#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:57:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179460 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/57/4335717.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_4335717
loop_
_publ_author_name
'Wen-Jing Hu'
'Long-Qing Liu'
'Ming-Liang Ma'
'Xiao-Li Zhao'
'Yahu A. Liu'
'Xian-Qiang Mi'
'Biao Jiang'
'Ke Wen'
_publ_section_title
;
 A Trigonal Prismatic Ligand in the Metal-Mediated Self-Assembly of One-
 and Two-Dimensional Metallosupramolecular Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9309
_journal_page_last               9319
_journal_paper_doi               10.1021/ic400751n
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C27 H19 Ag N7 O7 (N O3)'
_chemical_formula_sum            'C27 H19 Ag N8 O10'
_chemical_formula_weight         723.37
_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                 104.816(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.646(2)
_cell_length_b                   10.0009(17)
_cell_length_c                   20.571(3)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.28
_cell_volume                     2714.0(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15808
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.9524
_exptl_absorpt_correction_T_min  0.8212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.556
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5043
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0732
_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)+(0.0683P)²+22.9688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1965
_refine_ls_wR_factor_ref         0.1986
_reflns_number_gt                4730
_reflns_number_total             5043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400751n_3.cif
_cod_data_source_block           mo_01018b_0m
_cod_original_cell_volume        2714.1(8)
_cod_database_code               4335717
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 0.52073(4) 0.53706(7) 0.24741(3) 0.0471(2) Uani 1 1 d .
O1 O 0.2628(3) 0.5259(4) 0.4136(2) 0.0299(9) Uani 1 1 d .
O2 O 0.1528(4) 0.8374(4) 0.5570(2) 0.0311(10) Uani 1 1 d .
O3 O 0.1259(3) 1.1460(4) 0.3855(2) 0.0290(9) Uani 1 1 d .
O4 O -0.1620(3) 0.8910(4) 0.2645(2) 0.0260(9) Uani 1 1 d .
O5 O -0.0876(3) 0.5408(4) 0.4152(2) 0.0339(10) Uani 1 1 d .
O6 O 0.1664(3) 0.8074(4) 0.2295(2) 0.0284(9) Uani 1 1 d .
N1 N 0.3722(4) 0.5757(5) 0.2750(3) 0.0277(11) Uani 1 1 d .
N2 N 0.2131(4) 0.6705(5) 0.3232(2) 0.0225(10) Uani 1 1 d .
N3 N 0.1393(4) 0.9889(5) 0.4696(2) 0.0231(10) Uani 1 1 d .
N4 N 0.2552(4) 1.1687(5) 0.5609(3) 0.0318(12) Uani 1 1 d .
N5 N -0.1211(3) 0.7144(5) 0.3390(2) 0.0216(10) Uani 1 1 d .
N6 N -0.3185(4) 0.6217(5) 0.2950(3) 0.0281(11) Uani 1 1 d .
C1 C 0.3572(4) 0.5298(6) 0.3330(3) 0.0268(12) Uani 1 1 d .
H1A H 0.4020 0.4653 0.3586 0.032 Uiso 1 1 calc R
C2 C 0.2759(4) 0.5771(6) 0.3552(3) 0.0243(12) Uani 1 1 d .
C3 C 0.2300(4) 0.7128(6) 0.2658(3) 0.0224(11) Uani 1 1 d .
C4 C 0.3071(4) 0.6649(6) 0.2401(3) 0.0253(12) Uani 1 1 d .
H4A H 0.3138 0.6953 0.1977 0.030 Uiso 1 1 calc R
C5 C 0.1838(4) 0.5816(6) 0.4369(3) 0.0229(12) Uani 1 1 d .
C6 C 0.2084(4) 0.6809(6) 0.4856(3) 0.0228(11) Uani 1 1 d .
