#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/88/7108827.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_7108827
loop_
_publ_author_name
'Sheng-Chun Chen'
'Zhi-Hui Zhang'
'Qun Chen'
'Li-Qun Wang'
'Juan Xu'
'Ming-Yang He'
'Miao Du'
'Xiao-Ping Yang'
'Richard A.Jones'
_publ_section_title
;
 An efficient strategy to achieve hydrophilic polymeric silver(I)
 materials with exceptional antibacterial activity
;
_journal_name_full               Chem.Commun.
_journal_page_first              1270
_journal_paper_doi               10.1039/c2cc36538c
_journal_volume                  49
_journal_year                    2012
_chemical_formula_moiety         'C19 H7 Ag4 F8 N O9 '
_chemical_formula_sum            'C19 H7 Ag4 F8 N O9'
_chemical_formula_weight         976.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 108.8200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6663(14)
_cell_length_b                   11.4910(11)
_cell_length_c                   13.2146(12)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.24
_cell_volume                     2251.7(4)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19131
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    3.551
_exptl_absorpt_correction_T_max  0.395
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5200
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0295
_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)+(0.0377P)²+4.8336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                4730
_reflns_number_total             5200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc36538c.txt
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7108827
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.485218(19) 0.65379(3) 0.31658(2) 0.02521(9) Uani 1 1 d . . .
Ag2 Ag 0.587947(19) 0.87196(3) 0.37057(2) 0.02689(9) Uani 1 1 d . . .
Ag3 Ag 0.48844(2) 0.39030(3) 0.42058(3) 0.02801(9) Uani 1 1 d . . .
Ag4 Ag 0.42861(2) 0.83434(3) 0.49214(2) 0.03283(10) Uani 1 1 d . . .
C1 C 0.6896(2) 0.6751(3) 0.4995(3) 0.0188(7) Uani 1 1 d . . .
C2 C 0.7701(2) 0.6077(3) 0.5714(3) 0.0186(7) Uani 1 1 d . . .
C3 C 0.7594(2) 0.4930(3) 0.6015(3) 0.0186(7) Uani 1 1 d . . .
C4 C 0.8334(3) 0.4310(3) 0.6632(3) 0.0230(7) Uani 1 1 d . . .
C5 C 0.9187(3) 0.4809(4) 0.7003(3) 0.0268(8) Uani 1 1 d . . .
C6 C 0.9295(2) 0.5943(4) 0.6737(3) 0.0271(8) Uani 1 1 d . . .
C7 C 0.8565(3) 0.6568(3) 0.6090(3) 0.0234(8) Uani 1 1 d . . .
C8 C 0.6672(2) 0.4349(3) 0.5766(3) 0.0187(7) Uani 1 1 d . . .
C9 C 0.3916(2) 0.9051(3) 0.2601(3) 0.0195(7) Uani 1 1 d . . .
C10 C 0.3089(2) 0.9807(3) 0.2202(3) 0.0214(7) Uani 1 1 d . A .
C11 C 0.3148(3) 1.0967(4) 0.2521(3) 0.0250(8) Uani 1 1 d . . .
C12 C 0.2385(4) 1.1658(4) 0.2127(4) 0.0417(12) Uani 1 1 d D A .
C13 C 0.1566(3) 1.1216(6) 0.1477(4) 0.0583(19) Uani 1 1 d D . .
C14 C 0.1532(3) 1.0051(6) 0.1187(4) 0.0510(16) Uani 1 1 d D A .
C15 C 0.2285(3) 0.9364(5) 0.1544(3) 0.0348(10) Uani 1 1 d . . .
C16 C 0.3989(3) 1.1434(3) 0.3327(3) 0.0269(8) Uani 1 1 d . . .
C17 C 0.7175(3) 1.0917(4) 0.3864(3) 0.0353(10) Uani 1 1 d . . .
H17 H 0.7284 1.1107 0.3232 0.042 Uiso 1 1 calc R . .
C18 C 0.7772(3) 1.0474(4) 0.5745(3) 0.0342(9) Uani 1 1 d . . .
H18A H 0.7651 1.1175 0.6070 0.051 Uiso 1 1 calc R . .
H18B H 0.8313 1.0120 0.6205 0.051 Uiso 1 1 calc R . .
H18C H 0.7276 0.9944 0.5634 0.051 Uiso 1 1 calc R . .
