#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/27/7012743.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_7012743
loop_
_publ_author_name
'Caradoc-Davies, Paula L.'
'Hanton, Lyall R.'
_publ_section_title
;
 Molecular rectangles from metallomacrocycles: development of
 dibenzofuran ligands
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1754
_journal_paper_doi               10.1039/b300761h
_journal_year                    2003
_chemical_formula_moiety         '[Ag2(L)2](ClO4)2.3CH2Cl2'
_chemical_formula_sum            'C23.5 H17 Ag Cl4 N2 O5 S2'
_chemical_formula_weight         721.18
_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                81.954(5)
_cell_angle_beta                 72.710(5)
_cell_angle_gamma                81.553(5)
_cell_formula_units_Z            2
_cell_length_a                   9.666(5)
_cell_length_b                   10.113(5)
_cell_length_c                   14.921(5)
_cell_measurement_reflns_used    6951
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.28
_cell_volume                     1370.4(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      168(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10953
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.117
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0537
_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)+(0.1097P)²+2.7779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                4618
_reflns_number_total             5386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300761h.txt
_cod_data_source_block           Compound_1.3CH2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C23.50 H17 Ag Cl4 N2 O5 S2'
_cod_database_code               7012743
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6249(6) -0.3456(6) 0.4862(4) 0.0471(12) Uani 1 1 d . . .
H1 H 0.6495 -0.3248 0.5379 0.056 Uiso 1 1 calc R . .
C2 C 0.6987(6) -0.4578(6) 0.4429(4) 0.0462(12) Uani 1 1 d . . .
H2 H 0.7699 -0.5118 0.4657 0.055 Uiso 1 1 calc R . .
C3 C 0.6648(5) -0.4885(4) 0.3650(3) 0.0357(10) Uani 1 1 d . . .
C4 C 0.5586(6) -0.4055(5) 0.3338(4) 0.0398(10) Uani 1 1 d . . .
H4 H 0.5343 -0.4227 0.2811 0.048 Uiso 1 1 calc R . .
C5 C 0.4882(5) -0.2953(5) 0.3824(3) 0.0388(10) Uani 1 1 d . . .
H5 H 0.4159 -0.2402 0.3613 0.047 Uiso 1 1 calc R . .
C6 C 0.7162(5) -0.6152(5) 0.2055(3) 0.0389(10) Uani 1 1 d . . .
C7 C 0.6252(6) -0.6939(5) 0.1848(4) 0.0455(12) Uani 1 1 d . . .
H7 H 0.5815 -0.7594 0.2304 0.055 Uiso 1 1 calc R . .
C8 C 0.5985(6) -0.6761(6) 0.0960(4) 0.0515(14) Uani 1 1 d . . .
H8 H 0.5391 -0.7314 0.0835 0.062 Uiso 1 1 calc R . .
C9 C 0.6588(6) -0.5779(5) 0.0267(4) 0.0442(12) Uani 1 1 d . . .
H9 H 0.6400 -0.5669 -0.0316 0.053 Uiso 1 1 calc R . .
C10 C 0.7481(5) -0.4956(5) 0.0461(3) 0.0363(10) Uani 1 1 d . . .
C11 C 0.8296(5) -0.3838(5) -0.0044(3) 0.0369(10) Uani 1 1 d . . .
C12 C 0.8483(6) -0.3104(5) -0.0931(4) 0.0445(12) Uani 1 1 d . . .
H12 H 0.8028 -0.3303 -0.1357 0.053 Uiso 1 1 calc R . .
C13 C 0.9368(6) -0.2069(5) -0.1158(4) 0.0479(13) Uani 1 1 d . . .
H13 H 0.9514 -0.1579 -0.1748 0.057 Uiso 1 1 calc R . .
C14 C 1.0037(6) -0.1749(5) -0.0530(3) 0.0434(12) Uani 1 1 d . . .
H14 H 1.0617 -0.1046 -0.0706 0.052 Uiso 1 1 calc R . .
C15 C 0.9863(5) -0.2457(4) 0.0367(3) 0.0351(10) Uani 1 1 d . . .
C16 C 0.8980(5) -0.3495(4) 0.0581(3) 0.0319(9) Uani 1 1 d . . .
C17 C 0.7761(5) -0.5171(4) 0.1340(3) 0.0341(9) Uani 1 1 d . . .
C18 C 0.0527(5) 0.1401(4) 0.7942(3) 0.0343(9) Uani 1 1 d . . .
C19 C 0.2002(5) 0.1118(4) 0.7901(3) 0.0352(10) Uani 1 1 d . . .
H19 H 0.2346 0.1354 0.8370 0.042 Uiso 1 1 calc R . .
C20 C 0.2935(5) 0.0490(4) 0.7161(3) 0.0365(10) Uani 1 1 d . . .
