#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:19:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179810 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/06/7010639.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_7010639
loop_
_publ_author_name
'Zheng, Shao-Liang'
'Tong, Ming-Liang'
'Zhu, Hai-Liang'
'Fang, Yue'
'Chen, Xiao-Ming'
_publ_section_title
;
 Syntheses and structures of three two-dimensional
 silver(I)--hexamethylenetetramine co-ordination polymers with new
 topological motifs
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2049
_journal_paper_doi               10.1039/b101539g
_journal_year                    2001
_chemical_formula_sum            'C20 H22 Ag2 N4 O6'
_chemical_formula_weight         630.16
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 120.81(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.066(17)
_cell_length_b                   10.856(7)
_cell_length_c                   18.750(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     4207(4)
_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 0.476
_diffrn_measured_fraction_theta_max 0.476
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5216
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.909
_exptl_absorpt_correction_T_max  0.7014
_exptl_absorpt_correction_T_min  0.4611
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'ψ-scans (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       0.00096(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0674P)²+5.9135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                3392
_reflns_number_total             5097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101539g.txt
_cod_data_source_block           complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0674P)^2^+5.9135P] 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^)+(0.0674P)^2^+5.9135P] 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      C2/c
_cod_database_code               7010639
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'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.32382(2) 0.03280(4) 0.56123(2) 0.04799(17) Uani 1 d . . .
Ag2 Ag 0.28366(2) 0.02861(4) 0.69087(2) 0.04345(16) Uani 1 d . . .
O11 O 0.3649(2) 0.2186(4) 0.6286(2) 0.0540(11) Uani 1 d . . .
O12 O 0.3907(2) 0.1001(4) 0.7375(3) 0.0556(11) Uani 1 d . . .
O13 O 0.4564(2) 0.1813(5) 0.8819(3) 0.0657(13) Uani 1 d . . .
H13 H 0.4229 0.1447 0.8336 0.120 Uiso 1 d R . .
C11 C 0.3902(2) 0.2041(6) 0.7040(3) 0.0423(13) Uani 1 d . . .
C12 C 0.4216(2) 0.3099(5) 0.7622(3) 0.0375(11) Uani 1 d . . .
C13 C 0.4525(3) 0.2940(6) 0.8486(3) 0.0430(13) Uani 1 d . . .
C14 C 0.4806(3) 0.3947(7) 0.9007(4) 0.0595(17) Uani 1 d . . .
H14A H 0.5017 0.3840 0.9597 0.080 Uiso 1 d R . .
C15 C 0.4776(3) 0.5097(7) 0.8687(5) 0.064(2) Uani 1 d . . .
H15A H 0.4979 0.5786 0.9051 0.080 Uiso 1 d R . .
C16 C 0.4451(4) 0.5268(6) 0.7830(5) 0.0652(19) Uani 1 d . . .
H16A H 0.4414 0.6077 0.7602 0.080 Uiso 1 d R . .
C17 C 0.4178(3) 0.4279(6) 0.7307(4) 0.0513(15) Uani 1 d . . .
H17A H 0.3963 0.4393 0.6716 0.080 Uiso 1 d R . .
O21 O 0.2041(2) -0.0776(5) 0.5811(3) 0.0673(13) Uani 1 d . . .
O22 O 0.2325(2) -0.0788(4) 0.4856(3) 0.0577(11) Uani 1 d . . .
O23 O 0.1764(2) -0.2195(4) 0.3609(2) 0.0551(11) Uani 1 d . . .
H23 H 0.2019 -0.1573 0.4095 0.120 Uiso 1 d R . .
C21 C 0.1977(3) -0.1136(5) 0.5147(4) 0.0456(13) Uani 1 d . . .
C22 C 0.1473(2) -0.2083(5) 0.4651(3) 0.0346(11) Uani 1 d . . .
C23 C 0.1392(2) -0.2568(5) 0.3918(3) 0.0388(12) Uani 1 d . . .
C24 C 0.0932(3) -0.3486(6) 0.3498(3) 0.0457(14) Uani 1 d . . .
H24A H 0.0885 -0.3837 0.3000 0.080 Uiso 1 d R . .
C25 C 0.0543(3) -0.3882(6) 0.3795(4) 0.0480(14) Uani 1 d . . .
H25A H 0.0231 -0.4522 0.3508 0.080 Uiso 1 d R . .
