#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:11:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179279 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/99/4319926.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_4319926
loop_
_publ_author_name
'Shao-Liang Zheng'
'Ming-Liang Tong'
'Ruo-Wen Fu'
'Xiao-Ming Chen'
'Seik-Weng Ng'
_publ_contact_author
;
      Chen, Xiao-Ming
      School of Chemistry and Chemical Engineering
      Zhongshan University
      Guangzhou, 510275
      P. R. China
;
_publ_contact_author_email       cescxm@zsu.edu.cn
_publ_contact_author_fax         '86 20 84112245'
_publ_contact_author_phone       86-20-84113986
_publ_section_title
;
 Toward Designed Assembly of Microporous Coordination Networks Constructed
 from Silver(I)-Hexamethylenetetramine Layers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3562
_journal_page_last               3569
_journal_paper_doi               10.1021/ic001237z
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C13 H15 Ag N6 O6'
_chemical_formula_weight         459.18
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   23.026(7)
_cell_length_b                   6.5270(10)
_cell_length_c                   10.466(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     1572.9(8)
_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, 1995)'
_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 0.934
_diffrn_measured_fraction_theta_max 0.934
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1768
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_T_max  0.7070
_exptl_absorpt_correction_T_min  0.5921
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'ψ-scans (North et al., 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.0001(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0380
_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)+(0.0381P)²+0.0731P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                1220
_reflns_number_total             1685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001237z_4.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+0.0731P] 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^)+(0.0381P)^2^+0.0731P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4319926
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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 0.23434(2) 0.2500 0.14427(4) 0.03198(17) Uani 1 d S . .
O1 O 0.1365(2) 0.2500 0.0908(5) 0.090(3) Uani 1 d S . .
O2 O 0.1522(2) 0.2500 -0.1144(4) 0.0535(15) Uani 1 d S . .
O3 O -0.0246(4) 0.2500 -0.3923(7) 0.163(5) Uani 1 d S . .
O4 O -0.1080(3) 0.2500 -0.3126(6) 0.077(2) Uani 1 d S . .
O5 O -0.1304(2) 0.2500 0.1442(6) 0.0724(18) Uani 1 d S . .
O6 O -0.0553(3) 0.2500 0.2656(7) 0.081(2) Uani 1 d S . .
N1 N 0.2106(2) 0.2500 0.3671(4) 0.0250(11) Uani 1 d S . .
N2 N 0.1333(2) 0.2500 0.5265(4) 0.0269(12) Uani 1 d S . .
N3 N 0.22315(13) 0.0610(5) 0.5671(3) 0.0250(8) Uani 1 d . . .
N4 N -0.0556(4) 0.2500 -0.3025(8) 0.072(2) Uani 1 d S . .
N5 N -0.0782(3) 0.2500 0.1625(8) 0.0529(18) Uani 1 d S . .
C1 C 0.1465(3) 0.2500 0.3904(6) 0.0335(16) Uani 1 d S . .
H1 H 0.1293 0.1309 0.3520 0.080 Uiso 1 d R . .
C2 C 0.15885(16) 0.0681(7) 0.5845(4) 0.0303(10) Uani 1 d . . .
H2A H 0.1421 -0.0515 0.5459 0.080 Uiso 1 d R . .
H2B H 0.1496 0.0658 0.6739 0.080 Uiso 1 d R . .
C3 C 0.23498(18) 0.0662(6) 0.4280(3) 0.0280(9) Uani 1 d . . .
H3A H 0.2762 0.0647 0.4146 0.080 Uiso 1 d R . .
H3B H 0.2190 -0.0540 0.3884 0.080 Uiso 1 d R . .
C4 C 0.2472(2) 0.2500 0.6242(5) 0.0287(15) Uani 1 d S . .
H4A H 0.2887 0.2500 0.6149 0.080 Uiso 1 d SR . .
H4B H 0.2386 0.2500 0.7139 0.080 Uiso 1 d SR . .
C5 C 0.1207(3) 0.2500 -0.0217(6) 0.0368(16) Uani 1 d S . .
C6 C 0.0552(3) 0.2500 -0.0419(6) 0.0293(14) Uani 1 d S . .
C7 C 0.0309(3) 0.2500 -0.1636(6) 0.0378(16) Uani 1 d S . .
H7A H 0.0553 0.2500 -0.2381 0.080 Uiso 1 d SR . .
C8 C -0.0292(3) 0.2500 -0.1741(7) 0.0421(19) Uani 1 d S . .
