Multifunctional radical-doped polyoxometalate-based host-guest material: photochromism and photocatalytic activity.
Liao, Jian-Zhen; Zhang, Hai-Long; Wang, Sa-Sa; Yong, Jian-Ping; Wu, Xiao-Yuan; Yu, Rongmin; Lu, Can-Zhong; Inorganic chemistry 54 (2015) 4345–4350; doi:10.1021/acs.inorgchem.5b00041

data_4343238
_publ_section_title
;
 Multifunctional radical-doped polyoxometalate-based host-guest material:
 photochromism and photocatalytic activity.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4345
_journal_page_last               4350
_journal_paper_doi               10.1021/acs.inorgchem.5b00041
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C88 H100 F4 N16 O96 P2 W24 Zn3'
_chemical_formula_sum            'C88 H100 F4 N16 O96 P2 W24 Zn3'
_chemical_formula_weight         7664.29
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           126
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2bc'
_symmetry_space_group_name_H-M   'P 4/n n c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.4643(4)
_cell_length_b                   19.4643(4)
_cell_length_c                   25.5340(9)
_cell_measurement_reflns_used    18149
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4895
_cell_measurement_theta_min      2.1483
_cell_volume                     9673.8(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            71419
_diffrn_reflns_theta_full        89.58
_diffrn_reflns_theta_max         89.58
_diffrn_reflns_theta_min         5.37
_exptl_absorpt_coefficient_mu    26.872
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.7005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             6880
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         5536
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+101.2132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1310
_reflns_number_gt                5208
_reflns_number_total             5536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00041_si_002.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P4/nnc
_cod_database_code               4343238