#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:18:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179623 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/87/4508785.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_4508785
loop_
_publ_author_name
'Lü, Xing-Qiang'
'Qiao, Yu-Qin'
'He, Jian-Rong'
'Pan, Mei'
'Kang, Bei-Sheng'
'Su, Cheng-Yong'
_publ_section_title
;
 Triple-Stranded Helical and Plywood-Like Arrays:  Two Uncommon
 Framework Isomers Based on the Common One-Dimensional Chain Structures
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1910
_journal_paper_doi               10.1021/cg060240b
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C23 H24 Ag N7 O8'
_chemical_formula_weight         634.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 113.061(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.256(7)
_cell_length_b                   11.091(5)
_cell_length_c                   15.798(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2621(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker 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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15212
_diffrn_reflns_theta_full        27.03
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.8927
_exptl_absorpt_correction_T_min  0.6769
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0907P)²+1.5280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1991
_reflns_number_gt                2682
_reflns_number_total             5696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060240bsup1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2620.6(19)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4508785
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.48343(4) 0.85580(6) 0.03458(4) 0.0975(3) Uani 1 1 d .
N1 N 0.4227(3) 0.9882(5) 0.0850(4) 0.0850(16) Uani 1 1 d .
N2 N 0.3211(3) 1.1068(5) 0.0971(3) 0.0679(13) Uani 1 1 d .
N3 N 0.0888(3) 1.2631(4) 0.1335(3) 0.0593(12) Uani 1 1 d .
N4 N 0.1224(3) 1.8036(4) 0.3345(3) 0.0572(11) Uani 1 1 d .
N5 N 0.3531(4) 2.0912(6) 0.5052(4) 0.100(2) Uani 1 1 d .
N6 N 0.4598(4) 2.2073(6) 0.5049(4) 0.0847(16) Uani 1 1 d .
N7 N 0.3157(3) 1.4272(7) 0.2737(5) 0.0789(15) Uani 1 1 d .
O1 O 0.0825(3) 1.3829(3) 0.0131(3) 0.0658(10) Uani 1 1 d .
O2 O 0.1002(3) 1.2004(4) 0.2775(3) 0.0825(13) Uani 1 1 d .
O3 O 0.0984(3) 1.8671(3) 0.1885(3) 0.0727(11) Uani 1 1 d .
O4 O 0.1373(3) 1.6835(4) 0.4588(3) 0.0820(12) Uani 1 1 d .
O5 O 0.3072(4) 1.4741(7) 0.2020(4) 0.126(2) Uani 1 1 d .
O6 O 0.2977(5) 1.3183(7) 0.2730(5) 0.136(2) Uani 1 1 d .
O7 O 0.3369(4) 1.4865(6) 0.3433(4) 0.120(2) Uani 1 1 d .
C1 C 0.4590(4) 1.0524(8) 0.1646(5) 0.092(2) Uani 1 1 d .
H1A H 0.5179 1.0468 0.2068 0.110 Uiso 1 1 calc R
C2 C 0.3971(4) 1.1243(6) 0.1729(5) 0.083(2) Uani 1 1 d .
H2A H 0.4045 1.1765 0.2214 0.100 Uiso 1 1 calc R
C3 C 0.3393(4) 1.0248(6) 0.0444(5) 0.0813(19) Uani 1 1 d .
H3A H 0.2990 0.9977 -0.0124 0.098 Uiso 1 1 calc R
C4 C 0.2347(4) 1.1655(5) 0.0769(4) 0.0659(15) Uani 1 1 d .
H4A H 0.2040 1.1762 0.0110 0.079 Uiso 1 1 calc R
H4B H 0.2444 1.2446 0.1054 0.079 Uiso 1 1 calc R
C5 C 0.1773(4) 1.0916(5) 0.1123(5) 0.0777(19) Uani 1 1 d .
H5A H 0.2077 1.0834 0.1785 0.093 Uiso 1 1 calc R
H5B H 0.1705 1.0114 0.0858 0.093 Uiso 1 1 calc R
C6 C 0.0846(4) 1.1454(5) 0.0902(5) 0.0748(18) Uani 1 1 d .
H6A H 0.0540 1.1539 0.0240 0.090 Uiso 1 1 calc R
H6B H 0.0501 1.0905 0.1111 0.090 Uiso 1 1 calc R
C7 C 0.0879(3) 1.3721(4) 0.0897(4) 0.0514(13) Uani 1 1 d .
C8 C 0.0950(3) 1.4680(5) 0.1597(3) 0.0484(12) Uani 1 1 d .
C9 C 0.0957(3) 1.5924(5) 0.1498(3) 0.0484(12) Uani 1 1 d .