H6A H 0.2764 0.7095 0.5032 0.027 Uiso 1 1 calc R
C7 C 0.1295(5) 0.7364(6) 0.5073(3) 0.0234(12) Uani 1 1 d .
C8 C 0.0307(4) 0.6942(6) 0.4843(3) 0.0242(12) Uani 1 1 d .
H8A H -0.0222 0.7335 0.5003 0.029 Uiso 1 1 calc R
C9 C 0.0111(4) 0.5930(6) 0.4373(3) 0.0238(12) Uani 1 1 d .
C10 C 0.0864(5) 0.5352(6) 0.4130(3) 0.0262(12) Uani 1 1 d .
H10A H 0.0714 0.4652 0.3807 0.031 Uiso 1 1 calc R
C11 C 0.1760(5) 0.9588(6) 0.5342(3) 0.0254(12) Uani 1 1 d .
C12 C 0.2341(5) 1.0484(6) 0.5800(3) 0.0308(14) Uani 1 1 d .
H12A H 0.2590 1.0226 0.6257 0.037 Uiso 1 1 calc R
C13 C 0.2187(5) 1.2008(6) 0.4958(3) 0.0281(13) Uani 1 1 d .
H13A H 0.2322 1.2866 0.4802 0.034 Uiso 1 1 calc R
C14 C 0.1616(4) 1.1092(6) 0.4515(3) 0.0233(11) Uani 1 1 d .
C15 C 0.0844(4) 1.0434(5) 0.3403(3) 0.0222(11) Uani 1 1 d .
C16 C -0.0190(4) 1.0169(6) 0.3269(3) 0.0223(11) Uani 1 1 d .
H16A H -0.0614 1.0649 0.3488 0.027 Uiso 1 1 calc R
C17 C -0.0569(4) 0.9188(6) 0.2809(3) 0.0215(11) Uani 1 1 d .
C18 C 0.0033(4) 0.8473(6) 0.2478(3) 0.0213(11) Uani 1 1 d .
H18A H -0.0245 0.7803 0.2157 0.026 Uiso 1 1 calc R
C19 C 0.1053(4) 0.8781(6) 0.2637(3) 0.0219(11) Uani 1 1 d .
C20 C 0.1483(4) 0.9756(6) 0.3092(3) 0.0241(12) Uani 1 1 d .
H20A H 0.2186 0.9955 0.3188 0.029 Uiso 1 1 calc R
C21 C -0.1890(4) 0.7760(6) 0.2912(3) 0.0227(11) Uani 1 1 d .
C22 C -0.2892(4) 0.7315(6) 0.2683(3) 0.0263(12) Uani 1 1 d .
H22A H -0.3359 0.7790 0.2339 0.032 Uiso 1 1 calc R
C23 C -0.2512(4) 0.5587(6) 0.3443(3) 0.0261(12) Uani 1 1 d .
H23A H -0.2704 0.4813 0.3649 0.031 Uiso 1 1 calc R
C24 C -0.1530(4) 0.6076(6) 0.3650(3) 0.0244(12) Uani 1 1 d .
N7 N 0.5334(10) 0.3299(13) 0.0730(8) 0.116(4) Uani 1 1 d .
O7 O 0.5604(14) 0.4151(15) 0.1668(5) 0.187(9) Uani 1 1 d .
C25 C 0.5202(11) 0.3367(18) 0.1275(7) 0.101(6) Uani 1 1 d .
H25A H 0.4748 0.2753 0.1396 0.121 Uiso 1 1 calc R
C26 C 0.4795(9) 0.2127(14) 0.0418(8) 0.116(6) Uani 1 1 d .
