#------------------------------------------------------------------------------
#$Date: 2019-11-23 22:09:25 +0200 (Sat, 23 Nov 2019) $
#$Revision: 235288 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/62/7236227.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_7236227
loop_
_publ_author_name
'Zhang, Han'
'Xu, Yuling'
'Wu, Huilu'
'Aderinto, Stephen Opeyemi'
'Fan, Xuyang'
_publ_section_title
;
 Mono-, bi- and multi-nuclear silver complexes constructed from
 bis(benzimidazole)-2-oxapropane ligands and methacrylate: syntheses,
 crystal structures, DNA-binding properties and antioxidant activities
;
_journal_issue                   87
_journal_name_full               'RSC Advances'
_journal_page_first              83697
_journal_paper_doi               10.1039/C6RA09733B
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C52 H60 Ag2 N10 O6'
_chemical_formula_weight         1136.84
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-07-07 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.210(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.555(4)
_cell_length_b                   10.932(4)
_cell_length_c                   20.204(7)
_cell_measurement_temperature    296(2)
_cell_volume                     2550.3(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       '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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16884
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4715
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0280
_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)+(0.0402P)²+1.2979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                4290
_reflns_number_total             4715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra09733b1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2550.1(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7236227
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.598291(15) 0.854503(18) 0.036049(9) 0.04731(9) Uani 1 1 d U
C12 C 0.41204(18) 0.64209(19) 0.00392(11) 0.0355(5) Uani 1 1 d .
N1 N 0.92024(15) 1.06254(17) 0.06730(9) 0.0354(4) Uani 1 1 d .
C2 C 0.80466(18) 1.0460(2) 0.05446(10) 0.0353(5) Uani 1 1 d .
C5 C 0.96202(18) 0.9542(2) 0.09375(10) 0.0352(5) Uani 1 1 d .
O2 O 0.54963(17) 0.96098(19) -0.07054(9) 0.0586(5) Uani 1 1 d U
C10 C 0.86687(19) 0.8753(2) 0.09518(10) 0.0358(5) Uani 1 1 d .
N2 N 0.76874(15) 0.93607(17) 0.07047(9) 0.0369(4) Uani 1 1 d .
N4 N 0.48489(15) 0.69202(17) 0.04836(9) 0.0372(4) Uani 1 1 d .
N3 N 0.36073(15) 0.53968(17) 0.02716(10) 0.0386(4) Uani 1 1 d .
C20 C 0.4810(2) 0.6175(2) 0.10399(12) 0.0409(5) Uani 1 1 d .
O3 O 0.7005(2) 0.8426(2) -0.08419(11) 0.0697(6) Uani 1 1 d .
C15 C 0.4033(2) 0.5221(2) 0.09132(12) 0.0413(5) Uani 1 1 d .
C7 C 1.0862(2) 0.7986(3) 0.13482(12) 0.0507(6) Uani 1 1 d .
H7 H 1.1595 0.7704 0.1479 0.061 Uiso 1 1 calc R
C6 C 1.0731(2) 0.9174(2) 0.11366(11) 0.0442(5) Uani 1 1 d .
H6 H 1.1357 0.9708 0.1127 0.053 Uiso 1 1 calc R
C21 C 0.6298(2) 0.9212(2) -0.10424(12) 0.0444(5) Uani 1 1 d .
C3 C 0.9887(2) 1.1744(2) 0.06007(12) 0.0443(5) Uani 1 1 d .
H3A H 0.9520 1.2255 0.0261 0.053 Uiso 1 1 calc R
H3B H 1.0652 1.1528 0.0456 0.053 Uiso 1 1 calc R
C8 C 0.9920(2) 0.7194(3) 0.13707(13) 0.0530(6) Uani 1 1 d .
H8 H 1.0039 0.6398 0.1521 0.064 Uiso 1 1 calc R
C9 C 0.8815(2) 0.7559(2) 0.11754(12) 0.0459(6) Uani 1 1 d .
H9 H 0.8190 0.7024 0.1193 0.055 Uiso 1 1 calc R
C19 C 0.5410(3) 0.6253(3) 0.16513(13) 0.0542(6) Uani 1 1 d .
