A Zn(II)-based coordination polymer: Fluorescence sensing property and treatment effect on Osteosarcoma by inducing autophagic programed cancer cell death
Song, Kun; Liu, Ning; Inorganica Chimica Acta 510 (2020) 119784–; doi:10.1016/j.ica.2020.119784

data_1564420
_publ_section_title
;
 A Zn(II)-based coordination polymer: Fluorescence sensing property and
 treatment effect on Osteosarcoma by inducing autophagic programed cancer
 cell death
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119784
_journal_paper_doi               10.1016/j.ica.2020.119784
_journal_volume                  510
_journal_year                    2020
_chemical_formula_moiety         'C36 H35 N O7 S3 Zn'
_chemical_formula_sum            'C36 H35 N O7 S3 Zn'
_chemical_formula_weight         755.20
_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
_cell_angle_alpha                99.031(3)
_cell_angle_beta                 97.542(2)
_cell_angle_gamma                103.387(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5369(13)
_cell_length_b                   10.6632(9)
_cell_length_c                   17.2574(12)
_cell_measurement_reflns_used    4794
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      66.9602
_cell_measurement_theta_min      4.1236
_cell_volume                     1834.4(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      152.99
_diffrn_detector_area_resol_mean 16.2542
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
  1 omega   39.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 26

  2 omega  -19.00    7.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -90.0000 26

  3 omega  -49.00   -9.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   37.0000  -90.0000 40

  4 omega  -67.00  -20.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -63.0000  120.0000 47

  5 omega -100.00  -61.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000 -146.0000 -122.0000 39

  6 omega   -4.00   95.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0974  -99.0000 -120.0000 99

  7 omega   27.00   61.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0974   77.0000    0.0000 34

  8 omega   38.00  114.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0974   57.0000  -60.0000 76

  9 omega   80.00  106.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0974   77.0000    0.0000 26

 10 omega   39.00   68.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947 -111.0000  120.0000 29

 11 omega   86.00  177.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947   25.0000  -30.0000 91

 12 omega   41.00   91.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947  -25.0000 -180.0000 50

 13 omega   45.00   75.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947  -25.0000 -120.0000 30

 14 omega   56.00   91.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947  -37.0000  -30.0000 35

 15 omega  125.00  173.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947  111.0000  -60.0000 48

 16 omega  150.00  176.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947  111.0000  -30.0000 26

 17 omega   59.00  133.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947  -63.0000   30.0000 74

 18 omega   82.00  115.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947 -111.0000  120.0000 33

 19 omega   48.00   74.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947  -50.0000 -180.0000 26

 20 omega   81.00  124.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      110.1947  146.0000  122.0000 43
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0771745000
_diffrn_orient_matrix_UB_12      -0.0056755000
_diffrn_orient_matrix_UB_13      0.0525321000
_diffrn_orient_matrix_UB_21      0.0095605000
_diffrn_orient_matrix_UB_22      0.0467047000
_diffrn_orient_matrix_UB_23      0.0137659000
_diffrn_orient_matrix_UB_31      0.0012711000
_diffrn_orient_matrix_UB_32      -0.0032570000
_diffrn_orient_matrix_UB_33      0.1038113000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29626
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.811
_diffrn_reflns_theta_min         2.427
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0722P)^2^+2.8362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1525
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5249
_reflns_number_total             6924
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            4.cif
_cod_data_source_block           4
_cod_database_code               1564420
_chemical_oxdiff_formula         'C H N O Zn'
_chemical_oxdiff_usercomment     WX20131018-1258
_shelx_estimated_absorpt_t_max   0.917
_shelx_estimated_absorpt_t_min   0.886
_reflns_odcompleteness_completeness 95.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Riding coordinates:
 O5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C18(H18A,H18B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C20(H20), C21(H21), C23(H23), C24(H24),
 C28(H28), C29(H29), C31(H31), C32(H32), C34(H34)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20