#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:02:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180409 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/78/7207880.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_7207880
loop_
_publ_author_name
'Chainok, Kittipong'
'Neville, Suzanne M.'
'Forsyth, Craig M.'
'Gee, William J.'
'Murray, Keith S.'
'Batten, Stuart R.'
_publ_section_title
;
 Supramolecular architecture of silver(I) coordination polymers containing
 polydentate N-donor ligands
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3717
_journal_paper_doi               10.1039/c2ce25225b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C10 H6 Ag2 Cl N8 O4, Cl O4'
_chemical_formula_sum            'C10 H6 Ag2 Cl2 N8 O8'
_chemical_formula_weight         652.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6189(9)
_cell_length_b                   11.2218(7)
_cell_length_c                   9.7123(6)
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      3.0
_cell_volume                     1702.30(18)
_computing_cell_refinement       'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_data_collection       'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_data_reduction        'Bruker Apex2 v2.0 (Bruker AXS, 2005)'
_computing_molecular_graphics
'X-Seed (Barbour, 2001) ORTEP (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 APEX CCD'
_diffrn_measurement_method       '0.5 deg frames in phi and omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5595
_diffrn_reflns_reduction_process
;
Lorentz and polarization correction applied
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    2.681
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1997'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.365
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.122
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1583
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0548P)²+7.3167P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                1482
_reflns_number_total             1583
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2ce25225b.txt
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7207880
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag -0.02269(4) -0.2500 0.26229(7) 0.0345(2) Uani 1 2 d S . .
Ag2 Ag 0.15217(4) 0.2500 0.12697(7) 0.0290(2) Uani 1 2 d S . .
Cl1 Cl -0.23179(14) -0.2500 0.2362(3) 0.0430(6) Uani 1 2 d SU . .
Cl2 Cl -0.11670(12) 0.2500 0.1944(2) 0.0293(5) Uani 1 2 d SU . .
O1 O -0.1645(5) -0.2500 0.3361(9) 0.073(3) Uani 1 2 d S . .
O2 O -0.2119(7) -0.2064(10) 0.1089(10) 0.064(3) Uani 0.50 1 d PU . -1
O3 O -0.3070(7) -0.2060(13) 0.2863(11) 0.085(5) Uani 0.50 1 d PU . -1
O4 O -0.2319(11) -0.3796(12) 0.2156(18) 0.107(5) Uani 0.50 1 d PU . -1
O5 O -0.1843(4) 0.2500 0.2911(7) 0.062(2) Uani 1 2 d SU A .
O6 O -0.1248(7) 0.1764(12) 0.0787(12) 0.055(3) Uani 0.50 1 d PU A -1
O7 O -0.0339(4) 0.2500 0.2581(7) 0.0491(19) Uani 1 2 d SU A .
O8 O -0.1228(7) 0.3742(10) 0.1545(14) 0.051(3) Uani 0.50 1 d PU A -1
N1 N 0.0532(3) -0.0829(4) 0.3430(5) 0.0313(11) Uani 1 1 d . . .
N2 N -0.0172(3) -0.0888(4) 0.0903(5) 0.0291(11) Uani 1 1 d . . .
N3 N 0.1381(3) 0.0828(4) 0.2780(5) 0.0312(12) Uani 1 1 d . . .
N4 N 0.0562(3) 0.0883(4) 0.0313(5) 0.0303(11) Uani 1 1 d . . .
C1 C 0.0892(4) -0.0811(6) 0.4679(7) 0.0344(14) Uani 1 1 d . . .
H1 H 0.0709 -0.1371 0.5351 0.041 Uiso 1 1 calc R . .
C2 C 0.1517(4) -0.0008(6) 0.5016(7) 0.0382(15) Uani 1 1 d . . .
H2 H 0.1783 -0.0016 0.5896 0.046 Uiso 1 1 calc R . .
C3 C 0.1742(4) 0.0807(6) 0.4034(7) 0.0386(15) Uani 1 1 d . . .
H3 H 0.2170 0.1379 0.4247 0.046 Uiso 1 1 calc R . .
C4 C 0.0788(4) -0.0002(5) 0.2562(6) 0.0277(13) Uani 1 1 d . . .
C5 C 0.0372(3) -0.0006(5) 0.1180(6) 0.0256(12) 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'
Cl Cl 0.1484 0.1585 '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
O1 Ag1 N1 112.14(16) . .
O1 Ag1 N1 112.14(16) . 8
N1 Ag1 N1 105.7(2) . 8
O1 Ag1 N2 104.00(18) . 8
N1 Ag1 N2 142.50(17) . 8
N1 Ag1 N2 67.87(16) 8 8
O1 Ag1 N2 104.00(18) . .
N1 Ag1 N2 67.87(16) . .
N1 Ag1 N2 142.50(17) 8 .
N2 Ag1 N2 94.5(2) 8 .
N3 Ag2 N3 103.3(3) . 8_565
N3 Ag2 O2 116.0(3) . 5
N3 Ag2 O2 138.0(3) 8_565 5
N3 Ag2 O2 138.0(3) . 4
N3 Ag2 O2 116.0(3) 8_565 4
O2 Ag2 O2 22.4(5) 5 4
N3 Ag2 N4 66.93(16) . .
