Antimicrobial activities of self-assembled copper(ii), nickel(ii), and cobalt(iii) complexes combined with crystallographic, spectroscopic, DFT calculations and Hirshfeld surfaces analyses
Chai, Lan-Qin; Zhou, Ling; Zhang, Hong-Bin; Mao, Kuan-Hao; Zhang, Hong-Song; New Journal of Chemistry 43 (2019) 12417–; doi:10.1039/C9NJ01920K

data_7058575
_publ_section_title
;
 Antimicrobial activities of self-assembled copper(ii), nickel(ii), and
 cobalt(iii) complexes combined with crystallographic, spectroscopic, DFT
 calculations and Hirshfeld surfaces analyses
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12417
_journal_paper_doi               10.1039/C9NJ01920K
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C16 H15 Cu N3 O6, C H4 O'
_chemical_formula_sum            'C17 H19 Cu N3 O7'
_chemical_formula_weight         440.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_audit_creation_date             2017-04-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2018-09-25 deposited with the CCDC.    2019-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                96.523(18)
_cell_angle_beta                 105.99(2)
_cell_angle_gamma                105.591(16)
_cell_formula_units_Z            2
_cell_length_a                   7.9369(17)
_cell_length_b                   9.3422(14)
_cell_length_c                   13.803(4)
_cell_measurement_reflns_used    1035
_cell_measurement_temperature    294.28(15)
_cell_measurement_theta_max      23.9730
_cell_measurement_theta_min      3.6150
_cell_volume                     928.0(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      294.28(15)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega   -4.00   28.00   2.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.1983  -99.0000 -150.0000 16

  2 omega  -22.00  102.00   2.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8545   19.0000 -150.0000 62

  3 omega   36.00  116.00   2.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8545  178.0000  150.0000 40

  4 omega   65.00  111.00   2.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8545  178.0000  -90.0000 23

  5 omega   -5.00   77.00   2.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8545   57.0000    0.0000 41

  6 omega   29.00   95.00   2.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8545   38.0000  -90.0000 33
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0652073000
_diffrn_orient_matrix_UB_12      0.0139005000
_diffrn_orient_matrix_UB_13      0.0230277000
_diffrn_orient_matrix_UB_21      0.0702091000
_diffrn_orient_matrix_UB_22      0.0267398000
_diffrn_orient_matrix_UB_23      0.0485251000
_diffrn_orient_matrix_UB_31      0.0201657000
_diffrn_orient_matrix_UB_32      0.0746384000
_diffrn_orient_matrix_UB_33      -0.0097469000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0957
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5904
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.479
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       block
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0242P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1078
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2519
_reflns_number_total             3638
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01920k3.cif
_cod_data_source_block           zhanghl_5
_cod_depositor_comments
'Adding full bibliography for 7058573--7058575.cif.'
_cod_database_code               7058575
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H O N Cu'
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C12(H12), C14(H14)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_res_checksum              70272
_olex2_date_sample_data_collection 2017-04-07
_olex2_submission_special_instructions 'No special instructions were received'