C26 C 0.0599(3) -0.3382(6) 0.4497(4) 0.0481(14) Uani 1 d . . .
H26A H 0.0317 -0.3644 0.4689 0.080 Uiso 1 d R . .
C27 C 0.1061(3) -0.2502(5) 0.4925(3) 0.0436(13) Uani 1 d . . .
H27A H 0.1102 -0.2157 0.5421 0.080 Uiso 1 d R . .
N1 N 0.32723(19) 0.1190(4) 0.4442(2) 0.0335(9) Uani 1 d . . .
N2 N 0.3101(2) 0.0994(4) 0.3042(2) 0.0340(9) Uani 1 d . . .
N3 N 0.2819(2) 0.2920(4) 0.3463(2) 0.0351(9) Uani 1 d . . .
N4 N 0.39579(19) 0.2348(4) 0.4065(2) 0.0360(10) Uani 1 d . . .
C31 C 0.3089(3) 0.0363(5) 0.3736(3) 0.0358(11) Uani 1 d . . .
H31A H 0.2662 0.0048 0.3540 0.080 Uiso 1 d R . .
H31B H 0.3383 -0.0322 0.3917 0.080 Uiso 1 d R . .
C32 C 0.2817(2) 0.2243(5) 0.4147(3) 0.0354(11) Uani 1 d . . .
H32A H 0.2931 0.2796 0.4601 0.080 Uiso 1 d R . .
H32B H 0.2387 0.1942 0.3955 0.080 Uiso 1 d R . .
C33 C 0.3933(2) 0.1691(5) 0.4734(3) 0.0373(12) Uani 1 d . . .
H33A H 0.4237 0.1022 0.4923 0.080 Uiso 1 d R . .
H33B H 0.4057 0.2241 0.5192 0.080 Uiso 1 d R . .
C34 C 0.3765(2) 0.1501(5) 0.3375(3) 0.0390(12) Uani 1 d . . .
H34A H 0.3782 0.1923 0.2937 0.080 Uiso 1 d R . .
H34B H 0.4068 0.0831 0.3556 0.080 Uiso 1 d R . .
C35 C 0.3494(3) 0.3363(5) 0.3780(3) 0.0404(12) Uani 1 d . . .
H35A H 0.3613 0.3924 0.4232 0.080 Uiso 1 d R . .
H35B H 0.3508 0.3802 0.3345 0.080 Uiso 1 d R . .
C36 C 0.2649(2) 0.2043(5) 0.2778(3) 0.0369(11) Uani 1 d . . .
H36A H 0.2219 0.1740 0.2573 0.080 Uiso 1 d R . .
H36B H 0.2654 0.2467 0.2332 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'
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
O22 Ag1 O11 144.57(16) . . ?
O22 Ag1 N1 96.39(15) . . ?
O11 Ag1 N1 87.42(14) . . ?
O22 Ag1 Ag2 83.63(13) . . ?
O11 Ag1 Ag2 78.37(11) . . ?
N1 Ag1 Ag2 154.25(10) . . ?
O21 Ag2 N2 103.42(18) . 6_556 ?
O21 Ag2 N3 91.44(17) . 7_556 ?
N2 Ag2 N3 125.77(14) 6_556 7_556 ?
O21 Ag2 O12 138.12(16) . . ?
N2 Ag2 O12 96.91(15) 6_556 . ?
N3 Ag2 O12 105.76(15) 7_556 . ?
O21 Ag2 Ag1 75.47(13) . . ?
N2 Ag2 Ag1 133.26(11) 6_556 . ?
N3 Ag2 Ag1 100.88(10) 7_556 . ?
O12 Ag2 Ag1 64.05(11) . . ?
C11 O11 Ag1 109.7(4) . . ?
C11 O12 Ag2 111.5(3) . . ?
C11 O12 O13 93.6(3) . . ?
Ag2 O12 O13 118.5(2) . . ?
C13 O13 O12 87.8(3) . . ?
O11 C11 O12 123.2(5) . . ?
O11 C11 C12 120.5(5) . . ?
O12 C11 C12 116.3(5) . . ?
C17 C12 C13 118.9(5) . . ?
C17 C12 C11 119.9(5) . . ?
C13 C12 C11 121.2(5) . . ?
O13 C13 C14 119.5(5) . . ?
O13 C13 C12 120.9(5) . . ?
C14 C13 C12 119.6(6) . . ?
C15 C14 C13 120.7(6) . . ?
