A reaction-type receptor for the multi-feature detection of Hg2+ in water and living cells
Zhao, Mei; Shao, Guang-Kui; Guo, Yu-Shuang; Tang, Yan-Ling; Liu, Jian-Biao; Guo, Dian-Shun; New Journal of Chemistry 44 (2020) 12538–12545; doi:10.1039/D0NJ01995J

data_7059781
_publ_section_title
;
 A reaction-type receptor for the multi-feature detection of Hg2+ in water
 and living cells
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12538
_journal_page_last               12545
_journal_paper_doi               10.1039/D0NJ01995J
_journal_volume                  44
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C40 H40 Fe N5 O3 S, C H Cl3'
_chemical_formula_sum            'C41 H41 Cl3 Fe N5 O3 S'
_chemical_formula_weight         846.05
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-03-11
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_audit_update_record
;
2019-06-23 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.8908(12)
_cell_length_b                   9.6600(3)
_cell_length_c                   12.8697(5)
_cell_measurement_reflns_used    3308
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      65.6880
_cell_measurement_theta_min      4.4680
_cell_volume                     3840.4(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.6579
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     21.00  48.00   1.00    1.00    --    0.00  57.00   0.00   27
  2  \w     79.00 126.00   1.00    1.86    --   54.00  37.00  90.00   47
  3  \w    122.00 148.00   1.00    1.86    --  108.00 111.00 -60.00   26
  4  \w     87.00 163.00   1.00    1.86    --  108.00  50.00 -60.00   76
  5  \w     53.00 124.00   1.00    1.86    --  108.00 -63.00-150.00   71
  6  \w     42.00  96.00   1.00    1.86    --   54.00 -99.00 -90.00   54
  7  \w     37.00 115.00   1.00    1.86    --  108.00-111.00-120.00   78
  8  \w     43.00 108.00   1.00    1.86    --  108.00-111.00  30.00   65
  9  \w     -3.00  22.00   1.00    1.00    --    0.00 -37.00-150.00   25
 10  \w    -18.00  51.00   1.00    1.86    --   54.00 -37.00-180.00   69
 11  \w    -71.00 -26.00   1.00    1.00    --    0.00 -37.00-150.00   45
 12  \w     32.00  58.00   1.00    1.86    --   54.00  37.00  90.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0174323000
_diffrn_orient_matrix_UB_12      -0.0773240000
_diffrn_orient_matrix_UB_13      -0.0959065000
_diffrn_orient_matrix_UB_21      0.0466128000
_diffrn_orient_matrix_UB_22      -0.0381277000
_diffrn_orient_matrix_UB_23      -0.0315209000
_diffrn_orient_matrix_UB_31      -0.0031956000
_diffrn_orient_matrix_UB_32      -0.1341585000
_diffrn_orient_matrix_UB_33      0.0643451000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9435
_diffrn_reflns_theta_full        70.95
_diffrn_reflns_theta_max         70.95
_diffrn_reflns_theta_min         4.47
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.956
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         4918
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1103P)^2^+11.9175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2047
_reflns_number_gt                4224
_reflns_number_total             4918
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj01995j2.cif
_cod_data_source_block           exp_3191
_cod_depositor_comments
;Adding full bibliography for 7059781.cif.

 Adding full bibliography for 7059781.cif.
;
_cod_database_code               7059781
_reflns_odcompleteness_completeness 99.82
_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 N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C41(H41)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C29(H29A,H29B), C39(H39A,H39B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C18(H18), C23(H23), C25(H25), C26(H26),
 C33(H33), C34(H34), C36(H36), C37(H37), N1(H1A), N5(H5A)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C40(H40A,H40B,
 H40C)
;
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.623
_oxdiff_exptl_absorpt_empirical_full_min 0.681