#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:59:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180054 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/00/7050089.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_7050089
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            'C12 H10 Ag N5 O3'
_chemical_formula_weight         380.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 97.568(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7441(12)
_cell_length_b                   13.452(2)
_cell_length_c                   15.028(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      8.93
_cell_measurement_theta_min      5.74
_cell_volume                     1351.5(4)
_computing_data_collection       'MSC-Rigaku diff control'
_computing_data_reduction        texsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Rigaku AFC7S Diffractometer'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3284
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.509
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0347
_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)+(0.0056P)²+1.2435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                2565
_reflns_number_total             3019
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b500698h.txt
_cod_data_source_block           agab
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0056P)^2^+1.2435P] 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^)+(0.0056P)^2^+1.2435P] 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      P21/a
_cod_database_code               7050089
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 -0.75358(4) 0.13407(2) -0.237384(15) 0.02055(10) Uani 1 d . . .
O1 O -0.3716(4) 0.1775(2) -0.26984(16) 0.0257(5) Uani 1 d . . .
O2 O -0.3168(5) 0.0210(2) -0.28296(19) 0.0367(7) Uani 1 d . . .
O3 O -0.1234(4) 0.1086(3) -0.18563(18) 0.0398(8) Uani 1 d . . .
N1 N -0.6473(4) 0.1269(2) -0.09406(18) 0.0190(6) Uani 1 d . . .
N2 N -0.2515(5) 0.1612(3) 0.21230(19) 0.0278(7) Uani 1 d . . .
N3 N -0.2091(5) 0.1631(3) 0.30666(19) 0.0275(7) Uani 1 d . . .
N4 N 0.1528(4) 0.1239(2) 0.61831(18) 0.0183(6) Uani 1 d . . .
N5 N -0.2685(4) 0.1017(3) -0.24595(17) 0.0209(6) Uani 1 d . . .
C1 C -0.4737(5) 0.1720(3) -0.0642(2) 0.0205(7) Uani 1 d . . .
C2 C -0.3947(5) 0.1735(3) 0.0257(2) 0.0223(7) Uani 1 d . . .
C3 C -0.5011(5) 0.1297(2) 0.0888(2) 0.0191(7) Uani 1 d . . .
C4 C -0.6812(6) 0.0827(3) 0.0579(2) 0.0222(7) Uani 1 d . . .
C5 C -0.7476(5) 0.0827(3) -0.0342(2) 0.0218(7) Uani 1 d . . .
C6 C -0.4274(6) 0.1328(3) 0.1852(2) 0.0238(7) Uani 1 d . . .
C7 C -0.0378(6) 0.1299(3) 0.3359(2) 0.0221(7) Uani 1 d . . .
C8 C 0.0270(5) 0.1278(2) 0.4331(2) 0.0189(7) Uani 1 d . . .
C9 C 0.2119(5) 0.0881(3) 0.4678(2) 0.0223(7) Uani 1 d . . .
C10 C 0.2685(5) 0.0871(3) 0.5606(2) 0.0206(7) Uani 1 d . . .
C11 C -0.0257(5) 0.1635(3) 0.5843(2) 0.0195(7) Uani 1 d . . .
C12 C -0.0934(5) 0.1653(3) 0.4938(2) 0.0205(7) Uani 1 d . . .
H1 H -0.407(6) 0.200(3) -0.106(3) 0.025(10) Uiso 1 d . . .
H2 H -0.279(6) 0.203(3) 0.047(3) 0.028(11) Uiso 1 d . . .
H3 H -0.757(5) 0.056(3) 0.095(2) 0.013(9) Uiso 1 d . . .
H4 H -0.881(7) 0.050(3) -0.060(3) 0.036(12) Uiso 1 d . . .
H5 H -0.523(8) 0.121(3) 0.222(3) 0.048(15) Uiso 1 d . . .
H6 H 0.045(6) 0.107(3) 0.301(3) 0.019(10) Uiso 1 d . . .
H7 H 0.301(6) 0.059(3) 0.431(2) 0.020(10) Uiso 1 d . . .
H8 H 0.392(5) 0.064(3) 0.584(2) 0.007(8) Uiso 1 d . . .
H9 H -0.101(5) 0.191(3) 0.625(2) 0.009(8) Uiso 1 d . . .
H10 H -0.230(6) 0.193(3) 0.476(3) 0.029(11) 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 N4 173.45(11) . 1_454 ?
C5 N1 C1 118.3(3) . . ?
C5 N1 Ag1 123.7(2) . . ?
C1 N1 Ag1 117.9(2) . . ?
C6 N2 N3 112.8(3) . . ?
C7 N3 N2 113.5(3) . . ?
C10 N4 C11 117.8(3) . . ?
C10 N4 Ag1 123.5(2) . 1_656 ?
C11 N4 Ag1 118.5(2) . 1_656 ?
O2 N5 O3 121.7(3) . . ?
