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_7058573
_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         'C32 H30 Co N4 O6, N O3'
_chemical_formula_sum            'C32 H30 Co N5 O9'
_chemical_formula_weight         687.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-05-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2018-09-25 deposited with the CCDC.    2019-07-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.439(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4517(5)
_cell_length_b                   11.3315(3)
_cell_length_c                   14.6402(4)
_cell_measurement_reflns_used    3217
_cell_measurement_temperature    294.55(10)
_cell_measurement_theta_max      27.8530
_cell_measurement_theta_min      3.5960
_cell_volume                     3051.87(14)
_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      294.55(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega -101.00  -74.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0367  178.0000 -120.0000 27

  2 omega  -33.00   47.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       22.9430  -57.0000 -150.0000 80

  3 omega   33.00   61.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       22.9430  -99.0000  -60.0000 28

  4 omega   -7.00   98.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       22.9430    0.0000   60.0000 105
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0249584000
_diffrn_orient_matrix_UB_12      -0.0426169000
_diffrn_orient_matrix_UB_13      0.0141636000
_diffrn_orient_matrix_UB_21      -0.0015897000
_diffrn_orient_matrix_UB_22      0.0300356000
_diffrn_orient_matrix_UB_23      0.0423011000
_diffrn_orient_matrix_UB_31      -0.0293540000
_diffrn_orient_matrix_UB_32      0.0346278000
_diffrn_orient_matrix_UB_33      -0.0192630000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11901
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.322
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98045
_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 light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5999
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+1.5721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1098
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4600
_reflns_number_total             5999
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01920k3.cif
_cod_data_source_block           zhhl_21_1
_cod_depositor_comments
'Adding full bibliography for 7058573--7058575.cif.'
_cod_original_cell_volume        3051.86(13)
_cod_database_code               7058573
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.71
_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. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(O7') \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O8')
\\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
3. Others
 Fixed Sof: O7(0.5) O8(0.65) O7'(0.5) O8'(0.35)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C18(H18), C20(H20), C21(H21), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28)
4.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C)
4.c Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_olex2_date_sample_data_collection 2018-05-15
_olex2_submission_special_instructions 'No special instructions were received'