#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:51:55 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180452 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/21/7212113.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_7212113
loop_
_publ_author_name
'Bai, Yan'
'Gao, Hui'
'Dang, Dong-Bin'
'Guo, Xiang-Yang'
'An, Bing'
'Shang, Wei-Li'
_publ_section_title
;
 A series of metal--organic frameworks based on polydentate Schiff-base
 ligands derived from benzil dihydrazone: synthesis, crystal structures
 and luminescent properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1422
_journal_paper_doi               10.1039/b919813j
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C26 H20 Ag N7 O3'
_chemical_formula_sum            'C26 H20 Ag N7 O3'
_chemical_formula_weight         586.36
_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                105.477(10)
_cell_angle_beta                 91.417(11)
_cell_angle_gamma                103.155(10)
_cell_formula_units_Z            2
_cell_length_a                   10.380(6)
_cell_length_b                   11.008(7)
_cell_length_c                   11.174(7)
_cell_measurement_reflns_used    3256
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.67
_cell_measurement_theta_min      2.33
_cell_volume                     1193.2(13)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0116
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6079
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4139
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0406P)²+0.6482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                3490
_reflns_number_total             4139
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919813j.txt
_cod_data_source_block           5
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7212113
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
Ag1 Ag -0.36124(3) 0.83988(3) 0.98140(3) 0.06606(13) Uani 1 1 d .
N1 N -0.1793(2) 0.8906(2) 0.8913(2) 0.0426(6) Uani 1 1 d .
N2 N 0.0279(2) 0.6162(2) 0.7186(2) 0.0412(6) Uani 1 1 d .
N3 N 0.1074(2) 0.5422(2) 0.6477(2) 0.0396(5) Uani 1 1 d .
N4 N 0.0323(2) 0.3840(2) 0.8536(2) 0.0388(5) Uani 1 1 d .
N5 N 0.1641(2) 0.4540(2) 0.8906(2) 0.0411(6) Uani 1 1 d .
N6 N 0.5250(2) 0.6987(3) 1.0661(2) 0.0479(6) Uani 1 1 d .
C1 C -0.1266(3) 1.0132(3) 0.8968(3) 0.0446(7) Uani 1 1 d .
H1A H -0.1701 1.0760 0.9361 0.053 Uiso 1 1 calc R
C2 C -0.0108(3) 1.0513(3) 0.8470(3) 0.0476(7) Uani 1 1 d .
H2A H 0.0227 1.1384 0.8513 0.057 Uiso 1 1 calc R
C3 C 0.0556(3) 0.9612(3) 0.7907(3) 0.0448(7) Uani 1 1 d .
H3A H 0.1349 0.9859 0.7566 0.054 Uiso 1 1 calc R
C4 C -0.1149(3) 0.8035(3) 0.8363(3) 0.0405(7) Uani 1 1 d .
H4A H -0.1519 0.7169 0.8319 0.049 Uiso 1 1 calc R
C5 C 0.0036(3) 0.8327(3) 0.7852(3) 0.0364(6) Uani 1 1 d .
C6 C 0.0714(3) 0.7344(3) 0.7254(3) 0.0385(6) Uani 1 1 d .
H6A H 0.1500 0.7596 0.6906 0.046 Uiso 1 1 calc R
C7 C 0.0892(3) 0.4276(3) 0.6572(2) 0.0343(6) Uani 1 1 d .
C8 C 0.1636(3) 0.3417(3) 0.5796(3) 0.0382(6) Uani 1 1 d .
C9 C 0.2596(3) 0.3901(3) 0.5093(3) 0.0493(8) Uani 1 1 d .
H9A H 0.2786 0.4777 0.5123 0.059 Uiso 1 1 calc R
C10 C 0.3271(3) 0.3093(4) 0.4349(3) 0.0591(9) Uani 1 1 d .
H10A H 0.3915 0.3427 0.3880 0.071 Uiso 1 1 calc R
C11 C 0.3007(4) 0.1814(4) 0.4293(3) 0.0616(10) Uani 1 1 d .
H11A H 0.3464 0.1272 0.3785 0.074 Uiso 1 1 calc R
C12 C 0.2079(4) 0.1330(4) 0.4979(4) 0.0637(10) Uani 1 1 d .
H12A H 0.1903 0.0454 0.4945 0.076 Uiso 1 1 calc R
C13 C 0.1384(3) 0.2127(3) 0.5733(3) 0.0509(8) Uani 1 1 d .
H13A H 0.0743 0.1782 0.6198 0.061 Uiso 1 1 calc R
C14 C -0.0039(3) 0.3738(3) 0.7405(3) 0.0348(6) Uani 1 1 d .
