Metal-organic framework biosensor with high stability and selectivity in a bio-mimic environment
Xiao-Qin Wu; Jian-Gong Ma; Han Li; Di-Ming Chen; Wen Gu; Guang-Ming Yang; Peng Cheng; Chem.Commun. 51 (2015) 9161–; doi:10.1039/C5cc02113H

data_7117189
_publ_section_title
;
 Metal-organic framework biosensor with high stability and selectivity in
 a bio-mimic environment
;
_journal_name_full               Chem.Commun.
_journal_page_first              9161
_journal_paper_doi               10.1039/C5cc02113H
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C16 Cu2 O19.5 S2'
_chemical_formula_sum            'C16 H17.13 Cu2 O19.5 S2'
_chemical_formula_weight         712.62
_chemical_name_systematic
;
 ?
;
_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   .
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-12-22
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_audit_update_record
;
2014-12-22 deposited with the CCDC.
2015-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                89.772(7)
_cell_angle_beta                 88.902(7)
_cell_angle_gamma                76.322(7)
_cell_formula_units_Z            2
_cell_length_a                   7.6226(6)
_cell_length_b                   8.0332(7)
_cell_length_c                   19.2709(16)
_cell_measurement_reflns_used    2024
_cell_measurement_temperature    127.85(10)
_cell_measurement_theta_max      27.1770
_cell_measurement_theta_min      3.4410
_cell_volume                     1146.36(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      127.85(10)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -39.00  -12.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -57.0000 -120.0000 27

  2 omega   33.00   72.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372 -120.0000  -64.0000 39

  3 omega   -2.00   76.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   77.0000  150.0000 78

  4 omega    6.00   60.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -99.0000   60.0000 54

  5 omega  -33.00   50.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185   57.0000    0.0000 83

  6 omega  -92.00   24.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -19.0000 -180.0000 116
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0025986000
_diffrn_orient_matrix_UB_12      0.0350573000
_diffrn_orient_matrix_UB_13      -0.0337380000
_diffrn_orient_matrix_UB_21      -0.0281827000
_diffrn_orient_matrix_UB_22      0.0838062000
_diffrn_orient_matrix_UB_23      0.0140099000
_diffrn_orient_matrix_UB_31      0.0915088000
_diffrn_orient_matrix_UB_32      0.0023254000
_diffrn_orient_matrix_UB_33      0.0045498000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.1081
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7937
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.928
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_F_000             718
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4037
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0686
_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^)+(0.0817P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1642
_refine_ls_wR_factor_ref         0.1929
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2751
_reflns_number_total             4037
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc02113h2.cif
_cod_data_source_block           p140421c
_cod_original_cell_volume        1146.35(17)
_cod_original_formula_sum        'C16 H17.13 Cu2 O19.50 S2'
_cod_database_code               7117189
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         C1H1O1N1CU1
_chemical_oxdiff_usercomment     4
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C0AA) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(O17) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.02
Uanis(Cu1') \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
2. Others
 Sof(Cu1')=1-FVAR(1)
 Sof(Cu1)=FVAR(1)
 Fixed Sof: Cu2(0.5) Cu3(0.5) O0AA(0.5)
;
_shelx_res_checksum              48527
_shelx_hkl_checksum              95963
_olex2_submission_special_instructions 'No special instructions were received'