#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:29:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180396 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/65/7206576.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_7206576
loop_
_publ_author_name
'Bosch, Eric'
'Matheny, Julie'
'Brown, Amy E.'
'Eichler, Barrett'
_publ_section_title
;
 Role of counterions in the structures of diquinolinyl-silver
 coordination polymers
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              5755
_journal_paper_doi               10.1039/c1ce05753g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C20 H12 Ag N3 O3'
_chemical_formula_sum            'C20 H12 Ag N3 O3'
_chemical_formula_weight         450.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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                113.6640(10)
_cell_angle_beta                 94.6320(10)
_cell_angle_gamma                105.5170(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3176(9)
_cell_length_b                   9.8539(9)
_cell_length_c                   10.8856(10)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.32
_cell_volume                     861.78(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.3660
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16351
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.24
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  0.8410
_exptl_absorpt_correction_T_min  0.6462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Data were corrected for decay and absorption using the program SADABS
based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0206P)²+0.5635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0494
_reflns_number_gt                3587
_reflns_number_total             3808
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05753g.txt
_cod_data_source_block           bq3agno3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206576
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 0.084241(15) -0.002311(15) 0.187316(15) 0.03201(5) Uani 1 1 d .
O1 O -0.01835(18) 0.14766(16) 0.07432(16) 0.0443(3) Uani 1 1 d .
N1 N 0.33605(16) 0.06871(16) 0.20396(14) 0.0234(3) Uani 1 1 d .
C1 C 0.41791(19) 0.21670(19) 0.24733(17) 0.0253(3) Uani 1 1 d .
H1 H 0.3697 0.2937 0.2834 0.030 Uiso 1 1 calc R
O2 O 0.14502(19) 0.35738(18) 0.23267(16) 0.0521(4) Uani 1 1 d .
N2 N 0.92221(15) 0.93557(16) 0.31008(14) 0.0225(3) Uani 1 1 d .
C2 C 0.40565(18) -0.04351(19) 0.15358(16) 0.0219(3) Uani 1 1 d .
O3 O 0.0981(2) 0.3320(2) 0.0256(2) 0.0678(5) Uani 1 1 d .
N3 N 0.07664(18) 0.28194(17) 0.11169(16) 0.0304(3) Uani 1 1 d .
C3 C 0.3195(2) -0.20258(19) 0.10873(17) 0.0268(3) Uani 1 1 d .
H3 H 0.2147 -0.2311 0.1121 0.032 Uiso 1 1 calc R
C4 C 0.3869(2) -0.3159(2) 0.06028(19) 0.0325(4) Uani 1 1 d .
H4 H 0.3292 -0.4226 0.0326 0.039 Uiso 1 1 calc R
C5 C 0.5409(2) -0.2753(2) 0.05124(19) 0.0332(4) Uani 1 1 d .
H5 H 0.5860 -0.3552 0.0163 0.040 Uiso 1 1 calc R
C6 C 0.6265(2) -0.1225(2) 0.09205(17) 0.0282(4) Uani 1 1 d .
H6 H 0.7300 -0.0969 0.0840 0.034 Uiso 1 1 calc R
C7 C 0.56136(18) -0.00188(19) 0.14642(16) 0.0222(3) Uani 1 1 d .
C8 C 0.64495(18) 0.1578(2) 0.19149(16) 0.0243(3) Uani 1 1 d .
H8 H 0.7490 0.1888 0.1861 0.029 Uiso 1 1 calc R
C9 C 0.57427(19) 0.26817(19) 0.24329(17) 0.0246(3) Uani 1 1 d .
C10 C 0.6471(2) 0.4324(2) 0.28605(18) 0.0280(4) Uani 1 1 d .
C11 C 0.69609(19) 0.5696(2) 0.31651(17) 0.0270(3) Uani 1 1 d .
C12 C 0.75106(18) 0.73266(19) 0.34937(17) 0.0242(3) Uani 1 1 d .
C13 C 0.86652(18) 0.78788(19) 0.28672(17) 0.0241(3) Uani 1 1 d .
H13 H 0.9055 0.7142 0.2247 0.029 Uiso 1 1 calc R
C14 C 0.86887(18) 1.04429(19) 0.40139(16) 0.0219(3) Uani 1 1 d .
C15 C 0.93133(19) 1.2040(2) 0.43109(17) 0.0263(3) Uani 1 1 d .
H15 H 1.0087 1.2358 0.3871 0.032 Uiso 1 1 calc R
C16 C 0.8802(2) 1.3130(2) 0.52328(19) 0.0322(4) Uani 1 1 d .