C15 C -0.1391(3) 0.3003(3) 0.6888(3) 0.0374(6) Uani 1 1 d .
C16 C -0.1892(3) 0.3046(3) 0.5755(3) 0.0500(8) Uani 1 1 d .
H16A H -0.1378 0.3560 0.5319 0.060 Uiso 1 1 calc R
C17 C -0.3156(4) 0.2328(4) 0.5260(4) 0.0655(10) Uani 1 1 d .
H17A H -0.3494 0.2358 0.4492 0.079 Uiso 1 1 calc R
C18 C -0.3903(3) 0.1579(3) 0.5903(4) 0.0662(11) Uani 1 1 d .
H18A H -0.4752 0.1093 0.5568 0.079 Uiso 1 1 calc R
C19 C -0.3421(3) 0.1531(3) 0.7032(4) 0.0597(10) Uani 1 1 d .
H19A H -0.3939 0.1013 0.7463 0.072 Uiso 1 1 calc R
C20 C -0.2169(3) 0.2249(3) 0.7531(3) 0.0461(7) Uani 1 1 d .
H20A H -0.1845 0.2226 0.8306 0.055 Uiso 1 1 calc R
C21 C 0.1934(3) 0.4701(3) 1.0044(3) 0.0397(6) Uani 1 1 d .
H21A H 0.1299 0.4350 1.0511 0.048 Uiso 1 1 calc R
C22 C 0.3247(3) 0.5425(3) 1.0647(3) 0.0390(6) Uani 1 1 d .
C23 C 0.3709(3) 0.5295(3) 1.1758(3) 0.0488(8) Uani 1 1 d .
H23A H 0.3183 0.4734 1.2144 0.059 Uiso 1 1 calc R
C24 C 0.4945(4) 0.5996(3) 1.2292(3) 0.0560(9) Uani 1 1 d .
H24A H 0.5276 0.5908 1.3037 0.067 Uiso 1 1 calc R
C25 C 0.5679(3) 0.6818(3) 1.1724(3) 0.0544(8) Uani 1 1 d .
H25A H 0.6523 0.7287 1.2090 0.065 Uiso 1 1 calc R
C26 C 0.4060(3) 0.6286(3) 1.0136(3) 0.0438(7) Uani 1 1 d .
H26A H 0.3760 0.6382 0.9383 0.053 Uiso 1 1 calc R
N7 N -0.5947(3) 0.9016(4) 0.8424(4) 0.0753(8) Uani 1 1 d U
O1 O -0.6309(4) 0.9058(4) 0.9462(3) 0.1068(10) Uani 1 1 d U
O2 O -0.6271(3) 0.9733(3) 0.7880(3) 0.0906(9) Uani 1 1 d U
O3 O -0.5282(3) 0.8281(3) 0.7960(3) 0.0911(8) Uani 1 1 d U
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
N6 Ag1 N1 144.32(10) 1_455 .
N6 Ag1 O3 102.24(11) 1_455 .
N1 Ag1 O3 96.55(11) . .
N6 Ag1 O1 121.80(11) 1_455 2_477
N1 Ag1 O1 90.07(10) . 2_477
O3 Ag1 O1 83.48(11) . 2_477
C4 N1 C1 117.6(3) . .
C4 N1 Ag1 122.4(2) . .
C1 N1 Ag1 119.8(2) . .
C6 N2 N3 110.2(2) . .
C7 N3 N2 114.7(2) . .
C14 N4 N5 113.2(2) . .
C21 N5 N4 111.5(2) . .
C26 N6 C25 117.7(3) . .
C26 N6 Ag1 119.6(2) . 1_655
C25 N6 Ag1 122.6(2) . 1_655
N1 C1 C2 122.5(3) . .
N1 C1 H1A 118.7 . .
C2 C1 H1A 118.7 . .
C3 C2 C1 119.7(3) . .
C3 C2 H2A 120.2 . .
C1 C2 H2A 120.2 . .
C2 C3 C5 118.9(3) . .
C2 C3 H3A 120.5 . .
C5 C3 H3A 120.5 . .
N1 C4 C5 124.1(3) . .
N1 C4 H4A 118.0 . .
C5 C4 H4A 118.0 . .
C4 C5 C3 117.1(3) . .
C4 C5 C6 122.5(3) . .
C3 C5 C6 120.3(3) . .
N2 C6 C5 122.5(3) . .
N2 C6 H6A 118.7 . .
C5 C6 H6A 118.7 . .
N3 C7 C8 117.6(3) . .
N3 C7 C14 124.2(2) . .
C8 C7 C14 118.2(2) . .
C13 C8 C9 118.4(3) . .
C13 C8 C7 121.2(3) . .