H9A H 0.0902 1.6297 0.0951 0.058 Uiso 1 1 calc R
C10 C 0.1053(3) 1.6558(4) 0.2284(3) 0.0473(12) Uani 1 1 d .
C11 C 0.1081(3) 1.7885(5) 0.2426(4) 0.0547(13) Uani 1 1 d .
C12 C 0.1264(3) 1.6946(6) 0.3794(4) 0.0589(14) Uani 1 1 d .
C13 C 0.1131(3) 1.5997(5) 0.3093(3) 0.0494(12) Uani 1 1 d .
C14 C 0.1101(3) 1.4769(5) 0.3170(4) 0.0543(13) Uani 1 1 d .
H14A H 0.1137 1.4398 0.3711 0.065 Uiso 1 1 calc R
C15 C 0.1014(3) 1.4121(5) 0.2404(4) 0.0512(12) Uani 1 1 d .
C16 C 0.0978(3) 1.2787(5) 0.2236(5) 0.0607(15) Uani 1 1 d .
C17 C 0.1377(4) 1.9199(6) 0.3798(4) 0.0718(17) Uani 1 1 d .
H17A H 0.1182 1.9175 0.4304 0.086 Uiso 1 1 calc R
H17B H 0.1029 1.9809 0.3366 0.086 Uiso 1 1 calc R
C18 C 0.2390(5) 1.9540(8) 0.4169(6) 0.108(3) Uani 1 1 d .
H18A H 0.2745 1.8848 0.4480 0.129 Uiso 1 1 calc R
H18B H 0.2549 1.9742 0.3654 0.129 Uiso 1 1 calc R
C19 C 0.2595(5) 2.0510(8) 0.4775(5) 0.106(3) Uani 1 1 d .
H19A H 0.2495 2.0279 0.5320 0.128 Uiso 1 1 calc R
H19B H 0.2197 2.1176 0.4486 0.128 Uiso 1 1 calc R
C20 C 0.4287(5) 2.0568(8) 0.5758(5) 0.104(3) Uani 1 1 d .
H20A H 0.4344 1.9943 0.6169 0.125 Uiso 1 1 calc R
C21 C 0.4932(5) 2.1292(7) 0.5750(5) 0.092(2) Uani 1 1 d .
H21A H 0.5525 2.1263 0.6165 0.110 Uiso 1 1 calc R
C22 C 0.3745(5) 2.1814(8) 0.4631(5) 0.095(2) Uani 1 1 d .
H22A H 0.3348 2.2209 0.4112 0.114 Uiso 1 1 calc R
C23 C 0.3092(4) 0.7603(6) -0.2104(5) 0.0759(18) Uani 1 1 d .
H23A H 0.3684 0.7678 -0.1636 0.114 Uiso 1 1 calc R
H23B H 0.2767 0.7003 -0.1924 0.114 Uiso 1 1 calc R
H23C H 0.2788 0.8363 -0.2184 0.114 Uiso 1 1 calc R
O8 O 0.3145(7) 0.7268(13) -0.2917(10) 0.249(5) Uani 1 1 d .
H8 H 0.3619 0.7508 -0.2927 0.373 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_3
N1 Ag1 N6 172.6(2) 2_635
C3 N1 C1 106.2(5) .
C3 N1 Ag1 125.4(5) .
C1 N1 Ag1 128.3(4) .
C3 N2 C2 107.4(5) .
C3 N2 C4 126.3(5) .
C2 N2 C4 126.3(5) .
C16 N3 C7 112.3(4) .
C16 N3 C6 124.0(5) .
C7 N3 C6 123.7(5) .
C11 N4 C12 112.6(4) .
C11 N4 C17 123.3(5) .
C12 N4 C17 124.0(5) .
C22 N5 C20 107.2(6) .
C22 N5 C19 121.5(7) .
C20 N5 C19 131.1(6) .
C22 N6 C21 106.3(6) .
C22 N6 Ag1 121.5(5) 2_665
C21 N6 Ag1 132.0(4) 2_665
O5 N7 O7 120.5(8) .
O5 N7 O6 118.2(7) .
O7 N7 O6 121.2(7) .
C2 C1 N1 109.5(6) .
C2 C1 H1A 125.2 .
N1 C1 H1A 125.2 .
C1 C2 N2 106.9(6) .
C1 C2 H2A 126.6 .
N2 C2 H2A 126.6 .
N1 C3 N2 110.0(6) .
N1 C3 H3A 125.0 .
N2 C3 H3A 125.0 .
N2 C4 C5 110.9(5) .
N2 C4 H4A 109.5 .
C5 C4 H4A 109.5 .
N2 C4 H4B 109.5 .
C5 C4 H4B 109.5 .
