Two Co(ii) complexes containing pyridylbenzimidazole ligands as chemosensors for the sensing of levofloxacin, acetylacetone, and Ni2+ with high selectivity and sensitivity
Wen, Ming-Yue; Ren, Li; Cui, Guang-Hua; CrystEngComm 23 (2021) 8563–8571; doi:10.1039/D1CE01271A

data_7243928
_publ_section_title
;
 Two Co(ii) complexes containing pyridylbenzimidazole ligands as
 chemosensors for the sensing of levofloxacin, acetylacetone, and Ni2+
 with high selectivity and sensitivity
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              8563
_journal_page_last               8571
_journal_paper_doi               10.1039/D1CE01271A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C29 H22 Co N3 O5'
_chemical_formula_sum            'C29 H22 Co N3 O5'
_chemical_formula_weight         551.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-04-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2021-07-03 deposited with the CCDC.	2021-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.889(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.1916(4)
_cell_length_b                   14.0430(5)
_cell_length_c                   26.3455(6)
_cell_measurement_reflns_used    12295
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.8870
_cell_measurement_theta_min      2.1280
_cell_volume                     5243.8(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            38274
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.512
_diffrn_reflns_theta_min         2.157
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  1.0584
_exptl_absorpt_correction_T_min  0.8784
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic pinkish pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0607
_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^)+(0.0756P)^2^+4.7083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4430
_reflns_number_total             7786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01271a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7243928--7243929.cif.'
_cod_database_code               7243928
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.885
_shelx_estimated_absorpt_t_min   0.867
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27a,H27b), C28(H28a,H28b), C29(H29a,H29b)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C26(H26), C14(H14), C3(H3), C20(H20), C23(H23), C4(H4), C25(H25),
 C19(H19), C24(H24), C10(H10), C17(H17), C7(H7), C18(H18), C9(H9), C6(H6)
;
_shelx_res_checksum              92131
_shelx_hkl_checksum              73240
_olex2_submission_special_instructions 'No special instructions were received'