#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/90/7019082.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_7019082
loop_
_publ_author_name
'McCann, Malachy'
'Curran, Robert'
'Ben-Shoshan, Marcia'
'McKee, Vickie'
'Tahir, Asif Ali'
'Devereux, Michael'
'Kavanagh, Kevin'
'Creaven, Bernadette S.'
'Kellett, Andrew'
_publ_section_title
;
 Silver(i) complexes of 9-anthracenecarboxylic acid and imidazoles:
 synthesis, structure and antimicrobial activity.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6516
_journal_page_last               6527
_journal_paper_doi               10.1039/c2dt12166b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C23.3 H20.3 Ag N5.3 O2'
_chemical_formula_weight         514.42
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.8640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7905(5)
_cell_length_b                   14.2012(7)
_cell_length_c                   16.3251(9)
_cell_measurement_reflns_used    4985
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.24
_cell_volume                     2221.3(2)
_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      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19005
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  0.8273
_exptl_absorpt_correction_T_min  0.7471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2004/1, Sheldrick, G.M., (2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1041
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.936
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4361
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0347
_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)+(0.0238P)²+2.7129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                3567
_reflns_number_total             4361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12166b.txt
_cod_data_source_block           Complex_3(rc31a)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C23.30 H20.30 Ag N5.30 O2'
_cod_database_code               7019082
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.24214(3) 0.816277(17) 0.151165(18) 0.04991(10) Uani 1 1 d . . .
O1 O 0.5308(2) 1.38384(13) 0.17038(15) 0.0439(5) Uani 1 1 d . . .
O2 O 0.35086(19) 1.29454(13) 0.18527(13) 0.0357(5) Uani 1 1 d . . .
C1 C 0.4781(3) 1.30832(18) 0.18870(17) 0.0294(6) Uani 1 1 d . . .
C2 C 0.5761(3) 1.22615(18) 0.21632(17) 0.0280(6) Uani 1 1 d . . .
C3 C 0.6311(3) 1.2131(2) 0.30153(17) 0.0331(6) Uani 1 1 d . . .
C4 C 0.6059(3) 1.2786(2) 0.36316(19) 0.0435(8) Uani 1 1 d . . .
H4 H 0.5497 1.3325 0.3462 0.052 Uiso 1 1 calc R . .
C5 C 0.6609(4) 1.2649(3) 0.4452(2) 0.0624(11) Uani 1 1 d . . .
H5 H 0.6435 1.3097 0.4851 0.075 Uiso 1 1 calc R . .
C6 C 0.7434(4) 1.1857(4) 0.4724(3) 0.0743(14) Uani 1 1 d . . .
H6 H 0.7802 1.1770 0.5305 0.089 Uiso 1 1 calc R . .
C7 C 0.7710(4) 1.1215(3) 0.4165(2) 0.0615(11) Uani 1 1 d . . .
H7 H 0.8270 1.0682 0.4360 0.074 Uiso 1 1 calc R . .
C8 C 0.7171(3) 1.1328(2) 0.32837(19) 0.0416(8) Uani 1 1 d . . .
C9 C 0.7445(3) 1.0695(2) 0.2689(2) 0.0473(9) Uani 1 1 d . . .
H9 H 0.8003 1.0157 0.2869 0.057 Uiso 1 1 calc R . .
C10 C 0.6927(3) 1.0826(2) 0.1842(2) 0.0380(7) Uani 1 1 d . . .
C11 C 0.7215(4) 1.0188(2) 0.1228(3) 0.0555(10) Uani 1 1 d . . .
H11 H 0.7751 0.9639 0.1402 0.067 Uiso 1 1 calc R . .
C12 C 0.6751(4) 1.0342(2) 0.0412(3) 0.0595(10) Uani 1 1 d . . .
H12 H 0.6972 0.9909 0.0015 0.071 Uiso 1 1 calc R . .
C13 C 0.5933(4) 1.1145(2) 0.0132(2) 0.0494(8) Uani 1 1 d . . .
H13 H 0.5616 1.1249 -0.0451 0.059 Uiso 1 1 calc R . .
C14 C 0.5598(3) 1.1767(2) 0.06879(18) 0.0370(7) Uani 1 1 d . . .
H14 H 0.5036 1.2298 0.0490 0.044 Uiso 1 1 calc R . .
C15 C 0.6077(3) 1.16370(18) 0.15665(17) 0.0293(6) Uani 1 1 d . . .
N21 N 0.2503(3) 0.66879(17) 0.13028(16) 0.0410(6) Uani 1 1 d . A .
C21 C 0.3655(3) 0.6183(2) 0.1498(2) 0.0426(7) Uani 1 1 d . . .
H21 H 0.4561 0.6440 0.1690 0.051 Uiso 1 1 calc R A .
N22 N 0.3386(3) 0.52692(17) 0.13925(16) 0.0403(6) Uani 1 1 d . A .
H22 H 0.4003 0.4810 0.1482 0.048 Uiso 1 1 calc R . .
C23 C 0.1986(3) 0.5171(2) 0.1122(2) 0.0454(8) Uani 1 1 d . . .
