#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:51:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180452 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/21/7212109.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_7212109
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 N6, Cl O4'
_chemical_formula_sum            'C26 H20 Ag Cl N6 O4'
_chemical_formula_weight         623.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c 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            8
_cell_length_a                   16.7617(2)
_cell_length_b                   16.4570(2)
_cell_length_c                   19.1902(2)
_cell_measurement_reflns_used    8128
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.45
_cell_volume                     5293.56(11)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27128
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0426P)²+4.2659P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                3835
_reflns_number_total             4930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919813j.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_sg_symbol_H-M      'Pbca '
_cod_database_code               7212109
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.136098(13) 0.742887(13) 0.251340(11) 0.04206(9) Uani 1 1 d .
N1 N 0.45573(14) 0.33784(13) 0.24133(11) 0.0388(5) Uani 1 1 d .
N2 N 0.62239(12) 0.57238(12) 0.15356(11) 0.0353(5) Uani 1 1 d .
N3 N 0.64655(12) 0.65457(12) 0.15121(11) 0.0323(5) Uani 1 1 d .
N4 N 0.55060(13) 0.62146(14) 0.01131(11) 0.0398(5) Uani 1 1 d .
N5 N 0.49834(13) 0.64890(15) 0.06329(11) 0.0429(5) Uani 1 1 d .
N6 N 0.23830(13) 0.70729(16) 0.18347(12) 0.0495(6) Uani 1 1 d .
C1 C 0.53681(17) 0.42118(16) 0.16852(13) 0.0423(6) Uani 1 1 d .
H1A H 0.5623 0.4286 0.1254 0.051 Uiso 1 1 calc R
C2 C 0.49230(18) 0.35260(16) 0.18059(14) 0.0455(7) Uani 1 1 d .
H2A H 0.4872 0.3142 0.1446 0.055 Uiso 1 1 calc R
C3 C 0.46500(18) 0.39280(18) 0.29141(14) 0.0478(7) Uani 1 1 d .
H3A H 0.4408 0.3828 0.3348 0.057 Uiso 1 1 calc R
C4 C 0.50776(17) 0.46321(18) 0.28348(14) 0.0458(7) Uani 1 1 d .
H4A H 0.5125 0.5002 0.3205 0.055 Uiso 1 1 calc R
C5 C 0.54386(15) 0.47889(15) 0.21999(13) 0.0340(5) Uani 1 1 d .
C6 C 0.58396(15) 0.55695(15) 0.20912(13) 0.0361(6) Uani 1 1 d .
H6A H 0.5812 0.5967 0.2442 0.043 Uiso 1 1 calc R
C7 C 0.64742(14) 0.68461(15) 0.08938(12) 0.0304(5) Uani 1 1 d .
C8 C 0.66614(14) 0.77242(15) 0.08247(12) 0.0320(5) Uani 1 1 d .
C9 C 0.72739(16) 0.80699(16) 0.12121(14) 0.0400(6) Uani 1 1 d .
H9A H 0.7607 0.7740 0.1486 0.048 Uiso 1 1 calc R
C10 C 0.73900(18) 0.89018(18) 0.11917(16) 0.0501(7) Uani 1 1 d .
H10A H 0.7802 0.9138 0.1455 0.060 Uiso 1 1 calc R
C11 C 0.69047(19) 0.93874(17) 0.07878(16) 0.0523(8) Uani 1 1 d .
H11A H 0.6982 0.9953 0.0783 0.063 Uiso 1 1 calc R
C12 C 0.63089(17) 0.90468(17) 0.03915(15) 0.0459(7) Uani 1 1 d .
H12A H 0.5983 0.9380 0.0113 0.055 Uiso 1 1 calc R
C13 C 0.61873(15) 0.82123(16) 0.04012(13) 0.0362(6) Uani 1 1 d .
H13A H 0.5787 0.7978 0.0123 0.043 Uiso 1 1 calc R
C14 C 0.62375(15) 0.63732(15) 0.02515(13) 0.0318(5) Uani 1 1 d .
C15 C 0.68613(15) 0.61280(15) -0.02464(13) 0.0351(6) Uani 1 1 d .
C16 C 0.76581(17) 0.63247(18) -0.01384(15) 0.0458(7) Uani 1 1 d .
H16A H 0.7809 0.6614 0.0263 0.055 Uiso 1 1 calc R
C17 C 0.82300(19) 0.6096(2) -0.06216(18) 0.0628(9) Uani 1 1 d .
H17A H 0.8769 0.6228 -0.0547 0.075 Uiso 1 1 calc R
C18 C 0.8011(2) 0.5678(3) -0.12048(19) 0.0792(12) Uani 1 1 d .
