A highly efficient yet stable salamo-type fluorescent chemosensor with multiple responses to Cu2+ and S2−
Yao, Guang-Xu; Li, Peng; Zhang, Jin-Qiang; Wang, Li; Liu, Hui; Dong, Wen-Kui; New Journal of Chemistry 45 (2021) 17347–17355; doi:10.1039/D1NJ02763H

data_7060897
_publ_section_title
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 A highly efficient yet stable salamo-type fluorescent chemosensor with
 multiple responses to Cu2+ and S2&#x2212;
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17347
_journal_page_last               17355
_journal_paper_doi               10.1039/D1NJ02763H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C29 H29 Cu2 N4 O9, Cl O4, 2(C H4 O)'
_chemical_formula_sum            'C31 H37 Cl Cu2 N4 O15'
_chemical_formula_weight         868.17
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-16 deposited with the CCDC.	2021-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.7080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3598(4)
_cell_length_b                   28.8890(8)
_cell_length_c                   10.9160(3)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.51
_cell_measurement_theta_min      2.31
_cell_volume                     3519.96(19)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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      173.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            43526
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.748
_diffrn_reflns_theta_min         2.306
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.876
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7471
_refine_ls_number_restraints     235
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0694
_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^)+(0.0600P)^2^+18.5192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5597
_reflns_number_total             7471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02763h2.cif
_cod_data_source_block           11
_cod_depositor_comments          'Adding full bibliography for 7060897.cif.'
_cod_database_code               7060897
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.812
_shelx_estimated_absorpt_t_min   0.782
_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, All O(H,H) groups
2. Restrained distances
 H11A-O11
 0.84 with sigma of 0.01
 O15A-O14A \\sim O12A-O13A
 with sigma of 0.02
 C31A-O11 \\sim O11-C31
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O15A \\sim O15 \\sim O14 \\sim O14A \\sim O13A \\sim O13 \\sim O12A \\sim O12:
within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(C31A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O15A, Cl1, O12A, O14A, O13A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O13, O14, O12, O15, Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O12A)=Sof(O15A)=Sof(O14A)=Sof(O13A)=Sof(H11B)=Sof(C31A)=Sof(H31D)=
 Sof(H31E)=Sof(H31F)=1-FVAR(1)
 Sof(O13)=Sof(O14)=Sof(O12)=Sof(O15)=Sof(H11A)=Sof(C31)=Sof(H31A)=Sof(H31B)=
 Sof(H31C)=FVAR(1)
6.a Riding coordinates:
 O11(H11A), O11(H11B)
6.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C9(H9A,H9B), C10(H10A,H10B)
6.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C8(H8), C19(H19), C15(H15), C22(H22), C26(H26), C5(H5), C28(H28),
 C17(H17), C3(H3), C4(H4), C27(H27)
6.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C18(H18A,H18B,H18C), C7(H7A,H7B,H7C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C31A(H31D,H31E,H31F)
6.e Idealised tetrahedral OH refined as rotating group:
 O10(H10)
;
_shelx_res_checksum              38647
_olex2_submission_special_instructions 'No special instructions were received'