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_7243929
_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         'C76 H62 Co2 N14 O12, 2(H2 O)'
_chemical_formula_sum            'C76 H66 Co2 N14 O14'
_chemical_formula_weight         1517.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-06-27
_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                 95.079(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6220(9)
_cell_length_b                   11.7644(9)
_cell_length_c                   23.5657(17)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5610
_cell_measurement_theta_min      2.0940
_cell_volume                     3485.5(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            56420
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.579
_diffrn_reflns_theta_min         2.371
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         10181
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0488P)^2^+2.1482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1313
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6841
_reflns_number_total             10181
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce01271a2.cif
_cod_data_source_block           x
_cod_depositor_comments
'Adding full bibliography for 7243928--7243929.cif.'
_cod_database_code               7243929
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.892
_shelx_estimated_absorpt_t_min   0.883
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O1W-H1WA = O1W-H1WB
 0.82 with sigma of 0.01
 H1WA-H1WB
 1.39 with sigma of 0.01
 O5-O6 \\sim O5B-O6B
 with sigma of 0.02
 N1-O5 \\sim N1-O6 \\sim N1-O5B \\sim N1-O6B
 with sigma of 0.01
3. Restrained planarity
 N1, C3, O5, O6
 with sigma of 0.1
 N1, C3, O5B, O6B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O5 \\sim O6 \\sim O5B \\sim O6B: within 3.8A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 3.8A
5. Others
 Sof(O5B)=Sof(O6B)=1-FVAR(1)
 Sof(O5)=Sof(O6)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17),
 C18(H18), C19(H19), C20(H20), C29(H29), C30(H30), C31(H31), C32(H32), C35(H35),
  C36(H36), C37(H37), C38(H38)
;
_shelx_res_checksum              25510
_shelx_hkl_checksum              39556
_olex2_submission_special_instructions 'No special instructions were received'