H23 H 0.1488 0.4597 0.0998 0.054 Uiso 1 1 calc R A .
C22 C 0.1441(3) 0.6046(2) 0.1064(2) 0.0439(8) Uani 1 1 d . A .
H22A H 0.0480 0.6196 0.0886 0.053 Uiso 1 1 calc R . .
N31 N 0.2061(2) 0.96401(16) 0.14831(15) 0.0363(6) Uani 1 1 d D A .
C31 C 0.2977(3) 1.0309(2) 0.17688(19) 0.0386(7) Uani 1 1 d D . .
H31 H 0.3930 1.0195 0.2014 0.046 Uiso 1 1 calc R A .
N32 N 0.2400(3) 1.11588(17) 0.16707(15) 0.0381(6) Uani 1 1 d D A .
H32 H 0.2823 1.1698 0.1816 0.046 Uiso 1 1 calc R . .
C32 C 0.1035(3) 1.1039(2) 0.1303(2) 0.0451(8) Uani 1 1 d D . .
H32A H 0.0354 1.1520 0.1158 0.054 Uiso 1 1 calc R A .
C33 C 0.0834(3) 1.0105(2) 0.1185(2) 0.0417(7) Uani 1 1 d D A .
H33 H -0.0025 0.9814 0.0933 0.050 Uiso 1 1 calc R . .
N51 N 0.5098(8) 0.8252(8) 0.2377(5) 0.073(2) Uani 0.70 1 d PU A 1
C52 C 0.5748(6) 0.8377(4) 0.3026(4) 0.0513(13) Uani 0.70 1 d PU A 1
C53 C 0.6625(9) 0.8530(12) 0.3860(5) 0.056(2) Uani 0.70 1 d PU A 1
H53A H 0.7596 0.8622 0.3809 0.084 Uiso 0.70 1 calc PR A 1
H53B H 0.6563 0.7981 0.4213 0.084 Uiso 0.70 1 calc PR A 1
H53C H 0.6300 0.9091 0.4114 0.084 Uiso 0.70 1 calc PR A 1
N41 N 0.4729(15) 0.8257(19) 0.2617(12) 0.062(4) Uani 0.30 1 d PDU A 2
C41 C 0.6000(13) 0.8369(10) 0.2512(10) 0.062(3) Uani 0.30 1 d PDU A 2
H41 H 0.6251 0.8349 0.1980 0.075 Uiso 0.30 1 calc PR A 2
N42 N 0.6917(10) 0.8515(7) 0.3226(8) 0.062(3) Uani 0.30 1 d PDU A 2
H42 H 0.7821 0.8607 0.3281 0.074 Uiso 0.30 1 calc PR A 2
C42 C 0.6206(19) 0.850(3) 0.3844(13) 0.070(5) Uani 0.30 1 d PDU A 2
H42A H 0.6567 0.8586 0.4425 0.084 Uiso 0.30 1 calc PR A 2
C43 C 0.4845(12) 0.8317(9) 0.3464(10) 0.075(4) Uani 0.30 1 d PDU A 2
H43 H 0.4096 0.8245 0.3748 0.089 Uiso 0.30 1 calc PR A 2
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N21 2.126(2) . y
Ag1 N31 2.126(2) . y
Ag1 N41 2.588(17) . y
Ag1 N51 2.713(8) . y
Ag1 O2 3.009(2) 2_545 y
O1 C1 1.253(3) . ?
O2 C1 1.251(3) . ?
C1 C2 1.519(3) . ?
C2 C3 1.397(4) . ?
C2 C15 1.398(4) . ?
C3 C4 1.428(4) . ?
C3 C8 1.433(4) . ?
C4 C5 1.351(5) . ?
C5 C6 1.403(6) . ?
C6 C7 1.357(6) . ?
C7 C8 1.436(5) . ?
C8 C9 1.388(5) . ?
C9 C10 1.385(4) . ?
C10 C11 1.422(5) . ?
C10 C15 1.438(4) . ?
C11 C12 1.334(5) . ?
C12 C13 1.414(5) . ?
C13 C14 1.355(4) . ?
C14 C15 1.426(4) . ?
N21 C21 1.319(4) . ?
N21 C22 1.377(4) . ?
C21 N22 1.329(4) . ?
N22 C23 1.357(4) . ?
C23 C22 1.349(4) . ?
N31 C31 1.323(4) . ?
N31 C33 1.370(4) . ?
C31 N32 1.329(4) . ?
N32 C32 1.359(4) . ?
C32 C33 1.350(4) . ?
N51 C52 1.132(9) . ?
C52 C53 1.468(10) . ?
N41 C41 1.301(15) . ?
N41 C43 1.366(16) . ?
C41 N42 1.334(15) . ?
N42 C42 1.339(17) . ?
C42 C43 1.373(17) . ?
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
N22 H22 O1 0.88 1.87 2.745(3) 178.3 1_545
N32 H32 O2 0.88 1.89 2.752(3) 165.5 .
N42 H42 O1 0.88 1.86 2.734(10) 174.8 2_645