H4A C4 H4B 108.0 .
C4 C5 C6 113.6(5) .
C4 C5 H5A 108.8 .
C6 C5 H5A 108.8 .
C4 C5 H5B 108.8 .
C6 C5 H5B 108.8 .
H5A C5 H5B 107.7 .
N3 C6 C5 112.4(5) .
N3 C6 H6A 109.1 .
C5 C6 H6A 109.1 .
N3 C6 H6B 109.1 .
C5 C6 H6B 109.1 .
H6A C6 H6B 107.9 .
O1 C7 N3 125.3(5) .
O1 C7 C8 129.3(5) .
N3 C7 C8 105.5(5) .
C15 C8 C9 123.2(5) .
C15 C8 C7 108.4(5) .
C9 C8 C7 128.4(5) .
C10 C9 C8 114.0(5) .
C10 C9 H9A 123.0 .
C8 C9 H9A 123.0 .
C9 C10 C13 122.6(5) .
C9 C10 C11 128.8(5) .
C13 C10 C11 108.7(5) .
O3 C11 N4 125.8(5) .
O3 C11 C10 129.1(5) .
N4 C11 C10 105.1(5) .
O4 C12 N4 125.4(5) .
O4 C12 C13 128.8(6) .
N4 C12 C13 105.8(5) .
C14 C13 C10 122.5(5) .
C14 C13 C12 129.7(5) .
C10 C13 C12 107.7(5) .
C15 C14 C13 116.0(5) .
C15 C14 H14A 122.0 .
C13 C14 H14A 122.0 .
C14 C15 C8 121.7(5) .
C14 C15 C16 131.2(5) .
C8 C15 C16 107.2(5) .
O2 C16 N3 126.7(5) .
O2 C16 C15 126.6(6) .
N3 C16 C15 106.6(5) .
N4 C17 C18 110.7(5) .
N4 C17 H17A 109.5 .
C18 C17 H17A 109.5 .
N4 C17 H17B 109.5 .
C18 C17 H17B 109.5 .
H17A C17 H17B 108.1 .
C19 C18 C17 112.2(6) .
C19 C18 H18A 109.2 .
C17 C18 H18A 109.2 .
C19 C18 H18B 109.2 .
C17 C18 H18B 109.2 .
H18A C18 H18B 107.9 .
C18 C19 N5 112.2(7) .
C18 C19 H19A 109.2 .
N5 C19 H19A 109.2 .
C18 C19 H19B 109.2 .
N5 C19 H19B 109.2 .
H19A C19 H19B 107.9 .
C21 C20 N5 106.8(7) .
C21 C20 H20A 126.6 .
N5 C20 H20A 126.6 .
C20 C21 N6 109.5(7) .
C20 C21 H21A 125.3 .
N6 C21 H21A 125.3 .
N6 C22 N5 110.2(7) .
N6 C22 H22A 124.9 .
N5 C22 H22A 124.9 .
O8 C23 H23A 109.5 .
O8 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
O8 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C23 O8 H8 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.093(5) .
Ag1 N6 2.099(6) 2_635
N1 C3 1.316(8) .
N1 C1 1.363(8) .
N2 C3 1.342(7) .
N2 C2 1.356(8) .
N2 C4 1.466(7) .
N3 C16 1.383(7) .
N3 C7 1.390(7) .
N3 C6 1.463(7) .
N4 C11 1.388(7) .
N4 C12 1.390(7) .
N4 C17 1.448(7) .
N5 C22 1.322(9) .
N5 C20 1.350(9) .
N5 C19 1.479(8) .
N6 C22 1.314(8) .
N6 C21 1.341(9) .
N6 Ag1 2.099(6) 2_665
N7 O5 1.204(7) .
N7 O7 1.211(7) .
N7 O6 1.241(8) .
O1 C7 1.185(6) .
O2 C16 1.207(6) .
O3 C11 1.187(6) .
O4 C12 1.203(6) .
C1 C2 1.329(9) .
C1 H1A 0.9300 .
C2 H2A 0.9300 .
C3 H3A 0.9300 .
C4 C5 1.504(8) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.529(8) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.505(7) .
C8 C15 1.383(7) .
C8 C9 1.390(7) .
C9 C10 1.381(7) .
C9 H9A 0.9300 .
C10 C13 1.382(7) .
C10 C11 1.486(7) .
C12 C13 1.481(8) .
C13 C14 1.370(7) .
C14 C15 1.366(7) .
C14 H14A 0.9300 .
C15 C16 1.501(8) .
C17 C18 1.563(9) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.392(10) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.324(9) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 H22A 0.9300 .
C23 O8 1.372(14) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
O8 H8 0.8200 .
