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_7057278
_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         'Zn1, Cl2, (C10 H9 N1 O1)2'
_chemical_formula_sum            'C20 H18 Cl2 N2 O2 Zn'
_chemical_formula_weight         454.63
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-12-28T10:37:41-00:00
_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                 91.344(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3857(4)
_cell_length_b                   15.2082(6)
_cell_length_c                   12.5660(6)
_cell_measurement_reflns_used    4622
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.176
_cell_measurement_theta_min      4.067
_cell_volume                     1984.23(14)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
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        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0604
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0120075
_diffrn_orient_matrix_UB_12      -0.0454968
_diffrn_orient_matrix_UB_13      0.0075866
_diffrn_orient_matrix_UB_21      -0.0538237
_diffrn_orient_matrix_UB_22      -0.0028145
_diffrn_orient_matrix_UB_23      0.0335635
_diffrn_orient_matrix_UB_31      -0.0402366
_diffrn_orient_matrix_UB_32      -0.0098196
_diffrn_orient_matrix_UB_33      -0.0448302
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17617
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.558
_diffrn_reflns_theta_min         3.132
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.524
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.65788
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_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       fragment
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.321
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.136
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.8165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.133
_reflns_Friedel_coverage         0
_reflns_number_gt                3489
_reflns_number_total             4850
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00661j2.cif
_cod_data_source_block           zn6mq_re-labeled2
_cod_depositor_comments
'Adding full bibliography for 7057277--7057281.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7057278
_shelx_res_checksum              16041