C14 C15 C16 119.9(6) . . ?
C17 C16 C15 120.0(6) . . ?
C16 C17 C12 120.8(6) . . ?
C21 O21 Ag2 133.2(4) . . ?
C21 O22 Ag1 122.2(4) . . ?
C21 O22 O23 93.5(3) . . ?
Ag1 O22 O23 142.3(2) . . ?
C23 O23 O22 86.7(3) . . ?
O21 C21 O22 124.6(6) . . ?
O21 C21 C22 119.2(6) . . ?
O22 C21 C22 116.1(5) . . ?
C23 C22 C27 118.1(5) . . ?
C23 C22 C21 122.2(5) . . ?
C27 C22 C21 119.7(5) . . ?
O23 C23 C22 121.5(5) . . ?
O23 C23 C24 118.7(5) . . ?
C22 C23 C24 119.8(5) . . ?
C25 C24 C23 120.1(5) . . ?
C26 C25 C24 120.8(5) . . ?
C25 C26 C27 119.5(6) . . ?
C26 C27 C22 121.6(5) . . ?
C31 N1 C32 108.2(4) . . ?
C31 N1 C33 108.9(4) . . ?
C32 N1 C33 107.6(4) . . ?
C31 N1 Ag1 116.5(3) . . ?
C32 N1 Ag1 105.9(3) . . ?
C33 N1 Ag1 109.4(3) . . ?
C36 N2 C31 108.0(4) . . ?
C36 N2 C34 107.7(4) . . ?
C31 N2 C34 107.5(4) . . ?
C36 N2 Ag2 110.1(3) . 6 ?
C31 N2 Ag2 113.8(3) . 6 ?
C34 N2 Ag2 109.5(3) . 6 ?
C36 N3 C32 108.0(4) . . ?
C36 N3 C35 108.3(4) . . ?
C32 N3 C35 107.5(4) . . ?
C36 N3 Ag2 115.2(3) . 7_556 ?
C32 N3 Ag2 111.4(3) . 7_556 ?
C35 N3 Ag2 106.1(3) . 7_556 ?
C34 N4 C35 108.3(4) . . ?
C34 N4 C33 108.5(4) . . ?
C35 N4 C33 108.7(4) . . ?
N1 C31 N2 112.1(4) . . ?
N1 C32 N3 112.1(4) . . ?
N4 C33 N1 111.4(4) . . ?
N4 C34 N2 113.0(4) . . ?
N4 C35 N3 112.0(4) . . ?
N2 C36 N3 112.2(4) . . ?
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 O22 2.262(4) . ?
Ag1 O11 2.316(4) . ?
Ag1 N1 2.426(4) . ?
Ag1 Ag2 3.0417(13) . ?
Ag2 O21 2.279(4) . ?
Ag2 N2 2.338(4) 6_556 ?
Ag2 N3 2.376(4) 7_556 ?
Ag2 O12 2.387(4) . ?
O11 C11 1.230(6) . ?
O12 C11 1.288(7) . ?
O12 O13 2.495(6) . ?
O13 C13 1.356(7) . ?
C11 C12 1.495(7) . ?
C12 C17 1.394(8) . ?
C12 C13 1.404(7) . ?
C13 C14 1.389(8) . ?
C14 C15 1.372(10) . ?
C15 C16 1.393(10) . ?
C16 C17 1.374(9) . ?
O21 C21 1.235(7) . ?
O22 C21 1.272(7) . ?
O22 O23 2.527(6) . ?
O23 C23 1.355(6) . ?
C21 C22 1.495(7) . ?
C22 C23 1.390(7) . ?
C22 C27 1.404(7) . ?
C23 C24 1.394(8) . ?
C24 C25 1.380(8) . ?
C25 C26 1.364(8) . ?
C26 C27 1.371(8) . ?
N1 C31 1.468(6) . ?
N1 C32 1.481(6) . ?
N1 C33 1.494(6) . ?
N2 C36 1.474(6) . ?
N2 C31 1.483(6) . ?
N2 C34 1.492(7) . ?
N2 Ag2 2.338(4) 6 ?
N3 C36 1.479(6) . ?
N3 C32 1.481(6) . ?
N3 C35 1.493(7) . ?
N3 Ag2 2.376(4) 7_556 ?
N4 C34 1.456(6) . ?
N4 C35 1.461(7) . ?
N4 C33 1.470(6) . ?
