#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:21:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180389 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/58/7205821.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_7205821
loop_
_publ_author_name
'Tang, Xiao-Liang'
'Dou, Wei'
'Zhou, Ji-an'
'Zhang, Guo-Lin'
'Liu, Wei-Sheng'
'Yang, Li-Zi'
'Shao, Yong-Liang'
_publ_section_title
;
 Metallomacrocycle or coordination polymer: Spacer-directed
 self-assembly of transition-metal complexes based on flexible
 bis(benzotriazole) ligands
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2890
_journal_paper_doi               10.1039/c0ce00847h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C16 H15 Ag N8 O3'
_chemical_formula_weight         475.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.062(3)
_cell_angle_beta                 99.128(3)
_cell_angle_gamma                115.917(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7616(13)
_cell_length_b                   9.9673(13)
_cell_length_c                   11.530(3)
_cell_measurement_reflns_used    2529
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.43
_cell_volume                     932.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4777
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0318
_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)+(0.0370P)²+0.4800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                2790
_reflns_number_total             3329
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00847h.txt
_cod_data_source_block           complex-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205821
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.87270(3) 0.62322(3) 0.72744(3) 0.06994(13) Uani 1 1 d . . .
C1 C 0.8446(4) 0.8786(3) 0.6148(3) 0.0470(7) Uani 1 1 d . . .
C2 C 0.6822(4) 0.7804(4) 0.5460(3) 0.0596(8) Uani 1 1 d . . .
H2 H 0.6259 0.6746 0.5402 0.072 Uiso 1 1 calc R . .
C3 C 0.6113(4) 0.8478(4) 0.4883(3) 0.0648(9) Uani 1 1 d . . .
H3 H 0.5038 0.7864 0.4416 0.078 Uiso 1 1 calc R . .
C4 C 0.6963(5) 1.0079(4) 0.4973(3) 0.0641(9) Uani 1 1 d . . .
H4 H 0.6424 1.0486 0.4564 0.077 Uiso 1 1 calc R . .
C5 C 0.8545(4) 1.1062(4) 0.5636(3) 0.0530(7) Uani 1 1 d . . .
H5 H 0.9096 1.2120 0.5692 0.064 Uiso 1 1 calc R . .
C6 C 0.9283(4) 1.0367(3) 0.6228(3) 0.0436(6) Uani 1 1 d . . .
C7 C 1.2153(4) 1.2543(4) 0.7482(3) 0.0550(8) Uani 1 1 d . . .
H7A H 1.2128 1.3089 0.6894 0.066 Uiso 1 1 calc R . .
H7B H 1.3134 1.2494 0.7596 0.066 Uiso 1 1 calc R . .
C8 C 1.2142(3) 1.3473(4) 0.8722(3) 0.0516(7) Uani 1 1 d . . .
H8A H 1.2177 1.2930 0.9310 0.062 Uiso 1 1 calc R . .
H8B H 1.3092 1.4519 0.9058 0.062 Uiso 1 1 calc R . .
C9 C 0.8410(3) 1.3489(3) 0.8513(3) 0.0433(6) Uani 1 1 d . . .
C10 C 0.6876(4) 1.2936(4) 0.8641(3) 0.0571(8) Uani 1 1 d . . .
H10 H 0.6249 1.3374 0.8426 0.069 Uiso 1 1 calc R . .
C11 C 0.6346(4) 1.1720(4) 0.9098(3) 0.0675(9) Uani 1 1 d . . .
H11 H 0.5338 1.1334 0.9209 0.081 Uiso 1 1 calc R . .
C12 C 0.7278(5) 1.1030(4) 0.9408(3) 0.0672(9) Uani 1 1 d . . .
H12 H 0.6855 1.0186 0.9697 0.081 Uiso 1 1 calc R . .
C13 C 0.8782(4) 1.1562(3) 0.9297(3) 0.0538(7) Uani 1 1 d . . .
H13 H 0.9396 1.1109 0.9507 0.065 Uiso 1 1 calc R . .
C14 C 0.9345(3) 1.2823(3) 0.8851(2) 0.0401(6) Uani 1 1 d . . .
C15 C 0.6872(5) 0.2441(5) 0.2809(4) 0.0793(11) Uani 1 1 d . . .
H15A H 0.5772 0.1661 0.2632 0.119 Uiso 1 1 calc R . .
H15B H 0.7510 0.1932 0.2807 0.119 Uiso 1 1 calc R . .
H15C H 0.6974 0.2926 0.2180 0.119 Uiso 1 1 calc R . .
C16 C 0.7405(5) 0.3636(5) 0.4015(4) 0.0734(10) Uani 1 1 d . . .
N1 N 0.9492(3) 0.8479(3) 0.6831(2) 0.0526(6) Uani 1 1 d . . .
N2 N 1.0892(3) 0.9774(3) 0.7329(2) 0.0529(6) Uani 1 1 d . . .
N3 N 1.0784(3) 1.0926(3) 0.6961(2) 0.0469(6) Uani 1 1 d . . .