H26A H 0.4392 0.1763 0.0708 0.174 Uiso 1 1 calc R
H26B H 0.5282 0.1452 0.0353 0.174 Uiso 1 1 calc R
H26C H 0.4346 0.2371 -0.0019 0.174 Uiso 1 1 calc R
C27 C 0.6014(18) 0.434(2) 0.0447(12) 0.173(9) Uani 1 1 d U
H27A H 0.6247 0.5049 0.0778 0.259 Uiso 1 1 calc R
H27B H 0.5611 0.4728 0.0027 0.259 Uiso 1 1 calc R
H27C H 0.6602 0.3872 0.0363 0.259 Uiso 1 1 calc R
N8 N 0.4431(4) 0.7175(7) 0.6288(3) 0.0427(15) Uani 1 1 d .
O8 O 0.4309(5) 0.6197(8) 0.5920(4) 0.088(3) Uani 1 1 d .
O9 O 0.4063(6) 0.8269(6) 0.6073(4) 0.0691(18) Uani 1 1 d .
O10 O 0.4867(4) 0.7040(6) 0.6898(3) 0.0495(13) Uani 1 1 d .
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
O7 Ag1 N1 132.8(5) .
O7 Ag1 N6 97.4(5) 1_655
N1 Ag1 N6 129.76(19) 1_655
C2 O1 C5 116.0(4) .
C11 O2 C7 114.6(4) .
C14 O3 C15 116.2(4) .
C21 O4 C17 115.5(4) .
C24 O5 C9 116.9(4) .
C3 O6 C19 116.6(4) .
C4 N1 C1 118.4(5) .
C4 N1 Ag1 119.6(4) .
C1 N1 Ag1 120.8(4) .
C3 N2 C2 115.4(5) .
C14 N3 C11 115.7(5) .
C12 N4 C13 117.5(5) .
C21 N5 C24 116.1(5) .
C22 N6 C23 118.7(5) .
C22 N6 Ag1 118.5(4) 1_455
C23 N6 Ag1 122.6(4) 1_455
N1 C1 C2 119.5(5) .
N1 C1 H1A 120.2 .
C2 C1 H1A 120.2 .
N2 C2 O1 119.4(5) .
N2 C2 C1 123.2(5) .
O1 C2 C1 117.4(5) .
N2 C3 O6 118.3(5) .
N2 C3 C4 123.6(5) .
O6 C3 C4 118.1(5) .
N1 C4 C3 119.7(5) .
N1 C4 H4A 120.1 .
C3 C4 H4A 120.1 .
C6 C5 C10 122.2(5) .
C6 C5 O1 117.7(5) .
C10 C5 O1 120.1(5) .
C5 C6 C7 117.1(5) .
C5 C6 H6A 121.5 .
C7 C6 H6A 121.5 .
C8 C7 C6 122.8(5) .
C8 C7 O2 119.1(5) .
C6 C7 O2 118.1(5) .
C7 C8 C9 117.6(5) .
C7 C8 H8A 121.2 .
C9 C8 H8A 121.2 .
C10 C9 C8 122.3(5) .
C10 C9 O5 117.8(5) .
C8 C9 O5 119.8(5) .
C9 C10 C5 118.0(6) .
C9 C10 H10A 121.0 .
C5 C10 H10A 121.0 .
N3 C11 O2 118.8(5) .
N3 C11 C12 122.3(6) .
O2 C11 C12 118.8(5) .
N4 C12 C11 121.0(6) .
N4 C12 H12A 119.5 .
C11 C12 H12A 119.5 .
N4 C13 C14 120.1(6) .
N4 C13 H13A 120.0 .
C14 C13 H13A 120.0 .
N3 C14 C13 123.4(5) .
N3 C14 O3 118.4(5) .
C13 C14 O3 118.2(5) .
C20 C15 C16 122.8(5) .
C20 C15 O3 118.0(5) .
C16 C15 O3 119.2(5) .
C17 C16 C15 117.2(5) .
C17 C16 H16A 121.4 .
C15 C16 H16A 121.4 .
C16 C17 C18 122.7(5) .
C16 C17 O4 119.1(5) .
C18 C17 O4 118.2(5) .
C19 C18 C17 117.1(5) .
C19 C18 H18A 121.4 .