H18A H 0.8400 0.5530 -0.1534 0.095 Uiso 1 1 calc R
C19 C 0.7222(2) 0.5470(3) -0.13178(18) 0.0803(12) Uani 1 1 d .
H19A H 0.7077 0.5182 -0.1721 0.096 Uiso 1 1 calc R
C20 C 0.66495(19) 0.5686(2) -0.08374(15) 0.0571(8) Uani 1 1 d .
H20A H 0.6115 0.5535 -0.0908 0.069 Uiso 1 1 calc R
C21 C 0.42642(16) 0.64077(19) 0.04730(14) 0.0452(7) Uani 1 1 d .
H21A H 0.4131 0.6189 0.0035 0.054 Uiso 1 1 calc R
C22 C 0.36268(15) 0.66441(19) 0.09501(14) 0.0442(7) Uani 1 1 d .
C23 C 0.37729(18) 0.6879(3) 0.16212(17) 0.0686(11) Uani 1 1 d .
H23A H 0.4298 0.6892 0.1793 0.082 Uiso 1 1 calc R
C24 C 0.3148(2) 0.7094(3) 0.20387(17) 0.0776(12) Uani 1 1 d .
H24A H 0.3260 0.7266 0.2495 0.093 Uiso 1 1 calc R
C25 C 0.22495(17) 0.6849(2) 0.11846(15) 0.0588(9) Uani 1 1 d .
H25A H 0.1720 0.6839 0.1023 0.071 Uiso 1 1 calc R
C26 C 0.28457(17) 0.6630(2) 0.07351(15) 0.0608(9) Uani 1 1 d .
H26A H 0.2720 0.6470 0.0278 0.073 Uiso 1 1 calc R
Cl1 Cl 0.95263(5) 0.65091(4) 0.10921(4) 0.05083(19) Uani 1 1 d .
O1 O 1.02412(18) 0.66229(15) 0.14690(17) 0.0995(10) Uani 1 1 d .
O2 O 0.8873(2) 0.6411(3) 0.1509(2) 0.1404(15) Uani 1 1 d .
O3 O 0.94072(18) 0.71822(15) 0.06407(14) 0.0900(9) Uani 1 1 d .
O4 O 0.96172(18) 0.57873(16) 0.06943(14) 0.0893(8) 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'
Cl Cl 0.1484 0.1585 '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
N1 Ag1 N6 132.26(8) 8_665 .
N1 Ag1 N3 123.68(7) 8_665 6_556
N6 Ag1 N3 104.03(8) . 6_556
C3 N1 C2 116.9(2) . .
C3 N1 Ag1 120.11(18) . 8_655
C2 N1 Ag1 121.64(17) . 8_655
C6 N2 N3 111.3(2) . .
C7 N3 N2 113.6(2) . .
C7 N3 Ag1 119.49(16) . 6_656
N2 N3 Ag1 122.66(14) . 6_656
C14 N4 N5 112.6(2) . .
C21 N5 N4 113.1(2) . .
C25 N6 C24 116.4(3) . .
C25 N6 Ag1 119.68(19) . .
C24 N6 Ag1 123.9(2) . .
C2 C1 C5 119.6(2) . .
C2 C1 H1A 120.2 . .
C5 C1 H1A 120.2 . .
N1 C2 C1 123.0(2) . .
N1 C2 H2A 118.5 . .
C1 C2 H2A 118.5 . .
N1 C3 C4 123.8(2) . .
N1 C3 H3A 118.1 . .
C4 C3 H3A 118.1 . .
C3 C4 C5 118.9(2) . .
C3 C4 H4A 120.5 . .
C5 C4 H4A 120.5 . .
C1 C5 C4 117.8(2) . .
C1 C5 C6 122.9(2) . .
C4 C5 C6 119.3(2) . .
N2 C6 C5 121.8(2) . .
N2 C6 H6A 119.1 . .
C5 C6 H6A 119.1 . .
N3 C7 C8 117.3(2) . .
N3 C7 C14 123.5(2) . .
C8 C7 C14 118.9(2) . .
C9 C8 C13 119.9(2) . .
C9 C8 C7 120.5(2) . .
C13 C8 C7 119.6(2) . .
C10 C9 C8 119.6(3) . .
C10 C9 H9A 120.2 . .
C8 C9 H9A 120.2 . .
C11 C10 C9 120.4(3) . .
C11 C10 H10A 119.8 . .
C9 C10 H10A 119.8 . .
C12 C11 C10 120.2(3) . .
C12 C11 H11A 119.9 . .
