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_7123375
_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         '0.5(Cu24 Ga48 S140 Sn16)'
_chemical_formula_sum            'Cu12 Ga24 S70 Sn8'
_chemical_formula_weight         5629.48
_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d'
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_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                90
_cell_formula_units_Z            2
_cell_length_a                   25.2441(12)
_cell_length_b                   25.2441(12)
_cell_length_c                   18.8435(11)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.77
_cell_measurement_theta_min      2.44
_cell_volume                     12008.3(11)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0490
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39218
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        20.819
_diffrn_reflns_theta_max         20.819
_diffrn_reflns_theta_min         1.613
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.108
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.5237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1464 before and 0.0677 after correction.
The Ratio of minimum to maximum transmission is 0.7034.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       block
_exptl_crystal_F_000             5224
_refine_diff_density_max         1.341
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0510
_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^)+(0.1377P)^2^+192.4708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1825
_refine_ls_wR_factor_ref         0.2108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1313
_reflns_number_total             1666
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc02905b2.cif
_cod_data_source_block           MCOF-3
_cod_original_cell_volume        12008.3(13)
_cod_database_code               7123375
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
;
_shelx_res_checksum              67404
_shelx_fab_checksum              99450
_olex2_submission_special_instructions 'No special instructions were received'