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_7057277
_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         'Cu1, Cl2, (C10 H9 N1 O1)2'
_chemical_formula_sum            'C20 H18 Cl2 Cu N2 O2'
_chemical_formula_weight         452.8
_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   difmap
_audit_creation_date             2017-12-29T10:27:19-00:00
_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                 96.847(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.7645(3)
_cell_length_b                   12.5214(6)
_cell_length_c                   16.2924(8)
_cell_measurement_reflns_used    1061
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      72.414
_cell_measurement_theta_min      5.474
_cell_volume                     965.04(9)
_computing_cell_refinement
;
        'Fri Oct 17 14:13:32 2014'
;
_computing_data_collection
;
        'Fri Oct 17 14:13:32 2014'
;
_computing_data_reduction
;
        'Fri Oct 17 14:13:32 2014'
;
_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 0.979
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.2264177
_diffrn_orient_matrix_UB_12      0.0687928
_diffrn_orient_matrix_UB_13      -0.0347963
_diffrn_orient_matrix_UB_21      0.0059338
_diffrn_orient_matrix_UB_22      -0.0789548
_diffrn_orient_matrix_UB_23      -0.0722251
_diffrn_orient_matrix_UB_31      -0.2343485
_diffrn_orient_matrix_UB_32      0.0646077
_diffrn_orient_matrix_UB_33      -0.0512615
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3026
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.117
_diffrn_reflns_theta_min         7.073
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.293
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.98222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        'Fri Oct 17 14:13:32 2014'
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       needle
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0642P)^2^+0.0924P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1159
_reflns_Friedel_coverage         0
_reflns_number_gt                1492
_reflns_number_total             1820
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00661j2.cif
_cod_data_source_block           cu6mq
_cod_depositor_comments
'Adding full bibliography for 7057277--7057281.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7057277
_shelx_estimated_absorpt_t_min   0.459
_shelx_estimated_absorpt_t_max   0.919
_shelx_res_checksum              10428