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_7226910
_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         'Cr Cs5 K2 O83 Si2 Ta6 W18'
_chemical_formula_sum            'Cr Cs5 H24 K2 O90 Si2 Ta6 W18'
_chemical_formula_weight         6710.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2016-07-31
_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                97.447(5)
_cell_angle_beta                 101.774(5)
_cell_angle_gamma                99.064(5)
_cell_formula_units_Z            2
_cell_length_a                   13.066(5)
_cell_length_b                   19.265(5)
_cell_length_c                   20.892(5)
_cell_measurement_reflns_used    5279
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.45
_cell_volume                     5012(3)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21665
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        23.000
_diffrn_reflns_theta_max         23.000
_diffrn_reflns_theta_min         2.092
_exptl_absorpt_coefficient_mu    29.174
_exptl_absorpt_correction_T_max  0.002
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.446
_exptl_crystal_description       block
_exptl_crystal_F_000             5758
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.178
_refine_diff_density_min         -3.311
_refine_diff_density_rms         0.612
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         13857
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0790
_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^)+(0.1556P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2087
_refine_ls_wR_factor_ref         0.2226
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9838
_reflns_number_total             13857
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01953f2.cif
_cod_data_source_block           mm_sqd
_cod_depositor_comments
'Adding full bibliography for 7226910--7226911.cif.'
_cod_database_code               7226910
_shelx_estimated_absorpt_t_max   0.060
_shelx_estimated_absorpt_t_min   0.051
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(Cs5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4W) \\sim Ueq, Uanis(O83) \\sim Ueq, Uanis(O1W) \\sim Ueq, Uanis(O82)
\\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms
of 0.04
Uanis(O9W) \\sim Ueq, Uanis(K1) \\sim Ueq: with sigma of 0 and sigma for
terminal atoms of 0
Uanis(K1) \\sim Ueq, Uanis(O9W) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(O83) \\sim Ueq, Uanis(O82) \\sim Ueq, Uanis(Cs4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(Cs4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
2. Rigid body (RIGU) restrains
 O9W, K1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              9824
_shelx_shelxl_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'