Crystal structure, physicochemical properties, Hirshfeld surface analysis and antibacterial activity assays of transition metal complexes of 6-methoxyquinoline
Villa-Pérez, C.; Ortega, I. C.; Vélez-Macías, A.; Payán, A. M.; Echeverría, G. A.; Soria, D. B.; Valencia-Uribe, G. C.; New Journal of Chemistry 42 (2018) 7166–; doi:10.1039/C8NJ00661J

data_7057281
_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
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_audit_update_record
;
2017-12-29 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_formula_units_Z            4
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_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)
;
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
        (compiled Jul 11 2012,15:38:31)
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        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
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_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
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_diffrn_orient_matrix_UB_13      0.0630027
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_diffrn_orient_matrix_UB_22      0.0654029
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_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
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_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
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_exptl_absorpt_correction_type   multi-scan
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;
        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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0448P)^2^+7.1572P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
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_shelx_res_checksum              19809