A multivalent mixed-metal strategy for single-Cu±ion-bridged cluster-based chalcogenide open frameworks for sensitive nonenzymatic detection on glucose
Zhang, Jiaxu; Wang, Xiang; Lv, Jing; Li, Dong-Sheng; Wu, Tao; Chemical Communications  (2019) –; doi:10.1039/C9CC02905B

data_7123374
_publ_section_title
;
 A multivalent mixed-metal strategy for single-Cu+-ion-bridged
 cluster-based chalcogenide open frameworks for sensitive nonenzymatic
 detection on glucose
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02905B
_journal_year                    2019
_chemical_formula_moiety         'Cu17 Ga22 S88 Sn17'
_chemical_formula_sum            'Cu17 Ga22 S88 Sn17'
_chemical_formula_weight         7453.03
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_audit_creation_date             2019-04-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-04-15 deposited with the CCDC.    2019-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   51.949(4)
_cell_length_b                   51.949(4)
_cell_length_c                   31.812(2)
_cell_measurement_reflns_used    8556
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      16.87
_cell_measurement_theta_min      2.48
_cell_volume                     74349(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      120.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1357
_diffrn_reflns_av_unetI/netI     0.1301
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            80161
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        18.838
_diffrn_reflns_theta_max         18.838
_diffrn_reflns_theta_min         1.568
_exptl_absorpt_coefficient_mu    4.648
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       block
_exptl_crystal_F_000             30897
_refine_diff_density_max         0.930
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.209
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.71(4)
_refine_ls_extinction_coef       0.000214(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1299
_refine_ls_number_reflns         25986
_refine_ls_number_restraints     2657
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0852
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1903P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2312
_refine_ls_wR_factor_ref         0.2741
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                17474
_reflns_number_total             25986
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02905b2.cif
_cod_data_source_block           MCOF-4
_cod_original_cell_volume        74351(11)
_cod_database_code               7123374
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.29(4)
 0.71(4)
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_shelx_res_checksum              73886
_shelx_fab_checksum              46069
_olex2_submission_special_instructions 'No special instructions were received'