C19 C 0.8803(4) 1.0923(6) 0.4708(5) 0.0615(15) Uani 1 1 d U . .
H19A H 0.8783 1.1191 0.4013 0.092 Uiso 1 1 calc R . .
H19B H 0.9127 1.0200 0.4863 0.092 Uiso 1 1 calc R . .
H19C H 0.9103 1.1492 0.5235 0.092 Uiso 1 1 calc R . .
F1 F 0.82427(16) 0.3201(2) 0.6930(2) 0.0334(5) Uani 1 1 d . . .
F2 F 0.98981(16) 0.4204(2) 0.7638(2) 0.0392(6) Uani 1 1 d . . .
F3 F 1.01179(16) 0.6449(2) 0.7116(2) 0.0393(6) Uani 1 1 d . . .
F4 F 0.87382(16) 0.7658(2) 0.5867(2) 0.0351(6) Uani 1 1 d . . .
F5 F 0.2415(3) 1.2801(3) 0.2388(3) 0.0704(12) Uani 1 1 d D . .
F6A F 0.0757(3) 1.1735(5) 0.1049(4) 0.0411(9) Uani 0.614(6) 1 d PDU A 1
F7A F 0.0786(3) 0.9446(5) 0.0497(4) 0.0368(9) Uani 0.614(6) 1 d PDU A 1
F6B F 0.0977(5) 1.2194(7) 0.1249(6) 0.0411(9) Uani 0.386(6) 1 d PDU A 2
F7B F 0.0689(4) 0.9962(8) 0.0598(6) 0.0368(9) Uani 0.386(6) 1 d PDU A 2
F8 F 0.2200(2) 0.8256(3) 0.1207(2) 0.0499(8) Uani 1 1 d . A .
N1 N 0.7886(2) 1.0750(4) 0.4730(3) 0.0337(8) Uani 1 1 d . . .
O1 O 0.61605(18) 0.6206(2) 0.4664(2) 0.0251(6) Uani 1 1 d . . .
O2 O 0.70350(18) 0.7775(2) 0.4778(2) 0.0300(6) Uani 1 1 d . . .
O3 O 0.64460(19) 0.3623(2) 0.5016(2) 0.0264(6) Uani 1 1 d . . .
O4 O 0.62385(17) 0.4628(2) 0.6381(2) 0.0234(5) Uani 1 1 d . . .
O5 O 0.38194(19) 0.8101(2) 0.3026(2) 0.0259(6) Uani 1 1 d . . .
O6 O 0.46380(16) 0.9447(2) 0.2504(2) 0.0203(5) Uani 1 1 d . . .
O7 O 0.42899(19) 1.0882(3) 0.4190(2) 0.0270(6) Uani 1 1 d . . .
O8 O 0.4338(3) 1.2329(3) 0.3082(3) 0.0474(9) Uani 1 1 d . . .
O9 O 0.63753(19) 1.0839(2) 0.3831(2) 0.0273(6) 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'
F F 0.0171 0.0103 '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
O1 Ag1 O5 124.52(10) . .
O1 Ag1 O4 101.26(9) . 3_666
O5 Ag1 O4 85.40(9) . 3_666
O1 Ag1 O8 96.92(11) . 2_645
O5 Ag1 O8 98.52(10) . 2_645
O4 Ag1 O8 154.83(11) 3_666 2_645
O1 Ag1 Ag2 71.16(7) . .
O5 Ag1 Ag2 71.41(7) . .
O4 Ag1 Ag2 142.70(7) 3_666 .
O8 Ag1 Ag2 60.35(8) 2_645 .
O1 Ag1 Ag3 67.35(7) . .
O5 Ag1 Ag3 129.68(7) . .
O4 Ag1 Ag3 45.78(6) 3_666 .
O8 Ag1 Ag3 130.45(7) 2_645 .
Ag2 Ag1 Ag3 138.028(13) . .
O2 Ag2 O6 172.10(10) . .
O2 Ag2 O9 105.11(10) . .
O6 Ag2 O9 82.31(9) . .
O2 Ag2 Ag1 90.45(7) . .
O6 Ag2 Ag1 82.17(7) . .
O9 Ag2 Ag1 164.44(7) . .
O8 Ag3 O3 107.40(13) 1_545 .