C17 C18 H18A 121.4 .
C18 C19 C20 123.3(5) .
C18 C19 O6 117.3(5) .
C20 C19 O6 119.4(5) .
C19 C20 C15 116.9(5) .
C19 C20 H20A 121.6 .
C15 C20 H20A 121.6 .
N5 C21 O4 118.9(5) .
N5 C21 C22 122.8(5) .
O4 C21 C22 118.3(5) .
N6 C22 C21 119.5(5) .
N6 C22 H22A 120.2 .
C21 C22 H22A 120.2 .
N6 C23 C24 119.2(5) .
N6 C23 H23A 120.4 .
C24 C23 H23A 120.4 .
N5 C24 O5 119.2(5) .
N5 C24 C23 123.7(5) .
O5 C24 C23 117.1(5) .
C25 N7 C26 106.5(17) .
C25 N7 C27 123.5(18) .
C26 N7 C27 130.0(17) .
C25 O7 Ag1 136.5(14) .
O7 C25 N7 122.7(18) .
O7 C25 H25A 118.7 .
N7 C25 H25A 118.7 .
N7 C26 H26A 109.5 .
N7 C26 H26B 109.5 .
H26A C26 H26B 109.5 .
N7 C26 H26C 109.5 .
H26A C26 H26C 109.5 .
H26B C26 H26C 109.5 .
N7 C27 H27A 109.5 .
N7 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
N7 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
O8 N8 O10 119.3(7) .
O8 N8 O9 120.5(7) .
O10 N8 O9 120.0(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O7 2.234(9) .
Ag1 N1 2.274(5) .
Ag1 N6 2.322(5) 1_655
O1 C2 1.359(7) .
O1 C5 1.402(7) .
O2 C11 1.367(7) .
O2 C7 1.414(7) .
O3 C14 1.370(7) .
O3 C15 1.403(7) .
O4 C21 1.366(7) .
O4 C17 1.414(7) .
O5 C24 1.355(7) .
O5 C9 1.408(7) .
O6 C3 1.369(7) .
O6 C19 1.412(7) .
N1 C4 1.331(8) .
N1 C1 1.342(8) .
N2 C3 1.330(7) .
N2 C2 1.324(8) .
N3 C14 1.318(8) .
N3 C11 1.330(8) .
N4 C12 1.320(8) .
N4 C13 1.342(8) .
N5 C21 1.319(7) .
N5 C24 1.317(7) .
N6 C22 1.335(8) .
N6 C23 1.339(8) .
N6 Ag1 2.322(5) 1_455
C1 C2 1.387(8) .
C1 H1A 0.9500 .
C3 C4 1.378(8) .
C4 H4A 0.9500 .
C5 C6 1.389(8) .
C5 C10 1.374(9) .
C6 C7 1.383(8) .
C6 H6A 0.9500 .
C7 C8 1.376(8) .
C8 C9 1.378(9) .
C8 H8A 0.9500 .
C9 C10 1.380(9) .
C10 H10A 0.9500 .
C11 C12 1.392(9) .
C12 H12A 0.9500 .
C13 C14 1.384(8) .
C13 H13A 0.9500 .
C15 C20 1.384(9) .
C15 C16 1.391(8) .
C16 C17 1.370(8) .
C16 H16A 0.9500 .
C17 C18 1.391(8) .
C18 C19 1.380(8) .
C18 H18A 0.9500 .
C19 C20 1.374(8) .
C20 H20A 0.9500 .
C21 C22 1.400(8) .
C22 H22A 0.9500 .
C23 C24 1.388(8) .
C23 H23A 0.9500 .
N7 C25 1.183(17) .
N7 C26 1.444(17) .
N7 C27 1.60(2) .
O7 C25 1.16(2) .
C25 H25A 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
N8 O8 1.222(9) .
N8 O10 1.251(8) .
N8 O9 1.239(9) .
