#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:46:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179814 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/10/7011033.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_7011033
loop_
_publ_author_name
'Shao-Liang Zheng'
'Ming-Liang Tong'
'Xiao-Ming Chen'
'Seik Weng Ng'
_publ_section_title
;
 Self-assembly of new three-dimensional molecular architectures
 constructed from silver(I)--hexamethylenetetramine layers with
 supramolecular interactions
;
_journal_issue                   3
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              360
_journal_page_last               364
_journal_paper_doi               10.1039/b106925j
_journal_year                    2002
_chemical_formula_sum            'C22 H44 Ag4 N12 O11'
_chemical_formula_weight         1084.17
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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            2
_cell_length_a                   10.588(4)
_cell_length_b                   23.728(12)
_cell_length_c                   6.3740(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     1601.4(10)
_computing_cell_refinement       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXTL V. 5.0 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Siemens R3m'
_diffrn_measurement_method       'ω scan'
_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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1999
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.487
_exptl_absorpt_correction_T_max  0.5867
_exptl_absorpt_correction_T_min  0.3077
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.437
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       0.0005(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1906
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0499
_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)+(0.0860P)²+4.3002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1424
_reflns_number_gt                1509
_reflns_number_total             1906
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106925j.txt
_cod_data_source_block           complex_3
_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 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^)+(0.0860P)^2^+4.3002P] 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^)+(0.0860P)^2^+4.3002P] 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      Pnnm
_cod_database_code               7011033
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
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 0.69823(5) 0.21042(3) 0.0000 0.0267(2) Uani 1 d S . .
Ag2 Ag 0.61721(9) 0.45706(4) 0.0000 0.0565(3) Uani 1 d S . .
O1 O 1.2748(7) 0.0958(3) 0.0000 0.079(4) Uani 1 d S . .
O2 O 1.1071(7) 0.1489(3) 0.0000 0.086(4) Uani 1 d S . .
O3 O 0.8305(5) 0.12805(19) 0.1730(8) 0.0446(12) Uani 1 d . . .
N1 N 0.5674(4) 0.20130(18) -0.3062(7) 0.0223(9) Uani 1 d . . .
N2 N 0.4481(7) 0.1298(3) -0.5000 0.0283(15) Uani 1 d S . .
N3 N 0.3742(6) 0.2271(3) -0.5000 0.0228(13) Uani 1 d S . .
C1 C 1.1583(8) 0.1031(3) 0.0000 0.0274(17) Uani 1 d S . .
C2 C 0.8653(7) 0.1077(3) 0.0000 0.0249(16) Uani 1 d S . .
C3 C 1.1304(7) -0.0032(3) 0.0000 0.0248(16) Uani 1 d S . .
H3A H 1.2209 -0.0058 0.0000 0.080 Uiso 1 d SR . .
C4 C 1.0731(7) 0.0507(3) 0.0000 0.0231(15) Uani 1 d S . .
C5 C 0.9420(7) 0.0539(3) 0.0000 0.0224(15) Uani 1 d S . .
C6 C 0.5233(5) 0.1409(2) -0.3120(9) 0.0278(12) Uani 1 d . . .
H6A H 0.4734 0.1331 -0.1897 0.080 Uiso 1 d R . .
H6B H 0.5954 0.1164 -0.3097 0.080 Uiso 1 d R . .
C7 C 0.3380(7) 0.1661(3) -0.5000 0.0264(17) Uani 1 d S . .
H7A H 0.2877 0.1582 -0.3782 0.080 Uiso 1 d R . .
C8 C 0.4536(5) 0.2381(2) -0.3111(8) 0.0239(11) Uani 1 d . . .
H8A H 0.4797 0.2768 -0.3116 0.080 Uiso 1 d R . .
H8B H 0.4041 0.2317 -0.1871 0.080 Uiso 1 d R . .
C9 C 0.6417(7) 0.2120(4) -0.5000 0.0253(16) Uani 1 d S . .
H9A H 0.7149 0.1881 -0.5000 0.080 Uiso 1 d SR . .
H9B H 0.6700 0.2504 -0.5000 0.080 Uiso 1 d SR . .
N4 N 0.5237(8) 0.3773(3) 0.0000 0.046(2) Uani 1 d S . .
H4A H 0.4394 0.3824 0.0000 0.150 Uiso 1 d SR . .
H4B H 0.5465 0.3579 -0.1153 0.150 Uiso 1 d R . .
N5 N 0.7184(11) 0.5334(4) 0.0000 0.059(3) Uani 1 d S . .
H5A H 0.7673 0.5352 0.1153 0.150 Uiso 1 d R . .
H5B H 0.6637 0.5625 0.0000 0.150 Uiso 1 d SR . .
O1W O 0.958(4) 0.493(2) 0.0000 0.199(19) Uani 0.50 d SPU . .