O8 Ag3 O4 105.22(12) 1_545 3_666
O3 Ag3 O4 142.69(10) . 3_666
O8 Ag3 O1 99.35(11) 1_545 3_666
O3 Ag3 O1 119.75(9) . 3_666
O4 Ag3 O1 71.29(9) 3_666 3_666
O8 Ag3 Ag4 66.04(10) 1_545 3_666
O3 Ag3 Ag4 56.02(7) . 3_666
O4 Ag3 Ag4 158.96(6) 3_666 3_666
O1 Ag3 Ag4 90.75(6) 3_666 3_666
O8 Ag3 Ag3 165.05(10) 1_545 3_666
O3 Ag3 Ag3 85.92(7) . 3_666
O4 Ag3 Ag3 64.78(7) 3_666 3_666
O1 Ag3 Ag3 67.41(6) 3_666 3_666
Ag4 Ag3 Ag3 119.103(17) 3_666 3_666
O8 Ag3 Ag1 119.50(8) 1_545 .
O3 Ag3 Ag1 100.81(7) . .
O4 Ag3 Ag1 46.15(6) 3_666 .
O1 Ag3 Ag1 111.13(6) 3_666 .
Ag4 Ag3 Ag1 154.887(14) 3_666 .
Ag3 Ag3 Ag1 62.604(13) 3_666 .
O7 Ag4 O5 119.42(10) 3_676 .
O7 Ag4 O9 93.41(9) 3_676 3_676
O5 Ag4 O9 135.32(10) . 3_676
O7 Ag4 O3 133.52(10) 3_676 3_666
O5 Ag4 O3 86.67(9) . 3_666
O9 Ag4 O3 91.50(9) 3_676 3_666
O7 Ag4 Ag3 84.73(7) 3_676 3_666
O5 Ag4 Ag3 104.76(7) . 3_666
O9 Ag4 Ag3 107.87(7) 3_676 3_666
O3 Ag4 Ag3 50.04(6) 3_666 3_666
O2 C1 O1 126.7(3) . .
O2 C1 C2 116.9(3) . .
O1 C1 C2 116.4(3) . .
C7 C2 C3 117.9(3) . .
C7 C2 C1 121.8(3) . .
C3 C2 C1 120.3(3) . .
C4 C3 C2 119.9(3) . .
C4 C3 C8 117.2(3) . .
C2 C3 C8 122.8(3) . .
F1 C4 C3 120.7(3) . .
F1 C4 C5 117.7(3) . .
C3 C4 C5 121.6(3) . .
F2 C5 C6 120.1(4) . .
F2 C5 C4 120.9(4) . .
C6 C5 C4 119.0(3) . .
F3 C6 C5 119.6(4) . .
F3 C6 C7 120.2(4) . .
C5 C6 C7 120.2(3) . .
F4 C7 C6 115.8(3) . .
F4 C7 C2 122.8(3) . .
C6 C7 C2 121.4(3) . .
O3 C8 O4 127.3(3) . .
O3 C8 C3 117.8(3) . .
O4 C8 C3 114.8(3) . .
O5 C9 O6 126.7(3) . .
O5 C9 C10 116.3(3) . .
O6 C9 C10 117.0(3) . .
C15 C10 C11 120.2(4) . .
C15 C10 C9 121.1(4) . .
C11 C10 C9 118.7(3) . .
C12 C11 C10 117.9(4) . .
C12 C11 C16 121.0(4) . .
C10 C11 C16 121.0(3) . .
F5 C12 C11 120.2(5) . .
F5 C12 C13 117.5(4) . .
C11 C12 C13 122.3(4) . .
F6A C13 C14 111.3(6) . .
F6A C13 C12 130.7(6) . .
C14 C13 C12 118.0(4) . .
C14 C13 F6B 137.6(6) . .
C12 C13 F6B 104.4(6) . .
F7B C14 C15 138.9(7) . .
F7B C14 C13 100.5(6) . .
C15 C14 C13 120.6(4) . .
C15 C14 F7A 112.3(6) . .
C13 C14 F7A 127.1(5) . .
F8 C15 C14 116.8(4) . .
F8 C15 C10 122.2(4) . .
C14 C15 C10 121.0(5) . .
O8 C16 O7 125.5(4) . .
O8 C16 C11 117.7(4) . .
