#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:16:10 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230431 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/72/7057281.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_7057281
loop_
_publ_author_name
'Villa-Pérez, C.'
'Ortega, I. C.'
'Vélez-Macías, A.'
'Payán, A. M.'
'Echeverría, G. A.'
'Soria, D. B.'
'Valencia-Uribe, G. C.'
_publ_section_title
;
 Crystal structure, physicochemical properties, Hirshfeld surface analysis
 and antibacterial activity assays of transition metal complexes of
 6-methoxyquinoline
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7166
_journal_paper_doi               10.1039/C8NJ00661J
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'Ag1, (N1 O3), (C10 H9 N1 O1)2'
_chemical_formula_sum            'C20 H18 Ag N3 O5'
_chemical_formula_weight         488.24
_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_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-12-29T10:00:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-12-29 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.470(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3869(2)
_cell_length_b                   15.0294(5)
_cell_length_c                   17.1175(5)
_cell_measurement_reflns_used    2493
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      73.2374
_cell_measurement_theta_min      3.9297
_cell_volume                     1879.67(10)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 16.0604
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0831785
_diffrn_orient_matrix_UB_12      0.0674759
_diffrn_orient_matrix_UB_13      0.0630027
_diffrn_orient_matrix_UB_21      0.0338248
_diffrn_orient_matrix_UB_22      0.0654029
_diffrn_orient_matrix_UB_23      -0.0656338
_diffrn_orient_matrix_UB_31      -0.1908287
_diffrn_orient_matrix_UB_32      0.0409206
_diffrn_orient_matrix_UB_33      0.0009829
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7973
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.397
_diffrn_reflns_theta_min         3.933
_exptl_absorpt_coefficient_mu    8.948
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.6405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_description       needle
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.043
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.00029(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3681
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0448P)²+7.1572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1535
_reflns_Friedel_coverage         0
_reflns_number_gt                2951
_reflns_number_total             3681
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj00661j2.cif
_cod_data_source_block           ag6mq
_cod_depositor_comments
'Adding full bibliography for 7057277--7057281.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7057281
_shelx_estimated_absorpt_t_min   0.136
_shelx_estimated_absorpt_t_max   0.7
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ag1 Ag 0.21873(8) 0.97089(4) 0.02623(3) 0.0645(2) Uani 1 1 d . .
N11 N 0.2908(7) 0.8951(4) -0.0723(3) 0.0479(12) Uani 1 1 d . .
C12 C 0.2628(9) 0.8075(5) -0.0758(4) 0.0546(16) Uani 1 1 d . .
H12 H 0.2275 0.7793 -0.032 0.066 Uiso 1 1 calc R U
C13 C 0.2835(9) 0.7563(4) -0.1410(4) 0.0530(15) Uani 1 1 d . .
H13 H 0.2657 0.6951 -0.1401 0.064 Uiso 1 1 calc R U
C14 C 0.3300(9) 0.7960(4) -0.2065(4) 0.0475(14) Uani 1 1 d . .
H14 H 0.3404 0.7622 -0.2511 0.057 Uiso 1 1 calc R U
C15 C 0.4098(8) 0.9333(4) -0.2728(3) 0.0417(13) Uani 1 1 d . .
H15 H 0.4218 0.9017 -0.3185 0.05 Uiso 1 1 calc R U
C16 C 0.4384(8) 1.0234(4) -0.2702(4) 0.0463(14) Uani 1 1 d . .
C17 C 0.4209(9) 1.0705(4) -0.2008(4) 0.0506(15) Uani 1 1 d . .
H17 H 0.4427 1.1315 -0.1989 0.061 Uiso 1 1 calc R U
C18 C 0.3731(9) 1.0294(4) -0.1365(4) 0.0510(15) Uani 1 1 d . .
H18 H 0.3609 1.0624 -0.0916 0.061 Uiso 1 1 calc R U
C19 C 0.3417(8) 0.9366(4) -0.1373(3) 0.0410(12) Uani 1 1 d . .