H19 H 0.5935 0.6880 0.1745 0.065 Uiso 1 1 calc R
C22 C 0.6439(2) 0.9715(3) -0.17316(13) 0.0531(6) Uani 1 1 d .
C16 C 0.3820(3) 0.4314(3) 0.13791(15) 0.0563(7) Uani 1 1 d .
H16 H 0.3302 0.3679 0.1290 0.068 Uiso 1 1 calc R
C17 C 0.4415(3) 0.4412(3) 0.19735(15) 0.0660(8) Uani 1 1 d .
H17 H 0.4300 0.3824 0.2297 0.079 Uiso 1 1 calc R
C24 C 0.6019(4) 1.0870(4) -0.1876(2) 0.0964(13) Uani 1 1 d .
H24A H 0.6104 1.1201 -0.2295 0.116 Uiso 1 1 calc R
H24B H 0.5651 1.1317 -0.1554 0.116 Uiso 1 1 calc R
C18 C 0.5187(3) 0.5359(3) 0.21111(14) 0.0676(8) Uani 1 1 d .
H18 H 0.5565 0.5392 0.2525 0.081 Uiso 1 1 calc R
C23 C 0.7006(3) 0.8987(4) -0.21957(16) 0.0787(10) Uani 1 1 d .
H23A H 0.7074 0.9437 -0.2600 0.118 Uiso 1 1 calc R
H23B H 0.6566 0.8256 -0.2282 0.118 Uiso 1 1 calc R
H23C H 0.7764 0.8774 -0.2021 0.118 Uiso 1 1 calc R
O1 O 0.72392(13) 1.24391(15) 0.06680(8) 0.0407(4) Uani 1 1 d .
C11 C 0.3851(2) 0.6946(2) -0.06308(12) 0.0411(5) Uani 1 1 d .
H11A H 0.4457 0.7517 -0.0740 0.049 Uiso 1 1 calc R
H11B H 0.3845 0.6293 -0.0956 0.049 Uiso 1 1 calc R
C1 C 0.7267(2) 1.1405(2) 0.02384(12) 0.0415(5) Uani 1 1 d .
H1A H 0.7549 1.1648 -0.0188 0.050 Uiso 1 1 calc R
H1B H 0.6493 1.1075 0.0170 0.050 Uiso 1 1 calc R
C13 C 0.2730(2) 0.4635(2) -0.00677(15) 0.0504(6) Uani 1 1 d .
H13A H 0.2861 0.3786 0.0054 0.060 Uiso 1 1 calc R
H13B H 0.2809 0.4706 -0.0542 0.060 Uiso 1 1 calc R
C4 C 1.0008(3) 1.2462(3) 0.12359(14) 0.0614(7) Uani 1 1 d .
H4A H 0.9257 1.2718 0.1368 0.092 Uiso 1 1 calc R
H4B H 1.0483 1.3168 0.1169 0.092 Uiso 1 1 calc R
H4C H 1.0362 1.1957 0.1576 0.092 Uiso 1 1 calc R
C14 C 0.1524(2) 0.4990(3) 0.0101(2) 0.0757(10) Uani 1 1 d .
H14A H 0.1461 0.4987 0.0574 0.114 Uiso 1 1 calc R
H14B H 0.0983 0.4417 -0.0095 0.114 Uiso 1 1 calc R
H14C H 0.1357 0.5795 -0.0067 0.114 Uiso 1 1 calc R
C25 C 0.3382(4) 0.8872(5) 0.79034(19) 0.0999(13) Uani 1 1 d .
H25A H 0.3797 0.8218 0.7703 0.150 Uiso 1 1 calc R
H25B H 0.2645 0.8577 0.8039 0.150 Uiso 1 1 calc R
H25C H 0.3821 0.9172 0.8283 0.150 Uiso 1 1 calc R
C26 C 0.3209(4) 0.9822(6) 0.7444(3) 0.1174(17) Uani 1 1 d .
N5 N 0.3087(5) 1.0569(7) 0.7077(4) 0.235(4) 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
N4 Ag1 N2 142.58(7) . .
N4 Ag1 O2 110.78(7) . .