C9 C8 C7 120.3(3) . .
C10 C9 C8 120.3(3) . .
C10 C9 H9A 119.9 . .
C8 C9 H9A 119.9 . .
C11 C10 C9 120.7(3) . .
C11 C10 H10A 119.7 . .
C9 C10 H10A 119.7 . .
C12 C11 C10 119.7(3) . .
C12 C11 H11A 120.2 . .
C10 C11 H11A 120.2 . .
C11 C12 C13 120.6(4) . .
C11 C12 H12A 119.7 . .
C13 C12 H12A 119.7 . .
C8 C13 C12 120.3(3) . .
C8 C13 H13A 119.8 . .
C12 C13 H13A 119.8 . .
N4 C14 C15 118.8(2) . .
N4 C14 C7 122.1(2) . .
C15 C14 C7 119.0(2) . .
C16 C15 C20 119.2(3) . .
C16 C15 C14 120.6(3) . .
C20 C15 C14 120.3(3) . .
C15 C16 C17 120.3(3) . .
C15 C16 H16A 119.9 . .
C17 C16 H16A 119.9 . .
C18 C17 C16 119.6(4) . .
C18 C17 H17A 120.2 . .
C16 C17 H17A 120.2 . .
C17 C18 C19 120.8(3) . .
C17 C18 H18A 119.6 . .
C19 C18 H18A 119.6 . .
C18 C19 C20 119.8(3) . .
C18 C19 H19A 120.1 . .
C20 C19 H19A 120.1 . .
C19 C20 C15 120.3(3) . .
C19 C20 H20A 119.8 . .
C15 C20 H20A 119.8 . .
N5 C21 C22 121.4(3) . .
N5 C21 H21A 119.3 . .
C22 C21 H21A 119.3 . .
C26 C22 C23 117.5(3) . .
C26 C22 C21 121.0(3) . .
C23 C22 C21 121.5(3) . .
C24 C23 C22 119.5(3) . .
C24 C23 H23A 120.3 . .
C22 C23 H23A 120.3 . .
C25 C24 C23 119.1(3) . .
C25 C24 H24A 120.4 . .
C23 C24 H24A 120.4 . .
N6 C25 C24 122.9(3) . .
N6 C25 H25A 118.6 . .
C24 C25 H25A 118.6 . .
N6 C26 C22 123.3(3) . .
N6 C26 H26A 118.3 . .
C22 C26 H26A 118.3 . .
O3 N7 O2 121.2(4) . .
O3 N7 O1 120.4(4) . .
O2 N7 O1 118.4(4) . .
N7 O3 Ag1 104.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N6 2.170(3) 1_455
Ag1 N1 2.192(3) .
Ag1 O3 2.625(3) .
Ag1 O1 2.720(4) 2_477
N1 C4 1.320(4) .
N1 C1 1.320(4) .
N2 C6 1.257(4) .
N2 N3 1.402(3) .
N3 C7 1.266(4) .
N4 C14 1.278(4) .
N4 N5 1.399(3) .
N5 C21 1.255(4) .
N6 C26 1.324(4) .
N6 C25 1.332(4) .
N6 Ag1 2.170(3) 1_655
C1 C2 1.363(5) .
C1 H1A 0.9300 .
C2 C3 1.362(4) .
C2 H2A 0.9300 .
C3 C5 1.378(4) .
C3 H3A 0.9300 .
C4 C5 1.377(4) .
C4 H4A 0.9300 .
C5 C6 1.448(4) .
C6 H6A 0.9300 .
C7 C8 1.473(4) .
C7 C14 1.493(4) .
C8 C13 1.366(4) .
C8 C9 1.384(4) .
C9 C10 1.375(5) .
C9 H9A 0.9300 .
C10 C11 1.356(6) .
C10 H10A 0.9300 .
C11 C12 1.349(6) .
C11 H11A 0.9300 .
C12 C13 1.387(5) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 C15 1.466(4) .
C15 C16 1.374(4) .
C15 C20 1.378(4) .
C16 C17 1.383(5) .
C16 H16A 0.9300 .
C17 C18 1.360(6) .
C17 H17A 0.9300 .
C18 C19 1.365(6) .
C18 H18A 0.9300 .
C19 C20 1.373(5) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 C22 1.456(4) .
C21 H21A 0.9300 .
C22 C26 1.373(4) .
C22 C23 1.375(4) .
C23 C24 1.365(5) .
C23 H23A 0.9300 .
C24 C25 1.349(5) .
C24 H24A 0.9300 .
C25 H25A 0.9300 .
C26 H26A 0.9300 .
N7 O3 1.203(4) .
N7 O2 1.213(5) .
N7 O1 1.221(5) .