C9 C -0.0658(3) 0.2500 -0.0717(9) 0.049(2) Uani 1 d S . .
H9A H -0.1071 0.2500 -0.0833 0.080 Uiso 1 d SR . .
C10 C -0.0403(3) 0.2500 0.0467(7) 0.0362(17) Uani 1 d S . .
C11 C 0.0192(3) 0.2500 0.0642(6) 0.0318(14) Uani 1 d S . .
H11A H 0.0353 0.2500 0.1488 0.080 Uiso 1 d SR . .
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
O1 Ag1 N3 108.39(9) . 2_554 ?
O1 Ag1 N3 108.39(9) . 8_665 ?
N3 Ag1 N3 115.97(15) 2_554 8_665 ?
O1 Ag1 N1 90.74(17) . . ?
N3 Ag1 N1 114.96(8) 2_554 . ?
N3 Ag1 N1 114.96(8) 8_665 . ?
C5 O1 Ag1 121.1(5) . . ?
C3 N1 C3 109.4(4) 7_565 . ?
C3 N1 C1 107.8(3) 7_565 . ?
C3 N1 C1 107.8(3) . . ?
C3 N1 Ag1 109.6(2) 7_565 . ?
C3 N1 Ag1 109.6(2) . . ?
C1 N1 Ag1 112.6(3) . . ?
C1 N2 C2 108.8(3) . 7_565 ?
C1 N2 C2 108.8(3) . . ?
C2 N2 C2 109.0(4) 7_565 . ?
C4 N3 C3 108.0(3) . . ?
C4 N3 C2 107.3(3) . . ?
C3 N3 C2 107.6(3) . . ?
C4 N3 Ag1 114.7(2) . 2 ?
C3 N3 Ag1 106.0(2) . 2 ?
C2 N3 Ag1 113.0(2) . 2 ?
O3 N4 O4 122.2(8) . . ?
O3 N4 C8 118.4(8) . . ?
O4 N4 C8 119.3(8) . . ?
O6 N5 O5 125.2(7) . . ?
O6 N5 C10 118.1(6) . . ?
O5 N5 C10 116.7(8) . . ?
N2 C1 N1 111.5(5) . . ?
N2 C2 N3 112.0(3) . . ?
N1 C3 N3 112.0(3) . . ?
N3 C4 N3 113.1(4) . 7_565 ?
O2 C5 O1 126.1(7) . . ?
O2 C5 C6 118.8(6) . . ?
O1 C5 C6 115.1(6) . . ?
C11 C6 C7 119.5(6) . . ?
C11 C6 C5 118.8(5) . . ?
C7 C6 C5 121.7(6) . . ?
C8 C7 C6 118.3(6) . . ?
C9 C8 C7 123.6(7) . . ?
C9 C8 N4 117.5(7) . . ?
C7 C8 N4 118.9(7) . . ?
C8 C9 C10 116.5(7) . . ?
C9 C10 C11 123.0(7) . . ?
C9 C10 N5 118.9(7) . . ?
C11 C10 N5 118.1(7) . . ?
C10 C11 C6 119.2(6) . . ?
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 O1 2.322(5) . ?
Ag1 N3 2.394(3) 2_554 ?
Ag1 N3 2.394(3) 8_665 ?
Ag1 N1 2.395(5) . ?
O1 C5 1.232(8) . ?
O2 C5 1.211(7) . ?
O3 N4 1.180(10) . ?
O4 N4 1.213(9) . ?
O5 N5 1.215(7) . ?
O6 N5 1.202(9) . ?
N1 C3 1.470(5) 7_565 ?
N1 C3 1.470(4) . ?
N1 C1 1.495(7) . ?
N2 C1 1.457(7) . ?
N2 C2 1.458(5) 7_565 ?
N2 C2 1.458(5) . ?
N3 C4 1.479(4) . ?
N3 C3 1.482(4) . ?
N3 C2 1.492(5) . ?
N3 Ag1 2.394(3) 2 ?
N4 C8 1.475(9) . ?
N5 C10 1.494(9) . ?
C4 N3 1.479(4) 7_565 ?
C5 C6 1.522(8) . ?
C6 C11 1.386(8) . ?
C6 C7 1.391(8) . ?
C7 C8 1.388(9) . ?
C8 C9 1.364(11) . ?
C9 C10 1.370(10) . ?
C10 C11 1.382(8) . ?