N4 N 0.9288(3) 1.4668(3) 0.8085(2) 0.0475(6) Uani 1 1 d . . .
N5 N 1.0672(3) 1.4750(3) 0.8141(2) 0.0468(6) Uani 1 1 d . . .
N6 N 1.0731(3) 1.3657(3) 0.8608(2) 0.0425(5) Uani 1 1 d . . .
N7 N 0.6197(3) 0.6565(4) 0.8421(3) 0.0592(7) Uani 1 1 d . . .
N8 N 0.7791(7) 0.4539(6) 0.4955(4) 0.1258(16) Uani 1 1 d . . .
O1 O 0.7636(3) 0.7580(3) 0.8777(3) 0.0798(7) Uani 1 1 d . . .
O2 O 0.5688(4) 0.5392(4) 0.7485(3) 0.1073(10) Uani 1 1 d . . .
O3 O 0.5359(3) 0.6787(4) 0.9063(3) 0.0938(9) 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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ag1 N1 151.17(10) 1_545 . ?
N4 Ag1 N8 98.65(12) 1_545 . ?
N1 Ag1 N8 91.62(13) . . ?
N4 Ag1 O1 107.83(9) 1_545 . ?
N1 Ag1 O1 81.42(9) . . ?
N8 Ag1 O1 136.75(14) . . ?
N1 C1 C6 107.7(3) . . ?
N1 C1 C2 130.9(3) . . ?
C6 C1 C2 121.4(3) . . ?
C3 C2 C1 116.6(3) . . ?
C3 C2 H2 121.7 . . ?
C1 C2 H2 121.7 . . ?
C2 C3 C4 121.8(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 122.9(3) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C4 C5 C6 115.5(3) . . ?
C4 C5 H5 122.3 . . ?
C6 C5 H5 122.3 . . ?
N3 C6 C1 104.6(2) . . ?
N3 C6 C5 133.4(3) . . ?
C1 C6 C5 121.9(3) . . ?
N3 C7 C8 111.5(2) . . ?
N3 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N3 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
N6 C8 C7 112.3(2) . . ?
N6 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
N6 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N4 C9 C10 131.5(3) . . ?
N4 C9 C14 107.5(2) . . ?
C10 C9 C14 121.0(3) . . ?
C11 C10 C9 116.6(3) . . ?
C11 C10 H10 121.7 . . ?
C9 C10 H10 121.7 . . ?
C10 C11 C12 122.2(3) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C13 C12 C11 122.0(3) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C12 C13 C14 116.3(3) . . ?
C12 C13 H13 121.9 . . ?
C14 C13 H13 121.9 . . ?
N6 C14 C13 133.8(3) . . ?
N6 C14 C9 104.2(2) . . ?
C13 C14 C9 122.0(3) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N8 C16 C15 178.5(5) . . ?
N2 N1 C1 109.2(2) . . ?
N2 N1 Ag1 126.50(19) . . ?
C1 N1 Ag1 123.4(2) . . ?
N1 N2 N3 107.8(2) . . ?
C6 N3 N2 110.7(2) . . ?
C6 N3 C7 130.0(2) . . ?
N2 N3 C7 118.9(2) . . ?
N5 N4 C9 109.1(2) . . ?
N5 N4 Ag1 118.35(17) . 1_565 ?
C9 N4 Ag1 132.5(2) . 1_565 ?
N4 N5 N6 108.4(2) . . ?
N5 N6 C14 110.8(2) . . ?
N5 N6 C8 119.0(2) . . ?
C14 N6 C8 130.0(2) . . ?
O2 N7 O1 118.9(3) . . ?
O2 N7 O3 123.5(3) . . ?
O1 N7 O3 117.5(3) . . ?
C16 N8 Ag1 169.2(4) . . ?
N7 O1 Ag1 101.8(2) . . ?
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 N4 2.213(2) 1_545 ?
Ag1 N1 2.247(2) . ?
Ag1 N8 2.553(5) . ?
Ag1 O1 2.578(3) . ?
C1 N1 1.375(4) . ?
C1 C6 1.393(4) . ?
C1 C2 1.402(5) . ?
C2 C3 1.361(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.407(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.405(4) . ?
C5 H5 0.9300 . ?
C6 N3 1.355(4) . ?
C7 N3 1.462(4) . ?
C7 C8 1.508(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N6 1.457(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N4 1.376(4) . ?
C9 C10 1.399(4) . ?
C9 C14 1.404(4) . ?
C10 C11 1.365(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.412(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.366(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.395(4) . ?
C13 H13 0.9300 . ?
C14 N6 1.361(4) . ?
C15 C16 1.430(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N8 1.108(5) . ?
N1 N2 1.309(4) . ?
N2 N3 1.356(3) . ?
N4 N5 1.307(3) . ?
N4 Ag1 2.213(2) 1_565 ?
N5 N6 1.345(3) . ?
N7 O2 1.220(4) . ?
N7 O1 1.240(4) . ?
N7 O3 1.240(4) . ?