H20 H 0.3915 0.0301 0.7139 0.044 Uiso 1 1 calc R . .
C21 C 0.1075(6) 0.0431(5) 0.6501(4) 0.0438(11) Uani 1 1 d . . .
H21 H 0.0759 0.0213 0.6014 0.053 Uiso 1 1 calc R . .
C22 C 0.0072(6) 0.1040(5) 0.7223(4) 0.0438(11) Uani 1 1 d . . .
H22 H -0.0904 0.1209 0.7231 0.053 Uiso 1 1 calc R . .
C24 C 0.0984(10) -0.4912(8) 0.3249(6) 0.082(2) Uani 1 1 d . . .
H24A H 0.0376 -0.4596 0.2832 0.099 Uiso 1 1 calc R . .
H24B H 0.0671 -0.5756 0.3590 0.099 Uiso 1 1 calc R . .
N1 N 0.5198(4) -0.2652(4) 0.4577(3) 0.0360(8) Uani 1 1 d . . .
N2 N 0.2489(4) 0.0133(4) 0.6458(3) 0.0365(8) Uani 1 1 d . . .
O12A O 0.3314(19) 0.019(3) 0.2627(14) 0.067(9) Uani 0.30(4) 1 d P . .
O11A O 0.1385(13) 0.1757(11) 0.3429(15) 0.078(6) Uani 0.51(3) 1 d P . .
O1 O 0.8672(3) -0.4297(3) 0.1428(2) 0.0338(7) Uani 1 1 d . . .
O11 O 0.1397(11) 0.1865(10) 0.4142(15) 0.077(7) Uani 0.49(3) 1 d P . .
O12 O 0.260(3) 0.099(2) 0.2652(9) 0.124(10) Uani 0.70(4) 1 d P . .
O13 O 0.2123(5) -0.0381(5) 0.4102(4) 0.0702(13) Uani 1 1 d . . .
O14 O 0.3787(5) 0.1200(5) 0.3745(4) 0.0710(13) Uani 1 1 d . . .
S1 S 0.75783(15) -0.63641(12) 0.31455(9) 0.0431(3) Uani 1 1 d . . .
S2 S -0.08417(13) 0.21425(12) 0.88654(9) 0.0400(3) Uani 1 1 d . . .
C23 C 0.4784(17) -0.0360(14) 0.0519(8) 0.066(4) Uani 0.50 1 d P A -1
H23A H 0.4439 -0.0366 -0.0028 0.079 Uiso 0.50 1 calc PR A -1
H23B H 0.4180 0.0327 0.0899 0.079 Uiso 0.50 1 calc PR A -1
Cl1 Cl 0.6324(10) -0.0099(9) 0.0223(8) 0.172(3) Uani 0.50 1 d P A -1
Cl2 Cl 0.4712(7) -0.1986(7) 0.1200(6) 0.135(3) Uani 0.50 1 d P A -1
Cl3 Cl 0.2812(3) -0.5195(4) 0.2566(2) 0.1200(10) Uani 1 1 d . . .
Cl4 Cl 0.0734(4) -0.3767(3) 0.4036(2) 0.1259(10) Uani 1 1 d . . .
Cl5 Cl 0.25355(14) 0.08489(14) 0.35677(10) 0.0483(3) Uani 1 1 d . . .
Ag1 Ag 0.39120(4) -0.11082(4) 0.54228(2) 0.04084(17) 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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
N1 C1 C2 123.5(5) . . ?
C1 C2 C3 118.8(5) . . ?
C4 C3 C2 118.4(4) . . ?
C4 C3 S1 124.5(4) . . ?
C2 C3 S1 117.1(4) . . ?
C3 C4 C5 119.0(5) . . ?
N1 C5 C4 123.0(5) . . ?
C7 C6 C17 116.2(5) . . ?
C7 C6 S1 123.0(4) . . ?
C17 C6 S1 120.8(4) . . ?
C6 C7 C8 121.0(5) . . ?
C9 C8 C7 121.4(5) . . ?
C8 C9 C10 118.8(5) . . ?
C9 C10 C17 118.8(5) . . ?
C9 C10 C11 136.3(5) . . ?
C17 C10 C11 104.8(4) . . ?
C16 C11 C12 119.2(5) . . ?
C16 C11 C10 105.4(4) . . ?
C12 C11 C10 135.4(5) . . ?
C13 C12 C11 118.1(5) . . ?
C14 C13 C12 121.7(5) . . ?
C13 C14 C15 121.6(5) . . ?
C16 C15 C14 115.9(5) . . ?
C16 C15 S2 122.2(4) . 2_656 ?
C14 C15 S2 121.6(4) . 2_656 ?
O1 C16 C15 124.4(4) . . ?
