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_7057280
_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         'Ni1, Cl2, (C10 H9 N1 O1)2'
_chemical_formula_sum            'C20 H18 Cl2 N2 Ni O2'
_chemical_formula_weight         447.97
_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   difmap
_audit_creation_date             2017-12-28T14:27:50-00:00
_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                 91.770(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3725(4)
_cell_length_b                   15.1031(6)
_cell_length_c                   12.5383(4)
_cell_measurement_reflns_used    2710
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      29.1137
_cell_measurement_theta_min      3.2445
_cell_volume                     1963.27(13)
_computing_cell_refinement
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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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_computing_data_collection
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        CrysAlisPro, Agilent Technologies,
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        (compiled Jul 11 2012,15:38:31)
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_computing_data_reduction
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        CrysAlisPro, Agilent Technologies,
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        (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 0.998
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_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
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_diffrn_orient_matrix_UB_11      -0.0382096
_diffrn_orient_matrix_UB_12      0.0347894
_diffrn_orient_matrix_UB_13      0.0201453
_diffrn_orient_matrix_UB_21      0.0479898
_diffrn_orient_matrix_UB_22      0.0310568
_diffrn_orient_matrix_UB_23      -0.0137234
_diffrn_orient_matrix_UB_31      -0.0302697
_diffrn_orient_matrix_UB_32      0.0053539
_diffrn_orient_matrix_UB_33      -0.0511194
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.853
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9827
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.853
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.178
_diffrn_reflns_theta_min         3.251
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.90687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
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        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       fragment
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.503
_exptl_crystal_size_mid          0.227
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4529
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0313P)^2^+0.5921P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0861
_reflns_Friedel_coverage         0
_reflns_number_gt                3447
_reflns_number_total             4529
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00661j2.cif
_cod_data_source_block           ni6mq
_cod_depositor_comments
'Adding full bibliography for 7057277--7057281.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7057280
_shelx_res_checksum              46467