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_1561015
_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         'O40 Si W12, 3(C13 F2 N6 O)'
_chemical_formula_sum            'C39 F6 N18 O43 Si W12'
_chemical_formula_weight         3756.74
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   18.8360(8)
_cell_length_b                   18.8360(8)
_cell_length_c                   25.942(2)
_cell_measurement_reflns_used    38367
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      2.006
_cell_volume                     7971.0(8)
_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  0.0470
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            38367
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.006
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    17.364
_exptl_crystal_density_diffrn    3.131
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             6640
_refine_diff_density_max         2.880
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.265
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         4704
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0534P)^2^+170.8710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1256
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3655
_reflns_number_total             4707
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            2.cif
_cod_data_source_block           2
_cod_original_cell_volume        7970.8(10)
_cod_database_code               1561015
_shelx_res_checksum              25292
_shelx_hkl_checksum              59715