H16 H 0.9237 1.4205 0.5437 0.039 Uiso 1 1 calc R
C17 C 0.7644(2) 1.2683(2) 0.58829(19) 0.0345(4) Uani 1 1 d .
H17 H 0.7304 1.3455 0.6521 0.041 Uiso 1 1 calc R
C18 C 0.7009(2) 1.1144(2) 0.55996(18) 0.0309(4) Uani 1 1 d .
H18 H 0.6216 1.0848 0.6031 0.037 Uiso 1 1 calc R
C19 C 0.75220(19) 0.99844(19) 0.46688(16) 0.0243(3) Uani 1 1 d .
C20 C 0.69382(19) 0.8389(2) 0.43800(17) 0.0260(3) Uani 1 1 d .
H20 H 0.6150 0.8049 0.4798 0.031 Uiso 1 1 calc R
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 N1 137.02(5) 1_445 .
N2 Ag1 O1 120.72(5) 1_445 2
N1 Ag1 O1 94.96(5) . 2
N2 Ag1 O1 108.42(5) 1_445 .
N1 Ag1 O1 107.15(5) . .
O1 Ag1 O1 67.16(6) 2 .
N3 O1 Ag1 109.47(11) . 2
N3 O1 Ag1 110.38(11) . .
Ag1 O1 Ag1 112.84(6) 2 .
C1 N1 C2 118.54(14) . .
C1 N1 Ag1 120.74(11) . .
C2 N1 Ag1 120.28(10) . .
N1 C1 C9 123.72(16) . .
C13 N2 C14 119.01(14) . .
C13 N2 Ag1 118.77(11) . 1_665
C14 N2 Ag1 122.00(10) . 1_665
N1 C2 C3 119.05(15) . .
N1 C2 C7 121.25(14) . .
C3 C2 C7 119.70(15) . .
O3 N3 O2 122.69(18) . .
O3 N3 O1 118.55(17) . .
O2 N3 O1 118.76(16) . .
C4 C3 C2 120.09(17) . .
C3 C4 C5 120.39(17) . .
C6 C5 C4 120.80(17) . .
C5 C6 C7 120.18(17) . .
C8 C7 C2 118.65(15) . .
C8 C7 C6 122.52(16) . .
C2 C7 C6 118.81(15) . .
C9 C8 C7 119.26(15) . .
C8 C9 C1 118.56(15) . .
C8 C9 C10 123.55(16) . .
C1 C9 C10 117.77(16) . .
C11 C10 C9 174.24(19) . .
C10 C11 C12 178.18(19) . .
C20 C12 C13 118.24(15) . .
C20 C12 C11 122.15(15) . .
C13 C12 C11 119.59(16) . .
N2 C13 C12 123.49(16) . .
N2 C14 C15 119.64(15) . .
N2 C14 C19 121.00(14) . .
C15 C14 C19 119.36(15) . .
C16 C15 C14 119.90(16) . .
C15 C16 C17 121.05(17) . .
C18 C17 C16 120.15(18) . .
C17 C18 C19 120.55(17) . .
C20 C19 C18 122.60(16) . .
C20 C19 C14 118.40(16) . .
C18 C19 C14 118.99(15) . .
C12 C20 C19 119.83(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.2199(13) 1_445
Ag1 N1 2.2312(14) .
Ag1 O1 2.5519(16) 2
Ag1 O1 2.5760(15) .
O1 N3 1.258(2) .
O1 Ag1 2.5520(16) 2
N1 C1 1.314(2) .
N1 C2 1.378(2) .
C1 C9 1.419(2) .
O2 N3 1.232(2) .
N2 C13 1.315(2) .
N2 C14 1.376(2) .
N2 Ag1 2.2199(13) 1_665
C2 C3 1.410(2) .
C2 C7 1.416(2) .
O3 N3 1.229(2) .
C3 C4 1.369(3) .
C4 C5 1.406(3) .
C5 C6 1.366(3) .
C6 C7 1.418(2) .
C7 C8 1.410(2) .
C8 C9 1.373(3) .
C9 C10 1.433(2) .
C10 C11 1.196(2) .
C11 C12 1.429(2) .
C12 C20 1.372(2) .
C12 C13 1.422(2) .
C14 C15 1.411(2) .
C14 C19 1.419(2) .
C15 C16 1.368(3) .
C16 C17 1.406(3) .
C17 C18 1.364(3) .
C18 C19 1.415(2) .
C19 C20 1.409(2) .
