#------------------------------------------------------------------------------
#$Date: 2020-03-27 12:18:32 +0200 (Fri, 27 Mar 2020) $
#$Revision: 249787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/73/2017396.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2017396
loop_
_publ_author_name
'Sun, Di'
'Luo, Geng-Geng'
'Zhang, Na'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;catena-Poly[bis[silver(I)-μ₂-4,4'-bipyridine-κ²N:N']
 naphthalene-2,6-dicarboxylate tetrahydrate]: self-assembly of a
 supramolecular framework via coordination bonds and supramolecular
 interactions
;
_journal_coeditor_code           LG3022
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m418
_journal_page_last               m421
_journal_paper_doi               10.1107/S0108270109036488
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ag2 (C10 H8 N2)2] (C12 H6 O4) , 4H2 O'
_chemical_formula_moiety         'C20 H16 Ag2 N4 2+, C12 H6 O4 2-, 4H2 O'
_chemical_formula_sum            'C32 H30 Ag2 N4 O8'
_chemical_formula_weight         814.34
_chemical_name_systematic
;catena-Poly[bis[silver(I)-μ₂-4,4'-bipyridine-κ²N,N']
naphthalene-2,6-dicarboxylate
 tetrahydrate]
;
_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           SHELXL97
_cell_angle_alpha                90.4600(10)
_cell_angle_beta                 94.9240(10)
_cell_angle_gamma                108.783(2)
_cell_formula_units_Z            1
_cell_length_a                   7.1444(3)
_cell_length_b                   9.6123(5)
_cell_length_c                   11.4228(5)
_cell_measurement_reflns_used    6972
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      54.89
_cell_measurement_theta_min      6.05
_cell_volume                     739.40(6)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'DIAMOND  (Brandenburg, 2008)'
_computing_publication_material  'SHELXL97 and publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S Ultra'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6452
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_max  0.8191
_exptl_absorpt_correction_T_min  0.7691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.804
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2894
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0290
_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)+(0.0392P)²+0.5020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                2689
_reflns_number_total             2894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lg3022.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-12-01
Z value changed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            2
_cod_database_code               2017396
_cod_database_fobs_code          2017396
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag1 0.24444(4) 0.47190(2) 0.457956(14) 0.05739(11) Uani d . 1 . .
C C1 0.3024(6) 0.6058(3) 0.7112(2) 0.0592(8) Uani d . 1 . .
H H1 0.3504 0.6941 0.6737 0.071 Uiso calc R 1 . .
C C2 0.3038(5) 0.6096(3) 0.8321(2) 0.0555(8) Uani d . 1 . .
H H2 0.3509 0.6996 0.8737 0.067 Uiso calc R 1 . .
C C3 0.2357(3) 0.4810(2) 0.89223(18) 0.0270(4) Uani d . 1 . .
C C4 0.1683(4) 0.3524(3) 0.8230(2) 0.0414(5) Uani d . 1 . .
H H4 0.1207 0.2624 0.8582 0.050 Uiso calc R 1 . .
C C5 0.1710(4) 0.3565(3) 0.7029(2) 0.0449(6) Uani d . 1 . .
H H5 0.1257 0.2682 0.6591 0.054 Uiso calc R 1 . .
C C6 0.1663(6) 0.3515(3) 1.2005(2) 0.0661(10) Uani d . 1 . .
H H6 0.1136 0.2627 1.2365 0.079 Uiso calc R 1 . .
C C7 0.1611(6) 0.3501(3) 1.0801(2) 0.0615(9) Uani d . 1 . .
H H7 0.1056 0.2615 1.0371 0.074 Uiso calc R 1 . .
C C8 0.2375(3) 0.4789(2) 1.02194(18) 0.0273(4) Uani d . 1 . .
C C9 0.3136(4) 0.6053(2) 1.0930(2) 0.0380(5) Uani d . 1 . .
H H9 0.3646 0.6959 1.0593 0.046 Uiso calc R 1 . .
C C10 0.3145(4) 0.5980(3) 1.2134(2) 0.0404(5) Uani d . 1 . .
H H10 0.3683 0.6850 1.2586 0.048 Uiso calc R 1 . .
C C11 0.4370(3) 0.0142(2) 0.77988(19) 0.0310(4) Uani d . 1 . .
H H11 0.3838 0.0191 0.7034 0.037 Uiso calc R 1 . .
C C12 0.6372(3) 0.0176(2) 0.80075(18) 0.0284(4) Uani d . 1 . .
C C13 0.7142(3) 0.0099(2) 0.91361(19) 0.0285(4) Uani d . 1 . .