C10 C11 H11A 119.9 . .
C11 C12 C13 120.2(3) . .
C11 C12 H12A 119.9 . .
C13 C12 H12A 119.9 . .
C12 C13 C8 119.7(3) . .
C12 C13 H13A 120.2 . .
C8 C13 H13A 120.2 . .
N4 C14 C15 119.3(2) . .
N4 C14 C7 121.7(2) . .
C15 C14 C7 118.9(2) . .
C16 C15 C20 119.2(3) . .
C16 C15 C14 121.5(2) . .
C20 C15 C14 119.3(2) . .
C17 C16 C15 120.1(3) . .
C17 C16 H16A 119.9 . .
C15 C16 H16A 119.9 . .
C18 C17 C16 120.0(3) . .
C18 C17 H17A 120.0 . .
C16 C17 H17A 120.0 . .
C17 C18 C19 120.8(3) . .
C17 C18 H18A 119.6 . .
C19 C18 H18A 119.6 . .
C20 C19 C18 119.8(3) . .
C20 C19 H19A 120.1 . .
C18 C19 H19A 120.1 . .
C19 C20 C15 120.1(3) . .
C19 C20 H20A 119.9 . .
C15 C20 H20A 119.9 . .
N5 C21 C22 121.5(3) . .
N5 C21 H21A 119.2 . .
C22 C21 H21A 119.2 . .
C23 C22 C26 117.3(3) . .
C23 C22 C21 122.4(3) . .
C26 C22 C21 120.3(3) . .
C24 C23 C22 119.2(3) . .
C24 C23 H23A 120.4 . .
C22 C23 H23A 120.4 . .
N6 C24 C23 123.8(3) . .
N6 C24 H24A 118.1 . .
C23 C24 H24A 118.1 . .
N6 C25 C26 123.1(3) . .
N6 C25 H25A 118.5 . .
C26 C25 H25A 118.5 . .
C25 C26 C22 120.2(3) . .
C25 C26 H26A 119.9 . .
C22 C26 H26A 119.9 . .
O2 Cl1 O1 113.3(2) . .
O2 Cl1 O4 107.6(2) . .
O1 Cl1 O4 107.17(18) . .
O2 Cl1 O3 109.7(2) . .
O1 Cl1 O3 109.16(16) . .
O4 Cl1 O3 109.85(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.202(2) 8_665
Ag1 N6 2.230(2) .
Ag1 N3 2.375(2) 6_556
N1 C3 1.329(3) .
N1 C2 1.339(3) .
N1 Ag1 2.202(2) 8_655
N2 C6 1.271(3) .
N2 N3 1.413(3) .
N3 C7 1.285(3) .
N3 Ag1 2.375(2) 6_656
N4 C14 1.281(3) .
N4 N5 1.402(3) .
N5 C21 1.251(3) .
N6 C25 1.320(4) .
N6 C24 1.341(4) .
C1 C2 1.373(4) .
C1 C5 1.375(3) .
C1 H1A 0.9400 .
C2 H2A 0.9400 .
C3 C4 1.371(4) .
C3 H3A 0.9400 .
C4 C5 1.385(4) .
C4 H4A 0.9400 .
C5 C6 1.465(3) .
C6 H6A 0.9400 .
C7 C8 1.485(3) .
C7 C14 1.511(3) .
C8 C9 1.389(3) .
C8 C13 1.392(4) .
C9 C10 1.383(4) .
C9 H9A 0.9400 .
C10 C11 1.379(4) .
C10 H10A 0.9400 .
C11 C12 1.375(4) .
C11 H11A 0.9400 .
C12 C13 1.388(4) .
C12 H12A 0.9400 .
C13 H13A 0.9400 .
C14 C15 1.473(3) .
C15 C16 1.390(4) .
C15 C20 1.393(4) .
C16 C17 1.386(4) .
C16 H16A 0.9400 .
C17 C18 1.364(5) .
C17 H17A 0.9400 .
C18 C19 1.382(5) .
C18 H18A 0.9400 .
C19 C20 1.377(4) .
C19 H19A 0.9400 .
C20 H20A 0.9400 .
C21 C22 1.460(4) .
C21 H21A 0.9400 .
C22 C23 1.366(4) .
C22 C26 1.373(4) .
C23 C24 1.366(4) .
C23 H23A 0.9400 .
C24 H24A 0.9400 .
C25 C26 1.368(4) .
C25 H25A 0.9400 .
C26 H26A 0.9400 .
Cl1 O2 1.366(3) .
Cl1 O1 1.412(3) .
Cl1 O4 1.420(3) .
Cl1 O3 1.420(2) .
