PR A 1
H8C H 0.0406 0.0592 0.8720 0.101 Uiso 0.319(8) 1 calc PR A 2
H8D H -0.0002 0.1648 0.9121 0.101 Uiso 0.319(8) 1 calc PR A 2
O3A O -0.0405(5) 0.0796(3) 0.8037(3) 0.0529(11) Uani 0.681(8) 1 d P A 1
O3B O -0.1145(10) 0.1954(5) 0.7767(6) 0.040(2) Uani 0.319(8) 1 d P A 2
C9 C -0.2556(7) 0.1018(6) 0.7994(4) 0.0782(14) Uani 1 1 d . . .
H9A H -0.3099 0.1904 0.7643 0.094 Uiso 0.681(8) 1 calc PR A 1
H9B H -0.3083 0.0589 0.8792 0.094 Uiso 0.681(8) 1 calc PR A 1
H9C H -0.2149 0.0317 0.8779 0.094 Uiso 0.319(8) 1 calc PR A 2
H9D H -0.3837 0.1425 0.8101 0.094 Uiso 0.319(8) 1 calc PR A 2
C10 C -0.2894(6) 0.0469(3) 0.7195(3) 0.0592(8) Uani 1 1 d . A .
H10A H -0.1954 -0.0294 0.7397 0.071 Uiso 1 1 calc R . .
H10B H -0.4205 0.0264 0.7299 0.071 Uiso 1 1 calc R . .
O4 O -0.2677(4) 0.1369(2) 0.59456(19) 0.0498(5) Uani 1 1 d . . .
O5 O -0.2434(7) -0.0128(2) 0.5373(2) 0.0911(14) Uani 1 1 d . . .
C11 C -0.2474(5) 0.0946(3) 0.5129(3) 0.0438(6) Uani 1 1 d . A .
N2 N -0.2012(4) 0.3734(2) 0.1496(2) 0.0397(5) Uani 1 1 d . . .
C16 C -0.1870(5) 0.2515(3) 0.1770(3) 0.0447(6) Uani 1 1 d . . .
H16 H -0.1667 0.2283 0.1145 0.054 Uiso 1 1 calc R . .
C15 C -0.2013(5) 0.1604(3) 0.2930(3) 0.0430(6) Uani 1 1 d . A .
H15 H -0.1924 0.0774 0.3082 0.052 Uiso 1 1 calc R . .
C14 C -0.2293(4) 0.1932(2) 0.3876(2) 0.0341(5) Uani 1 1 d . . .
C13 C -0.2398(4) 0.3182(2) 0.3605(2) 0.0349(5) Uani 1 1 d . A .
H13 H -0.2556 0.3433 0.4218 0.042 Uiso 1 1 calc R . .
C12 C -0.2265(4) 0.4041(2) 0.2417(3) 0.0375(5) Uani 1 1 d . . .
H12 H -0.2354 0.4877 0.2242 0.045 Uiso 1 1 calc R A .
N3 N 0.4273(5) 0.2415(3) 0.0263(2) 0.0486(6) Uani 1 1 d . . .
O6 O 0.2639(5) 0.2490(3) 0.0711(3) 0.0787(9) Uani 1 1 d . . .
O7 O 0.4927(5) 0.3395(3) -0.0352(3) 0.0710(7) Uani 1 1 d . . .
O8 O 0.5227(6) 0.1392(3) 0.0438(3) 0.0803(9) 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'
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
_geom_angle_publ_flag
N2 Ag1 N1 151.76(9) 2_565 . ?
C5 N1 C1 117.5(2) . . ?
C5 N1 Ag1 119.42(18) . . ?
C1 N1 Ag1 122.95(18) . . ?
N1 C1 C2 122.8(2) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 119.1(2) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 118.3(2) . . ?
C4 C3 C6 119.5(2) . . ?
C2 C3 C6 122.2(2) . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 123.0(3) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
O1 C6 O2 124.5(3) . . ?
O1 C6 C3 122.8(3) . . ?
O2 C6 C3 112.7(2) . . ?
C6 O2 C7 118.2(2) . . ?
C8 C7 O2 110.3(3) . . ?
C8 C7 H7A 109.6 . . ?
O2 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
O2 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
O3B C8 O3A 62.3(4) . . ?
O3B C8 C7 127.1(5) . . ?