H H13 0.8446 0.0101 0.9268 0.034 Uiso calc R 1 . .
C C14 0.6006(3) 0.0016(2) 1.01106(18) 0.0262(4) Uani d . 1 . .
C C15 0.6788(3) -0.0035(2) 1.12871(19) 0.0298(4) Uani d . 1 . .
H H15 0.8103 0.0003 1.1441 0.036 Uiso calc R 1 . .
C C16 0.7664(3) 0.0326(2) 0.69980(19) 0.0324(4) Uani d . 1 . .
N N1 0.2357(3) 0.4817(2) 0.64613(16) 0.0393(4) Uani d . 1 . .
N N2 0.2428(3) 0.4735(2) 1.26862(17) 0.0368(4) Uani d . 1 . .
O O1 0.9224(2) 0.0001(2) 0.71925(15) 0.0427(4) Uani d . 1 . .
O O2 0.7122(3) 0.0790(2) 0.60529(15) 0.0536(5) Uani d . 1 . .
O O1W 0.9988(4) -0.1777(2) 0.5534(2) 0.0674(7) Uani d D 1 . .
H H1WA 0.988(6) -0.112(3) 0.599(3) 0.081 Uiso d D 1 . .
H H1WB 1.092(4) -0.148(4) 0.510(3) 0.081 Uiso d D 1 . .
O O2W 0.4625(3) 0.2384(2) 0.5210(2) 0.0601(5) Uani d D 1 . .
H H2WA 0.535(5) 0.186(3) 0.538(3) 0.072 Uiso d D 1 . .
H H2WB 0.349(3) 0.181(3) 0.498(3) 0.072 Uiso d D 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Ag1 N2 . 1_554 176.00(7) y
N1 C1 C2 . . 122.9(2) ?
N1 C1 H1 . . 118.6 ?
C2 C1 H1 . . 118.6 ?
C1 C2 C3 . . 120.8(2) ?
C1 C2 H2 . . 119.6 ?
C3 C2 H2 . . 119.6 ?
C2 C3 C4 . . 115.6(2) ?
C2 C3 C8 . . 122.9(2) ?
C4 C3 C8 . . 121.53(19) ?
C5 C4 C3 . . 120.7(2) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
N1 C5 C4 . . 123.0(2) ?
N1 C5 H5 . . 118.5 ?
C4 C5 H5 . . 118.5 ?
N2 C6 C7 . . 123.5(2) ?
N2 C6 H6 . . 118.3 ?
C7 C6 H6 . . 118.3 ?
C6 C7 C8 . . 120.7(2) ?
C6 C7 H7 . . 119.6 ?
C8 C7 H7 . . 119.6 ?
C7 C8 C9 . . 115.5(2) ?
C7 C8 C3 . . 122.1(2) ?
C9 C8 C3 . . 122.5(2) ?
C10 C9 C8 . . 120.5(2) ?
C10 C9 H9 . . 119.7 ?
C8 C9 H9 . . 119.7 ?
N2 C10 C9 . . 123.6(2) ?
N2 C10 H10 . . 118.2 ?
C9 C10 H10 . . 118.2 ?
C15 C11 C12 2_657 . 120.68(19) ?
C15 C11 H11 2_657 . 119.7 ?
C12 C11 H11 . . 119.7 ?
C13 C12 C11 . . 119.28(19) ?
C13 C12 C16 . . 120.10(18) ?
C11 C12 C16 . . 120.61(19) ?
C12 C13 C14 . . 121.86(18) ?
C12 C13 H13 . . 119.1 ?
C14 C13 H13 . . 119.1 ?
C15 C14 C13 . . 122.73(18) ?
C15 C14 C14 . 2_657 118.9(2) ?
C13 C14 C14 . 2_657 118.3(2) ?
C11 C15 C14 2_657 . 120.89(18) ?
C11 C15 H15 2_657 . 119.6 ?
C14 C15 H15 . . 119.6 ?
O2 C16 O1 . . 125.2(2) ?
O2 C16 C12 . . 117.97(19) ?
O1 C16 C12 . . 116.83(19) ?
C1 N1 C5 . . 117.1(2) ?
C1 N1 Ag1 . . 123.59(17) ?
C5 N1 Ag1 . . 119.22(16) ?
C10 N2 C6 . . 116.2(2) ?
C10 N2 Ag1 . 1_556 121.31(15) ?
C6 N2 Ag1 . 1_556 122.46(16) ?
H1WA O1W H1WB . . 114(4) ?