N3 Ag2 N4 137.16(16) 8_565 .
O2 Ag2 N4 75.3(3) 5 .
O2 Ag2 N4 91.4(3) 4 .
N3 Ag2 N4 137.16(16) . 8_565
N3 Ag2 N4 66.93(16) 8_565 8_565
O2 Ag2 N4 91.4(3) 5 8_565
O2 Ag2 N4 75.3(3) 4 8_565
N4 Ag2 N4 91.6(2) . 8_565
O3 Cl1 O3 42.4(12) . 8
O3 Cl1 O2 130.4(7) . 8
O3 Cl1 O2 112.9(7) 8 8
O3 Cl1 O2 112.9(7) . .
O3 Cl1 O2 130.4(7) 8 .
O2 Cl1 O2 42.0(9) 8 .
O3 Cl1 O1 113.1(6) . .
O3 Cl1 O1 113.1(6) 8 .
O2 Cl1 O1 116.5(6) 8 .
O2 Cl1 O1 116.5(6) . .
O3 Cl1 O4 114.0(11) . .
O3 Cl1 O4 71.9(9) 8 .
O2 Cl1 O4 61.4(8) 8 .
O2 Cl1 O4 103.4(9) . .
O1 Cl1 O4 95.4(5) . .
O3 Cl1 O4 71.9(9) . 8
O3 Cl1 O4 114.0(11) 8 8
O2 Cl1 O4 103.4(9) 8 8
O2 Cl1 O4 61.4(8) . 8
O1 Cl1 O4 95.4(5) . 8
O4 Cl1 O4 164.3(13) . 8
O6 Cl2 O6 72.3(12) . 8_565
O6 Cl2 O5 117.7(6) . .
O6 Cl2 O5 117.7(6) 8_565 .
O6 Cl2 O7 115.4(5) . .
O6 Cl2 O7 115.4(5) 8_565 .
O5 Cl2 O7 112.8(4) . .
O6 Cl2 O8 38.0(6) . 8_565
O6 Cl2 O8 110.3(10) 8_565 8_565
O5 Cl2 O8 97.4(5) . 8_565
O7 Cl2 O8 100.1(5) . 8_565
O6 Cl2 O8 110.3(10) . .
O6 Cl2 O8 38.0(6) 8_565 .
O5 Cl2 O8 97.4(5) . .
O7 Cl2 O8 100.1(5) . .
O8 Cl2 O8 148.1(12) 8_565 .
Cl1 O1 Ag1 119.4(5) . .
Cl1 O2 Ag2 146.8(7) . 5
C4 N1 C1 116.3(5) . .
C4 N1 Ag1 120.1(4) . .
C1 N1 Ag1 121.8(4) . .
N4 N2 C5 118.0(5) 5 .
N4 N2 Ag1 126.1(4) 5 .
C5 N2 Ag1 115.5(4) . .
C4 N3 C3 115.1(5) . .
C4 N3 Ag2 121.0(4) . .
C3 N3 Ag2 122.1(4) . .
N2 N4 C5 117.3(5) 5 .
N2 N4 Ag2 126.5(4) 5 .
C5 N4 Ag2 115.8(4) . .
N1 C1 C2 121.8(6) . .
C1 C2 C3 117.2(6) . .
N3 C3 C2 122.5(6) . .
N1 C4 N3 127.1(5) . .
N1 C4 C5 116.2(5) . .
N3 C4 C5 116.7(5) . .
N2 C5 N4 124.7(5) . .
N2 C5 C4 117.5(5) . .
N4 C5 C4 117.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O1 2.328(8) .
Ag1 N1 2.353(5) .
Ag1 N1 2.353(5) 8
Ag1 N2 2.464(5) 8
Ag1 N2 2.464(5) .
Ag2 N3 2.392(5) .
Ag2 N3 2.392(5) 8_565
Ag2 O2 2.521(10) 5
Ag2 O2 2.521(10) 4
Ag2 N4 2.529(5) .
Ag2 N4 2.529(5) 8_565
Cl1 O3 1.364(10) .
Cl1 O3 1.364(10) 8
Cl1 O2 1.366(10) 8
Cl1 O2 1.366(10) .
Cl1 O1 1.430(8) .
Cl1 O4 1.469(14) .
Cl1 O4 1.469(14) 8
Cl2 O6 1.400(11) .
Cl2 O6 1.400(11) 8_565
Cl2 O5 1.413(7) .
Cl2 O7 1.433(6) .
Cl2 O8 1.450(10) 8_565
Cl2 O8 1.450(10) .
O2 Ag2 2.521(10) 5
N1 C4 1.315(7) .
N1 C1 1.338(8) .
N2 N4 1.329(7) 5
N2 C5 1.332(7) .
N3 C4 1.330(8) .
N3 C3 1.342(8) .
N4 N2 1.329(7) 5
N4 C5 1.339(7) .
C1 C2 1.367(9) .
C2 C3 1.367(9) .
C4 C5 1.492(8) .
