#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:59:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180054 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/00/7050093.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_7050093
loop_
_publ_author_name
'Kennedy, Alan R.'
'Brown, Karen G.'
'Graham, Duncan'
'Kirkhouse, Jennifer B.'
'Kittner, Madeleine'
'Major, Claire'
'McHugh, Callum J.'
'Murdoch, Paul'
'Smith, W. Ewen'
_publ_section_title
;
 Chromophore containing bipyridyl ligands. Part 1: supramolecular
 solid-state structure of Ag(i) complexes
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              826
_journal_paper_doi               10.1039/b500698h
_journal_volume                  29
_journal_year                    2005
_chemical_formula_sum            'C24 H20 Ag2 N10 O6'
_chemical_formula_weight         760.24
_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                89.868(2)
_cell_angle_beta                 82.849(2)
_cell_angle_gamma                72.614(2)
_cell_formula_units_Z            1
_cell_length_a                   8.0933(2)
_cell_length_b                   8.8628(3)
_cell_length_c                   9.3988(4)
_cell_measurement_reflns_used    26083
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     637.93(4)
_computing_data_collection       'Collect & Denzo'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi & omega scans to fill Ewald sphere'
_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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17254
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1995) '
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.979
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0246P)²+0.2033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0577
_reflns_number_gt                2520
_reflns_number_total             2893
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b500698h.txt
_cod_data_source_block           jen1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'multiscan' changed to 'multi-scan'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+0.2033P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+0.2033P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050093
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.25574(2) 0.51102(2) 0.33581(2) 0.02411(8) Uani 1 d . . .
O1 O 0.0582(3) 0.1186(2) 0.1800(2) 0.0402(5) Uani 1 d . . .
O2 O 0.0996(3) 0.2820(2) 0.3301(2) 0.0383(5) Uani 1 d . . .
O3 O -0.0674(2) 0.3682(2) 0.1664(2) 0.0378(5) Uani 1 d . . .
N1 N 0.4269(2) 0.3323(2) 0.4636(2) 0.0208(4) Uani 1 d . . .
N2 N 0.1243(2) 0.2332(2) 0.7265(2) 0.0201(4) Uani 1 d . . .
N3 N -0.0587(2) 0.2913(2) 0.7610(2) 0.0186(4) Uani 1 d . . .
N4 N -0.4114(2) 0.3721(2) 0.8498(2) 0.0185(4) Uani 1 d . . .
N5 N 0.0292(2) 0.2561(2) 0.2255(2) 0.0213(4) Uani 1 d . . .
C1 C 0.6001(3) 0.2867(3) 0.4159(3) 0.0256(6) Uani 1 d . . .
H1 H 0.638(3) 0.348(3) 0.331(3) 0.018(6) Uiso 1 d . . .
C2 C 0.7198(3) 0.1657(3) 0.4751(3) 0.0255(6) Uani 1 d . . .
H2 H 0.829(4) 0.147(3) 0.435(3) 0.026(7) Uiso 1 d . . .
C3 C 0.6632(3) 0.0863(3) 0.5881(3) 0.0234(5) Uani 1 d . . .
H3 H 0.744(3) -0.006(3) 0.627(3) 0.027(7) Uiso 1 d . . .
C4 C 0.4866(3) 0.1313(3) 0.6381(3) 0.0214(5) Uani 1 d . . .
H4 H 0.438(3) 0.078(3) 0.718(3) 0.019(6) Uiso 1 d . . .
C5 C 0.3723(3) 0.2539(3) 0.5741(3) 0.0183(5) Uani 1 d . . .
C6 C 0.1836(3) 0.3058(3) 0.6248(3) 0.0188(5) Uani 1 d . . .
H6 H 0.113(3) 0.387(3) 0.584(3) 0.017(6) Uiso 1 d . . .
C7 C -0.1135(3) 0.2234(3) 0.8692(3) 0.0186(5) Uani 1 d . . .
H7 H -0.039(3) 0.146(3) 0.918(3) 0.015(6) Uiso 1 d . . .
C8 C -0.3018(3) 0.2588(3) 0.9181(3) 0.0187(5) Uani 1 d . . .
C9 C -0.3591(3) 0.1734(3) 1.0264(3) 0.0237(5) Uani 1 d . . .
H9 H -0.277(3) 0.092(3) 1.071(3) 0.023(7) Uiso 1 d . . .
C10 C -0.5377(3) 0.2043(3) 1.0655(3) 0.0261(6) Uani 1 d . . .
H10 H -0.579(4) 0.148(4) 1.135(3) 0.037(8) Uiso 1 d . . .
C11 C -0.6511(3) 0.3183(3) 0.9951(3) 0.0234(5) Uani 1 d . . .
H11 H -0.775(4) 0.347(3) 1.024(3) 0.026(7) Uiso 1 d . . .
C12 C -0.5829(3) 0.3998(3) 0.8893(3) 0.0210(5) Uani 1 d . . .
H12 H -0.657(4) 0.485(3) 0.841(3) 0.025 Uiso 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag -0.8971 1.1015 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N1 Ag1 N3 171.17(7) . 2_566 ?
N1 Ag1 N4 114.63(7) . 2_566 ?
N3 Ag1 N4 71.45(7) 2_566 2_566 ?
C5 N1 C1 117.2(2) . . ?
C5 N1 Ag1 125.91(15) . . ?
C1 N1 Ag1 116.50(16) . . ?
C6 N2 N3 113.09(19) . . ?
C7 N3 N2 111.79(19) . . ?
C7 N3 Ag1 118.10(15) . 2_566 ?
N2 N3 Ag1 129.99(14) . 2_566 ?