H1WA H 0.9736 0.4722 -0.1044 0.150 Uiso 0.50 d PR . .
O2W O 0.9352(18) 0.4853(7) -0.316(5) 0.188(12) Uani 0.50 d PU . .
H2WA H 0.9675 0.4779 -0.5000 0.150 Uiso 1 d SR . .
H2WB H 0.9781 0.5154 -0.3065 0.150 Uiso 0.50 d PR . .
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
N3 Ag1 N1 120.47(12) 7_666 . ?
N3 Ag1 N1 120.47(12) 7_666 6 ?
N1 Ag1 N1 108.6(2) . 6 ?
N5 Ag2 N4 177.0(4) . . ?
N5 Ag2 Ag2 81.2(3) . 5_665 ?
N4 Ag2 Ag2 101.7(2) . 5_665 ?
C9 N1 C8 108.2(5) . . ?
C9 N1 C6 107.8(5) . . ?
C8 N1 C6 107.8(4) . . ?
C9 N1 Ag1 110.8(3) . . ?
C8 N1 Ag1 115.5(3) . . ?
C6 N1 Ag1 106.5(3) . . ?
C7 N2 C6 109.3(4) . . ?
C7 N2 C6 109.3(4) . 6_554 ?
C6 N2 C6 110.0(6) . 6_554 ?
C8 N3 C8 107.7(6) . 6_554 ?
C8 N3 C7 108.2(4) . . ?
C8 N3 C7 108.2(4) 6_554 . ?
C8 N3 Ag1 109.4(3) . 7_565 ?
C8 N3 Ag1 109.4(3) 6_554 7_565 ?
C7 N3 Ag1 113.7(4) . 7_565 ?
O2 C1 O1 124.6(8) . . ?
O2 C1 C4 117.6(8) . . ?
O1 C1 C4 117.9(7) . . ?
O3 C2 O3 122.3(7) 6 . ?
O3 C2 C5 118.7(4) 6 . ?
O3 C2 C5 118.7(4) . . ?
C4 C3 C5 122.1(7) . 5_755 ?
C5 C4 C3 118.6(7) . . ?
C5 C4 C1 122.8(7) . . ?
C3 C4 C1 118.7(7) . . ?
C4 C5 C3 119.3(7) . 5_755 ?
C4 C5 C2 125.6(7) . . ?
C3 C5 C2 115.0(7) 5_755 . ?
N2 C6 N1 111.1(4) . . ?
N2 C7 N3 111.6(6) . . ?
N1 C8 N3 111.8(4) . . ?
N1 C9 N1 112.4(6) 6_554 . ?
Ag2 N4 O3 111.3(3) . 7_565 ?
Ag2 N4 O3 111.3(3) . 4_455 ?
O3 N4 O3 91.0(3) 7_565 4_455 ?
Ag2 N5 O3 122.5(3) . 3_655 ?
Ag2 N5 O3 122.5(3) . 8_765 ?
O3 N5 O3 84.2(3) 3_655 8_765 ?
Ag2 N5 O2W 93.3(4) . 6 ?
O3 N5 O2W 87.5(5) 3_655 6 ?
O3 N5 O2W 141.7(5) 8_765 6 ?
O2W O2W O2W 56.7(9) 2_765 5_764 ?
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 N3 2.381(6) 7_666 ?
Ag1 N1 2.403(4) . ?
Ag1 N1 2.403(4) 6 ?
Ag2 N5 2.104(10) . ?
Ag2 N4 2.135(8) . ?
Ag2 Ag2 3.211(2) 5_665 ?
O1 C1 1.246(11) . ?
O2 C1 1.214(11) . ?
O3 C2 1.259(6) . ?
N1 C9 1.486(6) . ?
N1 C8 1.488(6) . ?
N1 C6 1.507(7) . ?
N2 C7 1.449(10) . ?
N2 C6 1.463(7) . ?
N2 C6 1.463(7) 6_554 ?
N3 C8 1.492(6) . ?
N3 C8 1.492(6) 6_554 ?
N3 C7 1.498(10) . ?
N3 Ag1 2.381(6) 7_565 ?
C1 C4 1.538(11) . ?
C2 O3 1.259(6) 6 ?
C2 C5 1.512(10) . ?
C3 C4 1.416(10) . ?
C3 C5 1.425(10) 5_755 ?
C4 C5 1.391(11) . ?
C5 C3 1.425(10) 5_755 ?
C9 N1 1.486(6) 6_554 ?
N4 O3 2.923(8) 7_565 ?
N4 O3 2.923(8) 4_455 ?
N5 O3 3.107(9) 3_655 ?
N5 O3 3.107(9) 8_765 ?
N5 O2W 3.26(3) 6 ?
O1W O1W 0.95(9) 5_765 ?
O2W O2W 1.54(4) 2_765 ?
O2W O2W 2.81(6) 5_764 ?
