Hybrid Copper Iodide Cluster-Based Pellet Sensor for Highly Selective Optical Detection of o-Nitrophenol and Tetracycline Hydrochloride in Aqueous Solution
Liu, Guang-Ning; Xu, Rang-Dong; Zhao, Ruo-Yu; Sun, Yiqiang; Bo, Qi-Bing; Duan, Zhong-Yao; Li, Yue-Hua; Wang, Yang-Yang; Wu, Qian; Li, Cuncheng; ACS Sustainable Chemistry & Engineering 7 (2019) 18863–; doi:10.1021/acssuschemeng.9b03963

data_4516230
_publ_section_title
;
 Hybrid Copper Iodide Cluster-Based Pellet Sensor for Highly Selective
 Optical Detection of o-Nitrophenol and Tetracycline Hydrochloride in
 Aqueous Solution
;
_journal_issue                   23
_journal_name_full               'ACS Sustainable Chemistry &amp; Engineering'
_journal_page_first              18863
_journal_paper_doi               10.1021/acssuschemeng.9b03963
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C36 H36 Cu4 I4 N4 S8'
_chemical_formula_sum            'C36 H36 Cu4 I4 N4 S8'
_chemical_formula_weight         1542.93
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-06-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90
_cell_angle_beta                 107.882(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2976(7)
_cell_length_b                   14.1599(8)
_cell_length_c                   15.1689(10)
_cell_measurement_reflns_used    4545
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8180
_cell_measurement_theta_min      3.8470
_cell_volume                     2309.4(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -53.00   85.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       15.8569    0.0000   60.0000 138

  2 omega  -51.00   33.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       15.8569  -57.0000 -120.0000 84

  3 omega  -72.00  -21.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -      -16.9507  128.0000 -128.3656 51

  4 omega  -85.00  -43.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -      -16.9507  -77.0000 -180.0000 42
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0480087000
_diffrn_orient_matrix_UB_12      0.0036520000
_diffrn_orient_matrix_UB_13      0.0209271000
_diffrn_orient_matrix_UB_21      -0.0188171000
_diffrn_orient_matrix_UB_22      -0.0468978000
_diffrn_orient_matrix_UB_23      -0.0139333000
_diffrn_orient_matrix_UB_31      0.0410988000
_diffrn_orient_matrix_UB_32      -0.0172441000
_diffrn_orient_matrix_UB_33      0.0422172000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13205
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         3.205
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.885
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_description
;
;
_exptl_crystal_F_000             1472
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0222P)^2^+1.3527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0587
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3529
_reflns_number_total             4208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sc9b03963_si_002.cif
_cod_data_source_block           14
_cod_depositor_comments          'Adding full bibliography for 4516230.cif.'
_cod_database_code               4516230
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N S Cu I'
_shelx_estimated_absorpt_t_max   'not measured'
_shelx_estimated_absorpt_t_min   'not measured'
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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
2.a Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b), C17(H17a,H17b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14)
2.c Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C18(H18a,H18b,H18c)
;
_olex2_submission_special_instructions 'No special instructions were received'