Self-assembly and photocatalytic properties of Ta/W mixed-addendum polyoxometalate and transition-metal cations
Huang, Peng; Han, Xi-Guang; Li, Xiu-Ling; Qin, Chao; Wang, Xin-Long; Su, Zhong-Min; CrystEngComm 18 (2016) 8722–; doi:10.1039/C6CE01953F

data_7226911
_publ_section_title
;
 Self-assembly and photocatalytic properties of Ta/W mixed-addendum
 polyoxometalate and transition-metal cations
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              8722
_journal_paper_doi               10.1039/C6CE01953F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
'0.25(Cl8 Cs16 Fe4 K16 O336 Si8 Ta24 W72), 9(O)'
_chemical_formula_sum            'Cl2 Cs3 Fe H36 K4 O95 Si2 Ta6 W18'
_chemical_formula_weight         6689.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             2016-07-30
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-07-31 deposited with the CCDC.
2016-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 114.928(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   34.419(5)
_cell_length_b                   16.271(5)
_cell_length_c                   21.596(5)
_cell_measurement_reflns_used    4166
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.27
_cell_volume                     10968(5)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_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      298.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28474
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.934
_exptl_absorpt_coefficient_mu    26.176
_exptl_absorpt_correction_T_max  0.007
_exptl_absorpt_correction_T_min  0.006
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.051
_exptl_crystal_description       block
_exptl_crystal_F_000             11580
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.628
_refine_diff_density_min         -3.413
_refine_diff_density_rms         0.410
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         10003
_refine_ls_number_restraints     960
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0728P)^2^+188.5801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1399
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7220
_reflns_number_total             10003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01953f2.cif
_cod_data_source_block           mm
_cod_depositor_comments
'Adding full bibliography for 7226910--7226911.cif.'
_cod_original_formula_sum        'Cl2 H36 Cs3 Fe K4 O95 Si2 Ta6 W18'
_cod_database_code               7226911
_shelx_estimated_absorpt_t_max   0.069
_shelx_estimated_absorpt_t_min   0.062
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
O1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim O8 \\sim O9
\\sim O10 \\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim O17
\\sim O18 \\sim O19 \\sim O20 \\sim O21 \\sim O22 \\sim O23 \\sim O24 \\sim O25
\\sim O26 \\sim O27 \\sim O28 \\sim O29 \\sim O30 \\sim O31 \\sim O32 \\sim O33
\\sim O34 \\sim O35 \\sim O36 \\sim O37 \\sim O38 \\sim O39 \\sim O40 \\sim O41
\\sim O42 \\sim O43 \\sim O44 \\sim O45 \\sim O46 \\sim O47 \\sim O1W \\sim O2W
\\sim O5W \\sim O6W \\sim O7W \\sim O8W \\sim O4W \\sim O3W \\sim O9W: within
3.8A with sigma of 0.01 and sigma for terminal atoms of 0.03
Uanis(K1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.04
Uanis(O1W) \\sim Ueq, Uanis(Si1) \\sim Ueq, Uanis(Si2) \\sim Ueq, Uanis(O7W)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
2. Others
 Fixed Sof: Cs3(0.5)
;
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              16243
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'