#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:44:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179861 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/57/7015722.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_7015722
loop_
_publ_author_name
'Burrows, Andrew D.'
'Kelly, David J.'
'Mahon, Mary F.'
'Raithby, Paul R.'
'Richardson, Christopher'
'Stevenson, Anna J.'
_publ_section_title
;
 Silver coordination networks and cages based on a semi-rigid
 bis(isoxazolyl) ligand.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5483
_journal_page_last               5493
_journal_paper_doi               10.1039/c1dt10029g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C18 H20 Ag2 N4 O8'
_chemical_formula_weight         636.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3890(1)
_cell_length_b                   15.9620(3)
_cell_length_c                   17.7590(4)
_cell_measurement_reflns_used    19582
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     2094.55(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_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  0.0814
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39756
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    1.925
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.866
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0359
_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)+(0.0566P)²+1.2963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                1687
_reflns_number_total             2380
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10029g.txt
_cod_data_source_block           Compound-1-k07adb23
_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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      Pcab
_cod_database_code               7015722
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x-1/2, y, z-1/2'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.72332(5) 0.430406(18) 0.349259(18) 0.04015(15) Uani 1 1 d . . .
O1 O 0.7624(3) 0.32613(14) 0.49224(13) 0.0282(6) Uani 1 1 d . . .
N1 N 0.7377(4) 0.31393(19) 0.41470(16) 0.0276(7) Uani 1 1 d . . .
C1 C 0.8335(5) 0.2523(3) 0.60607(19) 0.0348(8) Uani 1 1 d . . .
H1A H 0.9330 0.2911 0.6170 0.052 Uiso 1 1 calc R . .
H1B H 0.8661 0.1959 0.6232 0.052 Uiso 1 1 calc R . .
H1C H 0.7240 0.2709 0.6323 0.052 Uiso 1 1 calc R . .
O2 O 0.5455(4) 0.54916(17) 0.34610(14) 0.0385(6) Uani 1 1 d . . .
N2 N 0.4491(4) 0.54955(19) 0.28818(16) 0.0297(7) Uani 1 1 d . . .
C2 C 0.7996(4) 0.2508(2) 0.52386(19) 0.0267(7) Uani 1 1 d . . .
O3 O 0.3634(4) 0.61382(18) 0.27046(16) 0.0461(7) Uani 1 1 d . . .
C3 C 0.7975(4) 0.1900(2) 0.46996(18) 0.0219(7) Uani 1 1 d . . .
O4 O 0.4399(4) 0.48622(18) 0.24828(16) 0.0484(7) Uani 1 1 d . . .
C4 C 0.7581(4) 0.2340(2) 0.40227(19) 0.0261(8) Uani 1 1 d . . .
C5 C 0.7398(5) 0.1995(3) 0.3238(2) 0.0357(9) Uani 1 1 d . . .
H5A H 0.6258 0.1684 0.3196 0.053 Uiso 1 1 calc R . .
H5B H 0.8414 0.1618 0.3132 0.053 Uiso 1 1 calc R . .
H5C H 0.7402 0.2457 0.2875 0.053 Uiso 1 1 calc R . .
C6 C 0.8318(4) 0.0977(2) 0.4786(2) 0.0255(7) Uani 1 1 d . . .
H6A H 0.9124 0.0888 0.5225 0.031 Uiso 1 1 calc R . .
H6B H 0.8959 0.0771 0.4333 0.031 Uiso 1 1 calc R . .
C7 C 0.5742(4) 0.0444(2) 0.55895(18) 0.0235(7) Uani 1 1 d . . .
H7 H 0.6244 0.0747 0.6000 0.028 Uiso 1 1 calc R . .
C8 C 0.6599(4) 0.0463(2) 0.48956(19) 0.0225(7) Uani 1 1 d . . .
C9 C 0.5850(4) 0.00137(19) 0.43052(19) 0.0251(7) Uani 1 1 d . . .
H9 H 0.6421 0.0017 0.3826 0.030 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
_geom_angle_publ_flag
N1 Ag1 O2 137.42(10) . . ?
N1 Ag1 O3 101.16(10) . 3_565 ?
O2 Ag1 O3 116.93(9) . 3_565 ?
C2 O1 N1 108.1(2) . . ?
C4 N1 O1 106.7(3) . . ?
C4 N1 Ag1 138.2(2) . . ?
O1 N1 Ag1 114.1(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 O2 Ag1 110.4(2) . . ?
O4 N2 O3 120.0(3) . . ?
O4 N2 O2 119.9(3) . . ?
O3 N2 O2 120.1(3) . . ?
O1 C2 C3 109.8(3) . . ?
O1 C2 C1 115.4(3) . . ?
C3 C2 C1 134.9(3) . . ?
N2 O3 Ag1 101.3(2) . 3_465 ?
C2 C3 C4 104.2(3) . . ?
C2 C3 C6 128.6(3) . . ?
C4 C3 C6 127.2(3) . . ?
N1 C4 C3 111.3(3) . . ?
N1 C4 C5 120.3(3) . . ?
C3 C4 C5 128.3(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 C8 113.6(3) . . ?
C3 C6 H6A 108.8 . . ?
C8 C6 H6A 108.8 . . ?
C3 C6 H6B 108.8 . . ?
C8 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C8 C7 C9 121.0(3) . 5_656 ?
C8 C7 H7 119.5 . . ?
C9 C7 H7 119.5 5_656 . ?
C9 C8 C7 118.6(3) . . ?
C9 C8 C6 121.0(3) . . ?
C7 C8 C6 120.4(3) . . ?
C8 C9 C7 120.4(3) . 5_656 ?
C8 C9 H9 119.8 . . ?
C7 C9 H9 119.8 5_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
Ag1 N1 2.195(3) . ?
Ag1 O2 2.307(3) . ?
Ag1 O3 2.468(3) 3_565 ?
O1 C2 1.355(4) . ?
O1 N1 1.403(4) . ?
N1 C4 1.303(5) . ?
C1 C2 1.482(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O2 N2 1.251(4) . ?
N2 O4 1.236(4) . ?
N2 O3 1.246(4) . ?
C2 C3 1.363(5) . ?
O3 Ag1 2.468(3) 3_465 ?
C3 C4 1.422(5) . ?
C3 C6 1.504(4) . ?
C4 C5 1.505(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C8 1.525(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.386(5) . ?
C7 C9 1.397(4) 5_656 ?
C7 H7 0.9500 . ?
C8 C9 1.386(5) . ?
C9 C7 1.397(4) 5_656 ?
C9 H9 0.9500 . ?