C12 N4 C8 117.4(2) . . ?
C12 N4 Ag1 130.53(16) . 2_566 ?
C8 N4 Ag1 112.06(14) . 2_566 ?
O1 N5 O3 120.3(2) . . ?
O1 N5 O2 119.6(2) . . ?
O3 N5 O2 120.1(2) . . ?
N1 C1 C2 123.0(2) . . ?
N1 C1 H1 115.5(14) . . ?
C2 C1 H1 121.4(14) . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 H2 126.0(18) . . ?
C1 C2 H2 114.5(18) . . ?
C2 C3 C4 118.2(2) . . ?
C2 C3 H3 120.8(15) . . ?
C4 C3 H3 120.8(15) . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 121.8(14) . . ?
C5 C4 H4 118.5(14) . . ?
N1 C5 C4 122.4(2) . . ?
N1 C5 C6 116.4(2) . . ?
C4 C5 C6 121.2(2) . . ?
N2 C6 C5 119.0(2) . . ?
N2 C6 H6 121.4(16) . . ?
C5 C6 H6 119.7(16) . . ?
N3 C7 C8 120.9(2) . . ?
N3 C7 H7 123.0(15) . . ?
C8 C7 H7 116.0(15) . . ?
N4 C8 C9 122.9(2) . . ?
N4 C8 C7 117.1(2) . . ?
C9 C8 C7 120.0(2) . . ?
C8 C9 C10 118.7(2) . . ?
C8 C9 H9 120.4(16) . . ?
C10 C9 H9 120.9(16) . . ?
C11 C10 C9 119.0(2) . . ?
C11 C10 H10 120.7(19) . . ?
C9 C10 H10 120.3(19) . . ?
C10 C11 C12 118.7(2) . . ?
C10 C11 H11 120.5(16) . . ?
C12 C11 H11 120.6(16) . . ?
N4 C12 C11 123.4(2) . . ?
N4 C12 H12 114.7(16) . . ?
C11 C12 H12 121.8(16) . . ?
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 N1 2.228(2) . ?
Ag1 N3 2.2638(19) 2_566 ?
Ag1 N4 2.4350(19) 2_566 ?
O1 N5 1.237(3) . ?
O2 N5 1.250(3) . ?
O3 N5 1.245(3) . ?
N1 C5 1.350(3) . ?
N1 C1 1.354(3) . ?
N2 C6 1.275(3) . ?
N2 N3 1.411(3) . ?
N3 C7 1.279(3) . ?
N3 Ag1 2.2637(19) 2_566 ?
N4 C12 1.339(3) . ?
N4 C8 1.346(3) . ?
N4 Ag1 2.4351(19) 2_566 ?
C1 C2 1.382(4) . ?
C1 H1 1.03(3) . ?
C2 C3 1.379(4) . ?
C2 H2 0.88(3) . ?
C3 C4 1.384(3) . ?
C3 H3 0.98(3) . ?
C4 C5 1.390(3) . ?
C4 H4 0.99(3) . ?
C5 C6 1.474(3) . ?
C6 H6 0.89(3) . ?
C7 C8 1.474(3) . ?
C7 H7 0.93(3) . ?
C8 C9 1.383(3) . ?
C9 C10 1.390(3) . ?
C9 H9 0.96(3) . ?
C10 C11 1.377(4) . ?
C10 H10 0.91(3) . ?
C11 C12 1.383(4) . ?
C11 H11 0.96(3) . ?
C12 H12 0.97(3) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Ag1 N1 C5 46.2(5) 2_566 . . . ?
N4 Ag1 N1 C5 178.41(18) 2_566 . . . ?
N3 Ag1 N1 C1 -141.3(4) 2_566 . . . ?
N4 Ag1 N1 C1 -9.1(2) 2_566 . . . ?
C6 N2 N3 C7 -175.9(2) . . . . ?
C6 N2 N3 Ag1 0.0(3) . . . 2_566 ?
C5 N1 C1 C2 -0.1(4) . . . . ?
Ag1 N1 C1 C2 -173.2(2) . . . . ?
N1 C1 C2 C3 -0.1(4) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C1 N1 C5 C4 0.1(3) . . . . ?
Ag1 N1 C5 C4 172.58(17) . . . . ?
C1 N1 C5 C6 179.7(2) . . . . ?
Ag1 N1 C5 C6 -7.8(3) . . . . ?
C3 C4 C5 N1 -0.1(4) . . . . ?
C3 C4 C5 C6 -179.6(2) . . . . ?
N3 N2 C6 C5 -177.93(19) . . . . ?
N1 C5 C6 N2 178.3(2) . . . . ?
C4 C5 C6 N2 -2.1(4) . . . . ?
N2 N3 C7 C8 -176.1(2) . . . . ?
Ag1 N3 C7 C8 7.5(3) 2_566 . . . ?
C12 N4 C8 C9 -0.8(3) . . . . ?
Ag1 N4 C8 C9 -179.02(19) 2_566 . . . ?
C12 N4 C8 C7 177.0(2) . . . . ?
Ag1 N4 C8 C7 -1.2(3) 2_566 . . . ?
N3 C7 C8 N4 -4.1(3) . . . . ?
N3 C7 C8 C9 173.9(2) . . . . ?
N4 C8 C9 C10 0.8(4) . . . . ?
C7 C8 C9 C10 -177.0(2) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C10 C11 C12 -0.9(4) . . . . ?
C8 N4 C12 C11 -0.1(4) . . . . ?
Ag1 N4 C12 C11 177.69(17) 2_566 . . . ?
C10 C11 C12 N4 1.0(4) . . . . ?
