A pH-stable Ag(i) multifunctional luminescent sensor for the efficient detection of organic solvents, organochlorine pesticides and heavy metal ions
Ma, Jianxin; Wang, Yue; Liu, Guocheng; Xu, Na; Wang, Xiuli; RSC Advances 10 (2020) 44712–44718; doi:10.1039/D0RA08991E

data_7241929
_publ_section_title
;
 A pH-stable Ag(i) multifunctional luminescent sensor for the efficient
 detection of organic solvents, organochlorine pesticides and heavy metal
 ions
;
_journal_issue                   73
_journal_name_full               'RSC Advances'
_journal_page_first              44712
_journal_page_last               44718
_journal_paper_doi               10.1039/D0RA08991E
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C32 H27 Ag N4 O11, H2 O'
_chemical_formula_sum            'C32 H29 Ag N4 O12'
_chemical_formula_weight         769.46
_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     iterative
_audit_creation_date             2020-10-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-10-07 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                83.690(9)
_cell_angle_beta                 86.778(9)
_cell_angle_gamma                85.131(6)
_cell_formula_units_Z            2
_cell_length_a                   8.492(6)
_cell_length_b                   13.445(6)
_cell_length_c                   13.518(6)
_cell_measurement_reflns_used    1899
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      50.000
_cell_measurement_theta_min      1.953
_cell_volume                     1526.8(14)
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5\% \w and 0.5\% \f scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.1154
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8525
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.278
_diffrn_reflns_theta_min         1.517
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.841
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5472
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.0842
_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^)+(0.1635P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2376
_refine_ls_wR_factor_ref         0.2803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2715
_reflns_number_total             5472
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra08991e2.cif
_cod_data_source_block           1
_cod_database_code               7241929
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.54
_shelx_estimated_absorpt_t_min   0.21
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 C32-C29
 1.55 with sigma of 0.01
 C10-C15
 1.5 with sigma of 0.01
 C4-H4B
 1 with sigma of 0.02
 H12A-H30B_$1
 2.3 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Others
 Fixed Sof: C1(0.6) H1(0.6) H5A(0.6) H5B(0.4) C33(0.4) H33(0.4)
5.a Free rotating group:
 O12(H12A,H12B)
5.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
5.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N4(H4A), C1(H1), C5(H5A), C5(H5B), C9(H9), C13(H13), C17(H17),
 C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C33(H33)
5.d Tetrahedral OH refined with riding coordinates:
 O8(H8), O5(H5), O4(H4)
;
_shelx_res_checksum              25434
_olex2_submission_special_instructions 'No special instructions were received'