#------------------------------------------------------------------------------
#$Date: 2016-03-26 11:59:59 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180218 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/04/7110458.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7110458
loop_
_publ_author_name
'Tong, Ming-Liang'
'Zheng, Shao-Liang'
'Chen, Xiao-Ming'
_publ_section_title
;
 Two- and three-dimensional non-interpenetrating open-networks self-
 assembled by μ4-hexamethylenetetramine (hmt). Syntheses and structures
 of [Ag2(μ4-hmt)(SO4)(H2O)]·4H2O and
 [Ag2(μ4-hmt)(μ-O2CMe)]MeCO2·4.5H2O
;
_journal_issue                   6
_journal_name_full               'Chemical Communications'
_journal_page_first              561
_journal_paper_doi               10.1039/a900508k
_journal_year                    1999
_chemical_formula_sum            'C6 H22 Ag2 N4 O9 S'
_chemical_formula_weight         542.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                 91.64(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.362(6)
_cell_length_b                   18.813(13)
_cell_length_c                   12.552(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     1501.7(18)
_computing_cell_refinement       'SHELXTL Plus (Siemens, 1990)'
_computing_data_collection       'P3/R3 Nicolet (Nicolet XRD, 1980)'
_computing_data_reduction        'SHELXTL Plus (Siemens, 1990)'
_computing_molecular_graphics    'ORTEP-3 (Johnson, 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 0.500
_diffrn_measured_fraction_theta_max 0.500
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2177
_diffrn_reflns_theta_full        29.06
_diffrn_reflns_theta_max         29.06
_diffrn_reflns_theta_min         2.17
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.798
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   'y-scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_coef       0.0094(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2177
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0259
_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)+(0.0440P)²+3.0752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                2136
_reflns_number_total             2177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            900508ksup1.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+3.0752P] 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^)+(0.0440P)^2^+3.0752P] 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      Cc
_cod_database_code               7110458
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'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
Ag1 Ag -0.00399(5) 0.00861(2) 0.49078(4) 0.02644(12) Uani 1 d .
Ag2 Ag 0.51735(6) -0.22172(2) 0.26771(4) 0.02880(13) Uani 1 d .
S1 S 0.50215(18) 0.07467(7) 0.39203(9) 0.0188(2) Uani 1 d .
O1 O 0.2794(6) 0.0887(3) 0.4118(4) 0.0327(9) Uani 1 d .
O2 O 0.5226(8) 0.0416(3) 0.2869(3) 0.0349(9) Uani 1 d .
O3 O 0.6197(7) 0.1417(2) 0.3979(4) 0.0351(9) Uani 1 d .
O4 O 0.5882(8) 0.0262(3) 0.4720(4) 0.0368(10) Uani 1 d .
N1 N 0.0132(6) -0.0615(2) 0.3420(3) 0.0170(7) Uani 1 d .
N2 N 0.2074(6) -0.1542(2) 0.2546(3) 0.0159(7) Uani 1 d .
N3 N 0.0069(6) -0.0683(2) 0.1488(3) 0.0157(7) Uani 1 d .
N4 N -0.1749(6) -0.1577(2) 0.2524(3) 0.0165(7) Uani 1 d .
C1 C 0.0065(9) -0.0205(3) 0.2412(4) 0.0177(8) Uani 1 d .
H1A H 0.1261 0.0106 0.2392 0.080 Uiso 1 d R
H1B H -0.1182 0.0082 0.2381 0.080 Uiso 1 d R
C2 C -0.1714(7) -0.1086(3) 0.3424(4) 0.0173(8) Uani 1 d .
H2A H -0.2966 -0.0801 0.3392 0.080 Uiso 1 d R
H2B H -0.1709 -0.1351 0.4077 0.080 Uiso 1 d R
C3 C 0.2041(8) -0.1057(3) 0.3451(4) 0.0190(9) Uani 1 d .
H3A H 0.2100 -0.1326 0.4102 0.080 Uiso 1 d R
H3B H 0.3255 -0.0755 0.3443 0.080 Uiso 1 d R
C4 C 0.1985(8) -0.1121(3) 0.1547(4) 0.0180(8) Uani 1 d .
H4A H 0.2003 -0.1438 0.0947 0.080 Uiso 1 d R
H4B H 0.3198 -0.0819 0.1518 0.080 Uiso 1 d R
C5 C -0.1779(8) -0.1158(3) 0.1526(4) 0.0195(9) Uani 1 d .
H5A H -0.1786 -0.1474 0.0926 0.080 Uiso 1 d R
H5B H -0.3039 -0.0877 0.1482 0.080 Uiso 1 d R
C6 C 0.0191(9) -0.1997(2) 0.2562(4) 0.0194(8) Uani 1 d .
H6A H 0.0231 -0.2281 0.3197 0.080 Uiso 1 d R
H6B H 0.0192 -0.2312 0.1960 0.080 Uiso 1 d R
O1W O 0.4815(7) -0.3420(2) 0.2962(3) 0.0275(8) Uani 1 d .
H1WA H 0.3755 -0.3496 0.3172 0.080 Uiso 1 d R
H1WB H 0.5990 -0.3805 0.3201 0.050 Uiso 1 d R
O2W O 0.5638(9) 0.3763(3) 0.5879(4) 0.0444(12) Uani 1 d .