C110 C 0.3625(8) 0.8883(4) -0.2066(3) 0.0402(12) Uani 1 1 d . .
C111 C 0.4790(12) 1.0307(5) -0.4055(4) 0.0640(19) Uani 1 1 d . .
H11A H 0.51 1.0732 -0.4433 0.096 Uiso 1 1 calc R U
H11B H 0.5672 0.9834 -0.4 0.096 Uiso 1 1 calc R U
H11C H 0.3595 1.0068 -0.4234 0.096 Uiso 1 1 calc R U
O1 O 0.4793(7) 1.0734(3) -0.3309(3) 0.0562(11) Uani 1 1 d . .
N21 N 0.1813(7) 1.0835(4) 0.0997(3) 0.0508(13) Uani 1 1 d . .
C22 C 0.2231(9) 1.1640(5) 0.0737(4) 0.0564(17) Uani 1 1 d . .
H22 H 0.2484 1.169 0.0222 0.068 Uiso 1 1 calc R U
C23 C 0.2306(10) 1.2402(5) 0.1199(4) 0.0605(18) Uani 1 1 d . .
H23 H 0.2604 1.2946 0.0992 0.073 Uiso 1 1 calc R U
C24 C 0.1941(9) 1.2353(4) 0.1959(4) 0.0529(15) Uani 1 1 d . .
H24 H 0.199 1.286 0.2273 0.064 Uiso 1 1 calc R U
C25 C 0.1068(9) 1.1421(4) 0.3033(4) 0.0491(14) Uani 1 1 d . .
H25 H 0.112 1.191 0.3368 0.059 Uiso 1 1 calc R U
C26 C 0.0585(9) 1.0605(5) 0.3289(4) 0.0502(15) Uani 1 1 d . .
C27 C 0.0532(9) 0.9863(4) 0.2782(4) 0.0512(15) Uani 1 1 d . .
H27 H 0.0215 0.931 0.2964 0.061 Uiso 1 1 calc R U
C28 C 0.0931(9) 0.9936(4) 0.2040(4) 0.0513(15) Uani 1 1 d . .
H28 H 0.088 0.9438 0.1715 0.062 Uiso 1 1 calc R U
C29 C 0.1424(8) 1.0770(4) 0.1759(3) 0.0465(14) Uani 1 1 d . .
C210 C 0.1489(8) 1.1521(4) 0.2256(4) 0.0450(13) Uani 1 1 d . .
C211 C 0.0070(13) 1.1174(6) 0.4533(4) 0.078(2) Uani 1 1 d . .
H21A H -0.025 1.0972 0.5026 0.117 Uiso 1 1 calc R U
H21B H 0.1244 1.1461 0.4624 0.117 Uiso 1 1 calc R U
H21C H -0.0835 1.1589 0.4295 0.117 Uiso 1 1 calc R U
O2 O 0.0147(8) 1.0433(3) 0.4018(3) 0.0653(13) Uani 1 1 d . .
N3 N -0.0223(9) 1.2326(4) -0.0923(3) 0.0602(15) Uani 1 1 d . .
O3 O -0.1670(9) 1.1869(4) -0.0979(3) 0.0744(15) Uani 1 1 d . .
O4 O 0.1126(10) 1.2049(5) -0.1186(4) 0.100(2) Uani 1 1 d . .
O5 O -0.0202(9) 1.3053(4) -0.0590(3) 0.0814(16) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.282 '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_3
N21 Ag1 N11 159.5(2) .
N21 Ag1 Ag1 75.43(14) 3_575
N11 Ag1 Ag1 105.50(14) 3_575
C12 N11 C19 118.1(5) .
C12 N11 Ag1 120.0(4) .
C19 N11 Ag1 121.3(4) .
N11 C12 C13 123.4(6) .
N11 C12 H12 118.3 .
C13 C12 H12 118.3 .
