Antibacterial and aqueous dual-responsive sensing activities of monomeric complexes with uncoordinated imidazole sites
Liang, Lili; Miao, Maomao; Liu, Congsen; Zong, Zhihui; Zhang, Jun; Fang, Qiang; New Journal of Chemistry 43 (2019) 16691–; doi:10.1039/C9NJ03960K

data_7058859
_publ_section_title
;
 Antibacterial and aqueous dual-responsive sensing activities of monomeric
 complexes with uncoordinated imidazole sites
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16691
_journal_paper_doi               10.1039/C9NJ03960K
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C25 H18 Co N6 O3'
_chemical_formula_sum            'C25 H18 Co N6 O3'
_chemical_formula_weight         509.38
_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     dual
_audit_creation_date             2018-04-04
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.07.08 svn.r3312 for OlexSys, GUI svn.r5203)
;
_audit_update_record
;
2018-05-11 deposited with the CCDC.    2019-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                70.245(2)
_cell_angle_beta                 81.521(2)
_cell_angle_gamma                82.789(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1558(8)
_cell_length_b                   11.4155(13)
_cell_length_c                   13.8516(15)
_cell_measurement_reflns_used    1200
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.788
_cell_measurement_theta_min      2.836
_cell_volume                     1049.8(2)
_computing_cell_refinement       'SAINT v7.34A (Bruker, 200?)'
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.928
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6611
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.172
_diffrn_reflns_theta_min         1.902
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_min  0.679947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0368 before and 0.0252 after correction.
The Ratio of minimum to maximum transmission is 0.6799.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_F_000             522
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0541
_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^)+(0.0652P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1402
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3194
_reflns_number_total             4795
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj03960k6.cif
_cod_data_source_block           CoL
_cod_depositor_comments
'Adding full bibliography for 7058856--7058859.cif.'
_cod_database_code               7058859
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C5(H5), C6(H6), C7(H7), C8(H8), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
;
_shelx_res_checksum              28005