Keggin polyoxometalates based hybrid compounds containing helix/nanocages for colorimetric biosensing
Li, Xiao; Zhou, Kunfeng; Tong, Zhibo; Yang, Jianbo; Sheng, Ning; Li, Jisen; Sha, Jingquan; Journal of Solid State Chemistry 265 (2018) 372–380; doi:10.1016/j.jssc.2018.06.020

data_1561014
_publ_section_title
;
 Keggin polyoxometalates based hybrid compounds containing helix/nanocages
 for colorimetric biosensing
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              372
_journal_page_last               380
_journal_paper_doi               10.1016/j.jssc.2018.06.020
_journal_volume                  265
_journal_year                    2018
_chemical_formula_moiety         'C26 Cu4 F4 N12 O49 Si W12'
_chemical_formula_sum            'C26 Cu4 F4 N12 O49 Si W12'
_chemical_formula_weight         3828.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 95.947(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.870(3)
_cell_length_b                   25.158(5)
_cell_length_c                   22.566(5)
_cell_measurement_reflns_used    36448
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.216
_cell_volume                     7267(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0858
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36448
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.216
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    20.177
_exptl_crystal_density_diffrn    3.500
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             6744
_refine_diff_density_max         2.945
_refine_diff_density_min         -3.945
_refine_diff_density_rms         0.389
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
_refine_ls_number_reflns         12786
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+341.9376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1648
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8465
_reflns_number_total             12800
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1561014
_shelx_res_checksum              62515
_shelx_hkl_checksum              51504