C14 C13 C12 119.6(6) .
C14 C13 H13 120.2 .
C12 C13 H13 120.2 .
C13 C14 C110 119.9(6) .
C13 C14 H14 120.1 .
C110 C14 H14 120.1 .
C16 C15 C110 120.3(5) .
C16 C15 H15 119.8 .
C110 C15 H15 119.8 .
O1 C16 C15 125.1(6) .
O1 C16 C17 115.4(5) .
C15 C16 C17 119.5(6) .
C18 C17 C16 121.6(6) .
C18 C17 H17 119.2 .
C16 C17 H17 119.2 .
C17 C18 C19 120.3(6) .
C17 C18 H18 119.8 .
C19 C18 H18 119.8 .
N11 C19 C18 120.2(5) .
N11 C19 C110 121.4(5) .
C18 C19 C110 118.4(5) .
C15 C110 C14 122.5(5) .
C15 C110 C19 119.8(5) .
C14 C110 C19 117.7(5) .
O1 C111 H11A 109.5 .
O1 C111 H11B 109.5 .
H11A C111 H11B 109.5 .
O1 C111 H11C 109.5 .
H11A C111 H11C 109.5 .
H11B C111 H11C 109.5 .
C16 O1 C111 117.8(5) .
C22 N21 C29 117.9(6) .
C22 N21 Ag1 117.4(4) .
C29 N21 Ag1 124.0(4) .
N21 C22 C23 123.2(6) .
N21 C22 H22 118.4 .
C23 C22 H22 118.4 .
C24 C23 C22 120.0(6) .
C24 C23 H23 120 .
C22 C23 H23 120 .
C23 C24 C210 118.8(6) .
C23 C24 H24 120.6 .
C210 C24 H24 120.6 .
C26 C25 C210 120.0(6) .
C26 C25 H25 120 .
C210 C25 H25 120 .
O2 C26 C25 125.0(6) .
O2 C26 C27 115.2(6) .
C25 C26 C27 119.8(6) .
C28 C27 C26 121.6(6) .
C28 C27 H27 119.2 .
C26 C27 H27 119.2 .
C27 C28 C29 119.8(6) .
C27 C28 H28 120.1 .
C29 C28 H28 120.1 .
N21 C29 C28 119.1(6) .
N21 C29 C210 121.3(6) .
C28 C29 C210 119.6(6) .
C24 C210 C29 118.8(6) .
C24 C210 C25 122.0(6) .
C29 C210 C25 119.2(6) .
O2 C211 H21A 109.5 .
O2 C211 H21B 109.5 .
H21A C211 H21B 109.5 .
O2 C211 H21C 109.5 .
H21A C211 H21C 109.5 .
H21B C211 H21C 109.5 .
C26 O2 C211 117.1(6) .
O4 N3 O5 121.1(8) .
O4 N3 O3 120.8(7) .
O5 N3 O3 118.1(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N21 2.151(5) .
Ag1 N11 2.165(5) .
Ag1 Ag1 3.3406(12) 3_575
N11 C12 1.334(8) .
N11 C19 1.375(7) .
C12 C13 1.383(9) .
C12 H12 0.93 .
C13 C14 1.357(8) .
C13 H13 0.93 .
C14 C110 1.408(8) .
C14 H14 0.93 .
C15 C16 1.370(8) .
C15 C110 1.407(8) .
C15 H15 0.93 .
C16 O1 1.353(7) .
C16 C17 1.406(9) .
C17 C18 1.353(9) .
C17 H17 0.93 .
C18 C19 1.414(8) .
C18 H18 0.93 .
C19 C110 1.418(8) .
C111 O1 1.430(8) .
C111 H11A 0.96 .
C111 H11B 0.96 .
C111 H11C 0.96 .
N21 C22 1.340(9) .
N21 C29 1.380(8) .
C22 C23 1.388(10) .
C22 H22 0.93 .
C23 C24 1.369(9) .
C23 H23 0.93 .
