A unitary fluorescence probe to sense Co2+: Validated by theoretical studies and X-ray crystallography
Yao, Guang-Xu; Zhang, Jin-Qiang; Li, Peng; Liu, Hui; Wang, Li; Sun, Yin-Xia; Dong, Wen-Kui; Inorganica Chimica Acta 529 (2022) 120642–; doi:10.1016/j.ica.2021.120642

data_1566007
_publ_section_title
;
 A unitary fluorescence probe to sense Co2+: Validated by theoretical
 studies and X-ray crystallography
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              120642
_journal_paper_doi               10.1016/j.ica.2021.120642
_journal_volume                  529
_journal_year                    2022
_chemical_formula_moiety         'C48 H50 Co3 N4 O16, 2(C H4 O)'
_chemical_formula_sum            'C50 H58 Co3 N4 O18'
_chemical_formula_weight         1179.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                105.267(3)
_cell_angle_beta                 112.786(3)
_cell_angle_gamma                103.687(3)
_cell_formula_units_Z            1
_cell_length_a                   10.7978(5)
_cell_length_b                   11.7120(6)
_cell_length_c                   12.4107(6)
_cell_measurement_reflns_used    4814
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      71.948
_cell_measurement_theta_min      4.625
_cell_volume                     1290.84(13)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13416
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.038
_diffrn_reflns_theta_min         4.625
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.126
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       block
_exptl_crystal_F_000             611
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0430P)^2^+0.0257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0980
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3876
_reflns_number_total             4963
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2022-529-120642.cif
_cod_data_source_block           2
_cod_original_cell_volume        1290.84(11)
_cod_database_code               1566007
_shelx_estimated_absorpt_t_max   0.528
_shelx_estimated_absorpt_t_min   0.442
_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 C(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 O8(H8), O9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C11(H11), C14(H14), C15(H15), C4(H4), C20(H20), C8(H8A), C5(H5),
 C19(H19), C17(H17), C18(H18)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C7(H7A,H7B,H7C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C)
;
_shelx_res_checksum              34182
_shelx_hkl_checksum              98583