H2WA H 0.5170 0.3730 0.6550 0.080 Uiso 1 d R
H2WB H 0.5960 0.3408 0.6110 0.080 Uiso 1 d R
O3W O 0.4491(11) 0.2373(3) 0.5420(5) 0.0483(14) Uani 1 d .
H3WA H 0.4801 0.2096 0.4959 0.080 Uiso 1 d R
H3WB H 0.5048 0.2742 0.5487 0.080 Uiso 1 d R
O4W O 0.5299(12) -0.2226(3) 0.4871(6) 0.0551(17) Uani 1 d .
H4WA H 0.4187 -0.2034 0.5097 0.080 Uiso 1 d R
H4WB H 0.5377 -0.2652 0.5093 0.080 Uiso 1 d R
O5W O 0.4808(11) 0.0898(3) 0.0875(4) 0.0514(14) Uani 1 d .
H5WA H 0.4977 0.0822 0.0094 0.080 Uiso 1 d R
H5WB H 0.6258 0.1010 0.1028 0.080 Uiso 1 d 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'
S S 0.1246 0.1234 '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
N3 Ag1 N1 172.81(15) 2 .
N3 Ag1 O1 92.44(15) 2 .
N1 Ag1 O1 88.44(16) . .
O1W Ag2 N4 127.80(15) . 1_655
O1W Ag2 N2 117.09(15) . .
N4 Ag2 N2 115.10(14) 1_655 .
O4 S1 O3 108.9(3) . .
O4 S1 O2 108.3(3) . .
O3 S1 O2 110.6(3) . .
O4 S1 O1 110.0(3) . .
O3 S1 O1 109.2(3) . .
O2 S1 O1 109.8(3) . .
S1 O1 Ag1 130.6(3) . .
S1 O2 O5W 133.6(3) . .
S1 O3 O3W 112.3(3) . .
C2 N1 C3 108.5(4) . .
C2 N1 C1 108.3(4) . .
C3 N1 C1 108.7(4) . .
C2 N1 Ag1 106.7(3) . .
C3 N1 Ag1 111.2(3) . .
C1 N1 Ag1 113.3(3) . .
C3 N2 C6 108.8(4) . .
C3 N2 C4 108.9(4) . .
C6 N2 C4 108.1(4) . .
C3 N2 Ag2 108.3(3) . .
C6 N2 Ag2 111.6(3) . .
C4 N2 Ag2 111.1(3) . .
C1 N3 C4 108.9(4) . .
C1 N3 C5 109.0(4) . .
C4 N3 C5 108.6(4) . .
C1 N3 Ag1 112.6(3) . 2_554
C4 N3 Ag1 108.9(3) . 2_554
C5 N3 Ag1 108.8(3) . 2_554
C2 N4 C6 108.8(4) . .
C2 N4 C5 108.5(4) . .
C6 N4 C5 107.7(4) . .
C2 N4 Ag2 105.1(3) . 1_455
C6 N4 Ag2 115.5(3) . 1_455
C5 N4 Ag2 111.0(3) . 1_455
N3 C1 N1 110.8(4) . .
N4 C2 N1 111.9(4) . .
N2 C3 N1 111.3(4) . .
N3 C4 N2 110.7(4) . .
N3 C5 N4 111.0(4) . .
N4 C6 N2 111.8(4) . .
Ag2 O1W O3 106.06(18) . 3_445
Ag2 O1W O1 119.2(2) . 3_545
O3 O1W O1 106.8(2) 3_445 3_545
O1W O2W O3W 85.4(2) 2 .
O2W O3W O3 129.6(3) . .
O5W O4W O3W 104.0(3) 2 3_545
O2 O5W O4 101.9(2) . 2_554
O2 O5W O2W 98.6(2) . 4_454
O4 O5W O2W 116.6(3) 2_554 4_454
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.279(4) 2
Ag1 N1 2.292(4) .
Ag1 O1 2.571(5) .
Ag2 O1W 2.303(4) .
Ag2 N4 2.311(4) 1_655
Ag2 N2 2.347(4) .
S1 O4 1.452(5) .
S1 O3 1.467(4) .
S1 O2 1.468(4) .
S1 O1 1.469(4) .
N1 C2 1.471(6) .
N1 C3 1.471(6) .
N1 C1 1.481(6) .
N2 C3 1.459(6) .
N2 C6 1.472(7) .
N2 C4 1.483(6) .
N3 C1 1.468(6) .
N3 C4 1.472(6) .
N3 C5 1.478(6) .
N3 Ag1 2.279(4) 2_554
N4 C2 1.459(6) .
N4 C6 1.465(6) .
N4 C5 1.480(6) .
N4 Ag2 2.311(4) 1_455
O1W O3 2.681(6) 3_445
O1W O1 2.691(7) 3_545
O2 O5W 2.669(7) .
O3 O3W 2.792(8) .
O2W O1W 2.758(6) 2
O2W O3W 2.770(8) .
O4W O5W 2.818(8) 2
O4W O3W 2.838(10) 3_545
O5W O4 2.718(8) 2_554
O5W O2W 2.728(9) 4_454