C24 C210 1.408(9) .
C24 H24 0.93 .
C25 C26 1.367(9) .
C25 C210 1.417(8) .
C25 H25 0.93 .
C26 O2 1.360(7) .
C26 C27 1.409(9) .
C27 C28 1.351(9) .
C27 H27 0.93 .
C28 C29 1.409(9) .
C28 H28 0.93 .
C29 C210 1.411(9) .
C211 O2 1.426(9) .
C211 H21A 0.96 .
C211 H21B 0.96 .
C211 H21C 0.96 .
N3 O4 1.226(8) .
N3 O5 1.230(8) .
N3 O3 1.263(8) .
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
C12 H12 O3 0.93 2.39 3.157(8) 140 3_575
C13 H13 O1 0.93 2.57 3.359(8) 142.9 2_544
C22 H22 O4 0.93 2.53 3.330(9) 144.4 .
C25 H25 O3 0.93 2.6 3.380(9) 142.2 4_686
C28 H28 O3 0.93 2.45 3.353(9) 164 3_575
C12 H12 O3 0.93 2.39 3.157(8) 140 3_575
C13 H13 O1 0.93 2.57 3.359(8) 142.9 2_544
C22 H22 O4 0.93 2.53 3.330(9) 144.4 .
C25 H25 O3 0.93 2.6 3.380(9) 142.2 4_686
C28 H28 O3 0.93 2.45 3.353(9) 164 3_575
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
C19 N11 C12 C13 0.4(10)
Ag1 N11 C12 C13 171.7(5)
N11 C12 C13 C14 -1.8(11)
C12 C13 C14 C110 2.0(10)
C110 C15 C16 O1 -178.1(6)
C110 C15 C16 C17 0.3(9)
O1 C16 C17 C18 177.3(6)
C15 C16 C17 C18 -1.2(10)
C16 C17 C18 C19 0.9(10)
C12 N11 C19 C18 -180.0(6)
Ag1 N11 C19 C18 8.9(8)
C12 N11 C19 C110 0.7(9)
Ag1 N11 C19 C110 -170.5(4)
C17 C18 C19 N11 -179.1(6)
C17 C18 C19 C110 0.3(9)
C16 C15 C110 C14 179.4(6)
C16 C15 C110 C19 0.9(9)
C13 C14 C110 C15 -179.5(6)
C13 C14 C110 C19 -1.0(9)
N11 C19 C110 C15 178.2(5)
C18 C19 C110 C15 -1.2(9)
N11 C19 C110 C14 -0.4(9)
C18 C19 C110 C14 -179.8(6)
C15 C16 O1 C111 5.2(10)
C17 C16 O1 C111 -173.3(6)
C29 N21 C22 C23 0.6(10)
Ag1 N21 C22 C23 -170.4(5)
N21 C22 C23 C24 -0.1(11)
C22 C23 C24 C210 -0.1(10)
C210 C25 C26 O2 -179.7(6)
C210 C25 C26 C27 0.9(10)
O2 C26 C27 C28 179.8(6)
C25 C26 C27 C28 -0.7(11)
C26 C27 C28 C29 0.4(10)
C22 N21 C29 C28 178.3(6)
Ag1 N21 C29 C28 -11.4(8)
C22 N21 C29 C210 -0.9(9)
Ag1 N21 C29 C210 169.5(4)
C27 C28 C29 N21 -179.5(6)
C27 C28 C29 C210 -0.3(10)
C23 C24 C210 C29 -0.2(9)
C23 C24 C210 C25 -179.1(6)
N21 C29 C210 C24 0.7(9)
C28 C29 C210 C24 -178.4(6)
N21 C29 C210 C25 179.6(6)
C28 C29 C210 C25 0.5(9)
C26 C25 C210 C24 178.1(6)
C26 C25 C210 C29 -0.8(9)
C25 C26 O2 C211 4.4(10)
C27 C26 O2 C211 -176.1(7)