O7 C16 C11 116.8(4) . .
O9 C17 N1 125.1(4) . .
O9 C17 H17 117.5 . .
N1 C17 H17 117.5 . .
N1 C18 H18A 109.5 . .
N1 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N1 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N1 C19 H19A 109.5 . .
N1 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N1 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 N1 C18 120.8(4) . .
C17 N1 C19 121.4(4) . .
C18 N1 C19 117.7(4) . .
C1 O1 Ag1 131.0(2) . .
C1 O1 Ag3 120.6(2) . 3_666
Ag1 O1 Ag3 87.23(9) . 3_666
C1 O2 Ag2 116.5(2) . .
C8 O3 Ag3 104.8(2) . .
C8 O3 Ag4 125.3(2) . 3_666
Ag3 O3 Ag4 73.94(8) . 3_666
C8 O4 Ag3 117.8(2) . 3_666
C8 O4 Ag1 126.6(2) . 3_666
Ag3 O4 Ag1 88.07(9) 3_666 3_666
C9 O5 Ag1 120.8(2) . .
C9 O5 Ag4 109.1(2) . .
Ag1 O5 Ag4 92.08(10) . .
C9 O6 Ag2 113.3(2) . .
C16 O7 Ag4 106.4(3) . 3_676
C16 O8 Ag3 125.1(3) . 1_565
C16 O8 Ag1 102.9(3) . 2_655
Ag3 O8 Ag1 122.25(15) 1_565 2_655
C17 O9 Ag4 127.0(3) . 3_676
C17 O9 Ag2 110.7(3) . .
Ag4 O9 Ag2 103.23(10) 3_676 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O1 2.376(3) .
Ag1 O5 2.384(3) .
Ag1 O4 2.395(3) 3_666
Ag1 O8 2.550(4) 2_645
Ag1 Ag2 2.9399(5) .
Ag1 Ag3 3.3187(5) .
Ag2 O2 2.193(3) .
Ag2 O6 2.238(2) .
Ag2 O9 2.545(3) .
Ag3 O8 2.321(3) 1_545
Ag3 O3 2.355(3) .
Ag3 O4 2.380(3) 3_666
Ag3 O1 2.550(3) 3_666
Ag3 Ag4 2.9521(5) 3_666
Ag3 Ag3 3.2252(6) 3_666
Ag4 O7 2.336(3) 3_676
Ag4 O5 2.388(3) .
Ag4 O9 2.403(3) 3_676
Ag4 O3 2.548(3) 3_666
Ag4 Ag3 2.9522(5) 3_666
C1 O2 1.246(5) .
C1 O1 1.259(4) .
C1 C2 1.523(5) .
C2 C7 1.401(5) .
C2 C3 1.402(5) .
C3 C4 1.382(5) .
C3 C8 1.527(5) .
C4 F1 1.355(4) .
C4 C5 1.391(5) .
C5 F2 1.351(4) .
C5 C6 1.375(6) .
C6 F3 1.354(4) .
C6 C7 1.388(5) .
C7 F4 1.335(4) .
C8 O3 1.256(5) .
C8 O4 1.257(4) .
C9 O5 1.259(5) .
C9 O6 1.264(4) .
C9 C10 1.507(5) .
C10 C15 1.376(5) .
C10 C11 1.393(6) .
C11 C12 1.389(6) .
C11 C16 1.501(6) .
C12 F5 1.355(5) .
C12 C13 1.390(9) .
C13 F6A 1.349(5) .
C13 C14 1.388(9) .
C13 F6B 1.423(7) .
C14 F7B 1.303(6) .
C14 C15 1.370(7) .
C14 F7A 1.411(6) .
C15 F8 1.342(6) .
C16 O8 1.256(5) .
C16 O7 1.256(5) .
C17 O9 1.243(5) .
C17 N1 1.328(6) .
C17 H17 0.9300 .
C18 N1 1.444(5) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 N1 1.460(7) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
O1 Ag3 2.550(3) 3_666
O3 Ag4 2.548(3) 3_666
O4 Ag3 2.380(3) 3_666
O4 Ag1 2.394(3) 3_666
O7 Ag4 2.336(3) 3_676
O8 Ag3 2.321(3) 1_565
O8 Ag1 2.550(4) 2_655
O9 Ag4 2.403(3) 3_676