H2WA O2W H2WB . . 107(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ag1 N1 . 2.1579(19) y
Ag1 N2 1_554 2.1620(19) y
C1 N1 . 1.327(3) ?
C1 C2 . 1.381(4) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.386(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.386(3) ?
C3 C8 . 1.481(3) ?
C4 C5 . 1.374(3) ?
C4 H4 . 0.9300 ?
C5 N1 . 1.337(3) ?
C5 H5 . 0.9300 ?
C6 N2 . 1.334(3) ?
C6 C7 . 1.373(4) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.383(3) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.384(3) ?
C9 C10 . 1.377(3) ?
C9 H9 . 0.9300 ?
C10 N2 . 1.329(3) ?
C10 H10 . 0.9300 ?
C11 C15 2_657 1.371(3) ?
C11 C12 . 1.419(3) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.370(3) ?
C12 C16 . 1.517(3) ?
C13 C14 . 1.421(3) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.418(3) ?
C14 C14 2_657 1.428(4) ?
C15 C11 2_657 1.371(3) ?
C15 H15 . 0.9300 ?
C16 O2 . 1.250(3) ?
C16 O1 . 1.254(3) ?
N2 Ag1 1_556 2.1620(19) ?
O1W H1WA . 0.840(10) ?
O1W H1WB . 0.841(10) ?
O2W H2WA . 0.848(10) ?
O2W H2WB . 0.840(10) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1W H1WA O1 . 0.840(10) 1.919(14) 2.744(3) 167(4)
O1W H1WB O2 2_756 0.841(10) 1.966(11) 2.803(3) 174(4)
O2W H2WA O2 . 0.848(10) 1.979(13) 2.819(3) 170(4)
O2W H2WB O1W 2_656 0.840(10) 2.49(2) 3.193(3) 142(3)
C5 H5 O1W 2_656 0.93 2.56 3.312(3) 138.5
C6 H6 O1 2_657 0.93 2.51 3.381(3) 155.1
C15 H15 O1 2_757 0.93 2.36 3.197(3) 149.5
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 C3 . . . . 0.6(6) ?
C1 C2 C3 C4 . . . . 0.0(4) ?
C1 C2 C3 C8 . . . . 178.8(3) ?
C2 C3 C4 C5 . . . . 0.0(4) ?
C8 C3 C4 C5 . . . . -178.8(2) ?
C3 C4 C5 N1 . . . . -0.5(4) ?
N2 C6 C7 C8 . . . . 0.1(6) ?
C6 C7 C8 C9 . . . . -1.1(5) ?
C6 C7 C8 C3 . . . . 179.5(3) ?
C2 C3 C8 C7 . . . . 177.2(3) ?
C4 C3 C8 C7 . . . . -4.1(4) ?
C2 C3 C8 C9 . . . . -2.1(4) ?
C4 C3 C8 C9 . . . . 176.6(2) ?
C7 C8 C9 C10 . . . . 1.4(4) ?
C3 C8 C9 C10 . . . . -179.2(2) ?
C8 C9 C10 N2 . . . . -0.8(4) ?
C15 C11 C12 C13 2_657 . . . 0.1(3) ?
C15 C11 C12 C16 2_657 . . . -178.73(19) ?
C11 C12 C13 C14 . . . . -1.3(3) ?
C16 C12 C13 C14 . . . . 177.53(18) ?
C12 C13 C14 C15 . . . . -178.73(19) ?
C12 C13 C14 C14 . . . 2_657 1.3(3) ?
C13 C14 C15 C11 . . . 2_657 -178.83(19) ?
C14 C14 C15 C11 2_657 . . 2_657 1.2(3) ?
C13 C12 C16 O2 . . . . -160.7(2) ?
C11 C12 C16 O2 . . . . 18.1(3) ?
C13 C12 C16 O1 . . . . 17.7(3) ?
C11 C12 C16 O1 . . . . -163.5(2) ?
C2 C1 N1 C5 . . . . -1.2(5) ?
C2 C1 N1 Ag1 . . . . -177.1(3) ?
C4 C5 N1 C1 . . . . 1.1(4) ?
C4 C5 N1 Ag1 . . . . 177.2(2) ?
N2 Ag1 N1 C1 1_554 . . . -52.8(11) ?
N2 Ag1 N1 C5 1_554 . . . 131.3(10) ?
C9 C10 N2 C6 . . . . -0.3(4) ?
C9 C10 N2 Ag1 . . . 1_556 -178.8(2) ?
C7 C6 N2 C10 . . . . 0.7(5) ?
C7 C6 N2 Ag1 . . . 1_556 179.1(3) ?