N2 Ag1 O2 104.35(7) . .
N4 C12 N3 112.3(2) . .
N4 C12 C11 124.2(2) . .
N3 C12 C11 123.5(2) . .
C2 N1 C5 106.59(18) . .
C2 N1 C3 128.33(19) . .
C5 N1 C3 124.93(19) . .
N2 C2 N1 113.00(19) . .
N2 C2 C1 123.0(2) . .
N1 C2 C1 124.0(2) . .
N1 C5 C6 131.8(2) . .
N1 C5 C10 105.89(18) . .
C6 C5 C10 122.3(2) . .
C21 O2 Ag1 99.26(16) . .
C9 C10 N2 130.7(2) . .
C9 C10 C5 120.0(2) . .
N2 C10 C5 109.21(19) . .
C2 N2 C10 105.30(18) . .
C2 N2 Ag1 124.56(15) . .
C10 N2 Ag1 127.92(15) . .
C12 N4 C20 105.47(19) . .
C12 N4 Ag1 127.90(15) . .
C20 N4 Ag1 126.54(15) . .
C12 N3 C15 107.14(19) . .
C12 N3 C13 127.7(2) . .
C15 N3 C13 125.1(2) . .
N4 C20 C15 109.3(2) . .
N4 C20 C19 130.5(2) . .
C15 C20 C19 120.2(2) . .
N3 C15 C20 105.76(19) . .
N3 C15 C16 131.8(2) . .
C20 C15 C16 122.4(2) . .
C6 C7 C8 121.4(2) . .
C7 C6 C5 116.9(2) . .
O3 C21 O2 123.7(2) . .
O3 C21 C22 117.3(2) . .
O2 C21 C22 118.9(2) . .
N1 C3 C4 112.5(2) . .
C9 C8 C7 121.8(3) . .
C8 C9 C10 117.6(2) . .
C18 C19 C20 117.0(3) . .
C24 C22 C23 123.0(3) . .
C24 C22 C21 118.5(3) . .
C23 C22 C21 118.5(3) . .
C17 C16 C15 116.3(3) . .
C16 C17 C18 122.2(3) . .
C19 C18 C17 121.9(3) . .
C1 O1 C11 112.45(17) . 3_675
O1 C11 C12 112.44(18) 3_675 .
O1 C1 C2 108.94(18) . .
N3 C13 C14 112.3(2) . .
N5 C26 C25 179.1(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N4 2.2268(19) .
Ag1 N2 2.2476(19) .
Ag1 O2 2.493(2) .
C12 N4 1.325(3) .
C12 N3 1.359(3) .
C12 C11 1.492(3) .
N1 C2 1.363(3) .
N1 C5 1.379(3) .
N1 C3 1.467(3) .
C2 N2 1.316(3) .
C2 C1 1.490(3) .
C5 C6 1.390(3) .
C5 C10 1.398(3) .
O2 C21 1.249(3) .
C10 C9 1.390(3) .
C10 N2 1.390(3) .
N4 C20 1.391(3) .
N3 C15 1.382(3) .
N3 C13 1.462(3) .
C20 C15 1.393(3) .
C20 C19 1.396(4) .
O3 C21 1.243(3) .
C15 C16 1.395(3) .
C7 C6 1.375(4) .
C7 C8 1.393(4) .
C21 C22 1.512(4) .
C3 C4 1.506(4) .
C8 C9 1.381(4) .
C19 C18 1.379(4) .
C22 C24 1.380(5) .
C22 C23 1.410(5) .
C16 C17 1.365(5) .
C17 C18 1.388(5) .
O1 C1 1.426(3) .
O1 C11 1.427(3) 3_675
C11 O1 1.427(3) 3_675
C13 C14 1.498(4) .
C25 C26 1.402(6) .
C26 N5 1.107(6) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16 O3 0.93 2.49 3.314(4) 147.3 3_665
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C5 N1 C2 N2 0.0(2) . .
C3 N1 C2 N2 -175.7(2) . .
C5 N1 C2 C1 -178.4(2) . .
C3 N1 C2 C1 5.9(3) . .
C2 N1 C5 C6 177.4(2) . .
