POMOF/SWNT Nanocomposites with Prominent Peroxidase-Mimicking Activity for l-Cysteine "On-Off Switch" Colorimetric Biosensing.
Li, Xiao; Yang, Xi-Ya; Sha, Jing-Quan; Han, Tao; Du, Chun-Jiang; Sun, Yuan-Jie; Lan, Ya-Qian; ACS applied materials & interfaces 11 (2019) 16896–16904; doi:10.1021/acsami.9b00872

data_4514566
_publ_section_title
;
 POMOF/SWNT Nanocomposites with Prominent Peroxidase-Mimicking Activity
 for l-Cysteine &quot;On-Off Switch&quot; Colorimetric Biosensing.
;
_journal_issue                   18
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              16896
_journal_page_last               16904
_journal_paper_doi               10.1021/acsami.9b00872
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C16 H16 Cl2 Cu6 N24 O44 P W12'
_chemical_formula_sum            'C16 H16 Cl2 Cu6 N24 O44 P W12'
_chemical_formula_weight         3937.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-04-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                94.053(4)
_cell_angle_beta                 105.889(4)
_cell_angle_gamma                106.155(4)
_cell_formula_units_Z            1
_cell_length_a                   11.516(3)
_cell_length_b                   12.049(3)
_cell_length_c                   14.257(4)
_cell_measurement_reflns_used    4847
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.532
_cell_measurement_theta_min      2.473
_cell_volume                     1804.3(8)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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      296.15
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8679
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.934
_exptl_absorpt_coefficient_mu    20.958
_exptl_absorpt_correction_T_max  0.015
_exptl_absorpt_correction_T_min  0.009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (SHELDRICK,1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.624
_exptl_crystal_description       block
_exptl_crystal_F_000             1743
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         5.638
_refine_diff_density_min         -4.744
_refine_diff_density_rms         0.507
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6169
_refine_ls_number_restraints     292
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0750
_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^)+(0.0839P)^2^+178.1903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1892
_refine_ls_wR_factor_ref         0.2007
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5068
_reflns_number_total             6352
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b00872_si_002.cif
_cod_data_source_block           11_sq
_cod_database_code               4514566
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.102
_shelx_estimated_absorpt_t_min   0.081
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 W3, O4
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
 W4, O4
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 W1, O21
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.01
 P1, O3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 P1, O1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
 P1, O4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
P1 \\sim O1 \\sim O3 \\sim O4 \\sim O21: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O15)
\\sim Ueq, Uanis(P1) \\sim Ueq, Uanis(Cu1) \\sim Ueq, Uanis(Cu2) \\sim Ueq,
Uanis(Cu3) \\sim Ueq, Uanis(Cu4) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C1) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C8) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N6)
\\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(N8) \\sim Ueq,
Uanis(N9) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(N4) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C4) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(P1) \\sim Ueq, Uanis(N11) \\sim
Ueq, Uanis(P1) \\sim Ueq, Uanis(W6) \\sim Ueq, Uanis(P1) \\sim Ueq, Uanis(O2)
\\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O12) \\sim Ueq,
Uanis(O13) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O8)
\\sim Ueq, Uanis(O22) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8)
;
_shelx_res_checksum              54209
_shelx_hkl_checksum              75497
_shelx_fab_checksum              21018
_olex2_submission_special_instructions 'No special instructions were received'