O2 N5 O1 118.5(3) . . ?
O3 N5 O1 119.9(3) . . ?
N1 C1 C2 122.6(3) . . ?
N1 C1 H1 117(2) . . ?
C2 C1 H1 121(3) . . ?
C1 C2 C3 119.4(3) . . ?
C1 C2 H2 124(3) . . ?
C3 C2 H2 116(3) . . ?
C4 C3 C2 118.0(3) . . ?
C4 C3 C6 120.6(3) . . ?
C2 C3 C6 121.4(3) . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H3 122(2) . . ?
C5 C4 H3 119(2) . . ?
N1 C5 C4 122.8(3) . . ?
N1 C5 H4 116(2) . . ?
C4 C5 H4 122(2) . . ?
N2 C6 C3 120.6(3) . . ?
N2 C6 H5 125(3) . . ?
C3 C6 H5 114(3) . . ?
N3 C7 C8 119.5(3) . . ?
N3 C7 H6 123(3) . . ?
C8 C7 H6 118(3) . . ?
C9 C8 C12 117.6(3) . . ?
C9 C8 C7 121.0(3) . . ?
C12 C8 C7 121.4(3) . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 H7 123(2) . . ?
C10 C9 H7 118(2) . . ?
N4 C10 C9 122.6(3) . . ?
N4 C10 H8 117(2) . . ?
C9 C10 H8 120(2) . . ?
N4 C11 C12 122.9(3) . . ?
N4 C11 H9 116(2) . . ?
C12 C11 H9 121(2) . . ?
C11 C12 C8 119.6(3) . . ?
C11 C12 H10 116(2) . . ?
C8 C12 H10 124(2) . . ?
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 2.181(3) . ?
Ag1 N4 2.182(3) 1_454 ?
O1 N5 1.260(4) . ?
O2 N5 1.243(4) . ?
O3 N5 1.247(3) . ?
N1 C5 1.334(4) . ?
N1 C1 1.342(4) . ?
N2 C6 1.262(5) . ?
N2 N3 1.409(4) . ?
N3 C7 1.262(5) . ?
N4 C10 1.336(4) . ?
N4 C11 1.354(4) . ?
N4 Ag1 2.182(3) 1_656 ?
C1 C2 1.386(4) . ?
C1 H1 0.91(4) . ?
C2 C3 1.393(5) . ?
C2 H2 0.89(4) . ?
C3 C4 1.393(5) . ?
C3 C6 1.469(4) . ?
C4 C5 1.398(4) . ?
C4 H3 0.88(4) . ?
C5 H4 1.03(4) . ?
C6 H5 0.92(5) . ?
C7 C8 1.469(4) . ?
C7 H6 0.87(4) . ?
C8 C9 1.393(5) . ?
C8 C12 1.393(5) . ?
C9 C10 1.396(4) . ?
C9 H7 0.95(4) . ?
C10 H8 0.92(3) . ?
C11 C12 1.376(4) . ?
C11 H9 0.92(3) . ?
C12 H10 1.00(4) . ?
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
N4 Ag1 N1 C5 -80.3(10) 1_454 . . . ?
N4 Ag1 N1 C1 101.5(9) 1_454 . . . ?
C6 N2 N3 C7 138.1(4) . . . . ?
C5 N1 C1 C2 0.5(5) . . . . ?
Ag1 N1 C1 C2 178.7(3) . . . . ?
N1 C1 C2 C3 -2.1(6) . . . . ?
C1 C2 C3 C4 2.1(5) . . . . ?
C1 C2 C3 C6 -177.6(3) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C6 C3 C4 C5 179.0(3) . . . . ?
C1 N1 C5 C4 1.0(5) . . . . ?
Ag1 N1 C5 C4 -177.1(3) . . . . ?
C3 C4 C5 N1 -0.9(6) . . . . ?
N3 N2 C6 C3 177.8(3) . . . . ?
C4 C3 C6 N2 168.9(4) . . . . ?
C2 C3 C6 N2 -11.4(6) . . . . ?
N2 N3 C7 C8 179.7(3) . . . . ?
N3 C7 C8 C9 177.5(4) . . . . ?
N3 C7 C8 C12 -2.6(6) . . . . ?
C12 C8 C9 C10 0.3(5) . . . . ?
C7 C8 C9 C10 -179.8(3) . . . . ?
C11 N4 C10 C9 0.0(5) . . . . ?
Ag1 N4 C10 C9 -175.0(3) 1_656 . . . ?
C8 C9 C10 N4 -0.8(6) . . . . ?
C10 N4 C11 C12 1.4(5) . . . . ?
Ag1 N4 C11 C12 176.6(3) 1_656 . . . ?
N4 C11 C12 C8 -1.9(6) . . . . ?
C9 C8 C12 C11 1.0(5) . . . . ?
C7 C8 C12 C11 -178.9(3) . . . . ?