C3 N1 C5 C6 -6.7(4) . .
C2 N1 C5 C10 0.4(2) . .
C3 N1 C5 C10 176.22(19) . .
N4 Ag1 O2 C21 -101.13(16) . .
N2 Ag1 O2 C21 65.75(16) . .
N1 C5 C10 C9 177.9(2) . .
C6 C5 C10 C9 0.5(3) . .
N1 C5 C10 N2 -0.6(2) . .
C6 C5 C10 N2 -178.01(19) . .
N1 C2 N2 C10 -0.4(2) . .
C1 C2 N2 C10 178.1(2) . .
N1 C2 N2 Ag1 -164.53(13) . .
C1 C2 N2 Ag1 13.9(3) . .
C9 C10 N2 C2 -177.7(2) . .
C5 C10 N2 C2 0.6(2) . .
C9 C10 N2 Ag1 -14.3(3) . .
C5 C10 N2 Ag1 164.04(14) . .
N4 Ag1 N2 C2 -174.34(15) . .
O2 Ag1 N2 C2 26.10(19) . .
N4 Ag1 N2 C10 25.2(2) . .
O2 Ag1 N2 C10 -134.40(17) . .
N3 C12 N4 C20 0.1(2) . .
C11 C12 N4 C20 177.7(2) . .
N3 C12 N4 Ag1 176.88(13) . .
C11 C12 N4 Ag1 -5.6(3) . .
N2 Ag1 N4 C12 -149.17(17) . .
O2 Ag1 N4 C12 9.6(2) . .
N2 Ag1 N4 C20 27.0(2) . .
O2 Ag1 N4 C20 -174.25(17) . .
N4 C12 N3 C15 0.1(2) . .
C11 C12 N3 C15 -177.5(2) . .
N4 C12 N3 C13 177.6(2) . .
C11 C12 N3 C13 0.0(3) . .
C12 N4 C20 C15 -0.3(2) . .
Ag1 N4 C20 C15 -177.10(14) . .
C12 N4 C20 C19 179.1(3) . .
Ag1 N4 C20 C19 2.2(4) . .
C12 N3 C15 C20 -0.3(2) . .
C13 N3 C15 C20 -177.8(2) . .
C12 N3 C15 C16 -179.0(2) . .
C13 N3 C15 C16 3.4(4) . .
N4 C20 C15 N3 0.3(2) . .
C19 C20 C15 N3 -179.1(2) . .
N4 C20 C15 C16 179.2(2) . .
C19 C20 C15 C16 -0.2(4) . .
C8 C7 C6 C5 -0.9(4) . .
N1 C5 C6 C7 -176.4(2) . .
C10 C5 C6 C7 0.3(3) . .
Ag1 O2 C21 O3 5.3(3) . .
Ag1 O2 C21 C22 -173.98(18) . .
C2 N1 C3 C4 94.2(3) . .
C5 N1 C3 C4 -80.8(3) . .
C6 C7 C8 C9 0.7(4) . .
C7 C8 C9 C10 0.1(4) . .
N2 C10 C9 C8 177.4(2) . .
C5 C10 C9 C8 -0.7(3) . .
N4 C20 C19 C18 -179.7(3) . .
C15 C20 C19 C18 -0.4(4) . .
O3 C21 C22 C24 -154.4(3) . .
O2 C21 C22 C24 25.0(4) . .
O3 C21 C22 C23 24.9(4) . .
O2 C21 C22 C23 -155.8(3) . .
N3 C15 C16 C17 178.9(2) . .
C20 C15 C16 C17 0.3(4) . .
C15 C16 C17 C18 0.2(4) . .
C20 C19 C18 C17 0.9(4) . .
C16 C17 C18 C19 -0.8(5) . .
N4 C12 C11 O1 -102.4(3) . 3_675
N3 C12 C11 O1 74.9(3) . 3_675
C11 O1 C1 C2 -148.20(19) 3_675 .
N2 C2 C1 O1 118.8(2) . .
N1 C2 C1 O1 -62.9(3) . .
C12 N3 C13 C14 -94.3(3) . .
C15 N3 C13 C14 82.7(3) . .