O3A C8 C7 119.2(4) . . ?
O3B C8 H8A 122.7 . . ?
O3A C8 H8A 107.5 . . ?
C7 C8 H8A 107.5 . . ?
O3B C8 H8B 45.4 . . ?
O3A C8 H8B 107.5 . . ?
C7 C8 H8B 107.5 . . ?
H8A C8 H8B 107.0 . . ?
O3B C8 H8C 105.5 . . ?
O3A C8 H8C 46.3 . . ?
C7 C8 H8C 105.5 . . ?
H8A C8 H8C 70.8 . . ?
H8B C8 H8C 145.7 . . ?
O3B C8 H8D 105.5 . . ?
O3A C8 H8D 131.4 . . ?
C7 C8 H8D 105.5 . . ?
H8A C8 H8D 36.2 . . ?
H8B C8 H8D 73.5 . . ?
H8C C8 H8D 106.1 . . ?
C8 O3A C9 112.3(4) . . ?
C8 O3B C9 112.8(5) . . ?
O3A C9 C10 99.5(4) . . ?
O3A C9 O3B 51.1(3) . . ?
C10 C9 O3B 126.2(4) . . ?
O3A C9 H9A 111.9 . . ?
C10 C9 H9A 111.9 . . ?
O3B C9 H9A 61.7 . . ?
O3A C9 H9B 111.9 . . ?
C10 C9 H9B 111.9 . . ?
O3B C9 H9B 120.5 . . ?
H9A C9 H9B 109.6 . . ?
O3A C9 H9C 73.7 . . ?
C10 C9 H9C 105.8 . . ?
O3B C9 H9C 105.8 . . ?
H9A C9 H9C 140.0 . . ?
H9B C9 H9C 40.7 . . ?
O3A C9 H9D 153.5 . . ?
C10 C9 H9D 105.8 . . ?
O3B C9 H9D 105.8 . . ?
H9A C9 H9D 50.9 . . ?
H9B C9 H9D 65.7 . . ?
H9C C9 H9D 106.2 . . ?
O4 C10 C9 108.6(3) . . ?
O4 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
O4 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.3 . . ?
C11 O4 C10 117.0(3) . . ?
O5 C11 O4 123.3(3) . . ?
O5 C11 C14 123.4(3) . . ?
O4 C11 C14 113.4(2) . . ?
C12 N2 C16 117.4(3) . . ?
C12 N2 Ag1 120.50(18) . 2_565 ?
C16 N2 Ag1 120.87(19) . 2_565 ?
N2 C16 C15 122.8(3) . . ?
N2 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C16 C15 C14 119.3(2) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C14 C13 118.2(3) . . ?
C15 C14 C11 119.2(2) . . ?
C13 C14 C11 122.6(2) . . ?
C12 C13 C14 118.9(2) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
N2 C12 C13 123.3(2) . . ?
N2 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
O8 N3 O6 120.7(3) . . ?
O8 N3 O7 121.0(3) . . ?
O6 N3 O7 118.3(3) . . ?
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 N2 2.175(3) 2_565 ?
Ag1 N1 2.189(2) . ?
N1 C5 1.338(4) . ?
N1 C1 1.342(4) . ?
C1 C2 1.378(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.383(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(4) . ?
C3 C6 1.493(4) . ?
C4 C5 1.373(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 O1 1.195(4) . ?
C6 O2 1.317(4) . ?
O2 C7 1.458(4) . ?
C7 C8 1.429(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O3B 1.206(9) . ?
C8 O3A 1.307(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C8 H8D 0.9700 . ?
O3A C9 1.464(6) . ?
O3B C9 1.549(8) . ?
C9 C10 1.464(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C9 H9D 0.9700 . ?
C10 O4 1.451(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
O4 C11 1.313(4) . ?
O5 C11 1.195(4) . ?
C11 C14 1.484(4) . ?
N2 C12 1.342(4) . ?
N2 C16 1.349(4) . ?
N2 Ag1 2.175(3) 2_565 ?
C16 C15 1.370(4) . ?
C16 H16 0.9300 . ?
C15 C14 1.389(4) . ?
C15 H15 0.9300 . ?
C14 C13 1.390(3) . ?
C13 C12 1.373(4) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
N3 O8 1.230(4) . ?
N3 O6 1.240(4) . ?
N3 O7 1.241(4) . ?