O1 C16 C11 112.2(4) . . ?
C15 C16 C11 123.4(4) . . ?
O1 C17 C10 112.5(4) . . ?
O1 C17 C6 123.9(4) . . ?
C10 C17 C6 123.6(5) . . ?
C22 C18 C19 118.3(4) . . ?
C22 C18 S2 116.4(4) . . ?
C19 C18 S2 125.3(4) . . ?
C20 C19 C18 119.1(5) . . ?
N2 C20 C19 122.7(5) . . ?
N2 C21 C22 123.4(5) . . ?
C21 C22 C18 119.1(5) . . ?
Cl4 C24 Cl3 112.9(5) . . ?
C5 N1 C1 117.3(4) . . ?
C5 N1 Ag1 122.2(3) . . ?
C1 N1 Ag1 120.1(3) . . ?
C21 N2 C20 117.4(4) . . ?
C21 N2 Ag1 120.6(3) . . ?
C20 N2 Ag1 121.4(3) . . ?
O12 O12A Cl5 57.8(10) . . ?
O11 O11A Cl5 75.8(9) . . ?
O11 O11A O12 127.8(11) . . ?
Cl5 O11A O12 53.2(8) . . ?
C16 O1 C17 105.1(4) . . ?
O11A O11 Cl5 60.8(8) . . ?
O12A O12 Cl5 83.6(11) . . ?
O12A O12 O11A 137.6(17) . . ?
Cl5 O12 O11A 55.8(10) . . ?
C6 S1 C3 101.6(2) . . ?
C18 S2 C15 103.4(2) . 2_656 ?
Cl1 C23 Cl2 106.4(11) . . ?
O12 Cl5 O11A 71.0(16) . . ?
O12 Cl5 O14 113.6(9) . . ?
O11A Cl5 O14 124.5(6) . . ?
O12 Cl5 O13 117.7(7) . . ?
O11A Cl5 O13 114.5(6) . . ?
O14 Cl5 O13 110.5(3) . . ?
O12 Cl5 O11 113.5(15) . . ?
O11A Cl5 O11 43.4(6) . . ?
O14 Cl5 O11 98.2(8) . . ?
O13 Cl5 O11 100.9(5) . . ?
O12 Cl5 O12A 38.6(7) . . ?
O11A Cl5 O12A 108.7(14) . . ?
O14 Cl5 O12A 98.3(7) . . ?
O13 Cl5 O12A 94.4(13) . . ?
O11 Cl5 O12A 151.9(13) . . ?
N2 Ag1 N1 169.43(14) . . ?
N2 Ag1 Ag1 92.95(11) . 2_656 ?
N1 Ag1 Ag1 96.24(11) . 2_656 ?
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
C1 N1 1.338(7) . ?
C1 C2 1.381(8) . ?
C2 C3 1.382(7) . ?
C3 C4 1.377(7) . ?
C3 S1 1.769(5) . ?
C4 C5 1.393(7) . ?
C5 N1 1.332(6) . ?
C6 C7 1.392(8) . ?
C6 C17 1.401(7) . ?
C6 S1 1.767(5) . ?
C7 C8 1.406(9) . ?
C8 C9 1.385(8) . ?
C9 C10 1.395(7) . ?
C10 C17 1.398(7) . ?
C10 C11 1.462(7) . ?
C11 C16 1.397(7) . ?
C11 C12 1.399(7) . ?
C12 C13 1.391(8) . ?
C13 C14 1.381(8) . ?
C14 C15 1.402(7) . ?
C15 C16 1.394(7) . ?
C15 S2 1.773(5) 2_656 ?
C16 O1 1.379(5) . ?
C17 O1 1.380(6) . ?
C18 C22 1.384(7) . ?
C18 C19 1.397(7) . ?
C18 S2 1.768(5) . ?
C19 C20 1.368(6) . ?
C20 N2 1.356(6) . ?
C21 N2 1.340(7) . ?
C21 C22 1.368(7) . ?
C24 Cl4 1.705(9) . ?
C24 Cl3 1.762(10) . ?
N1 Ag1 2.151(4) . ?
N2 Ag1 2.150(4) . ?
O12A O12 0.987(17) . ?
O12A Cl5 1.572(14) . ?
O11A O11 1.088(16) . ?
O11A Cl5 1.381(10) . ?
O11A O12 1.58(3) . ?
O11 Cl5 1.535(12) . ?
O12 Cl5 1.338(9) . ?
O13 Cl5 1.422(5) . ?
O14 Cl5 1.416(4) . ?
S2 C15 1.773(5) 2_656 ?
C23 Cl1 1.474(17) . ?
C23 Cl2 1.806(16) . ?
Ag1 Ag1 3.1711(13) 2_656 ?
