Post-functionalization of a photoactive hybrid polyoxotungstate.
Cameron, Jamie M.; Fujimoto, Satomi; Wei, Rong-Jia; Newton, Graham N.; Oshio, Hiroki; Dalton transactions (Cambridge, England : 2003) 47 (2018) 10590–10594; doi:10.1039/c8dt01253a

data_7046355
_publ_section_title
;
 Post-functionalization of a photoactive hybrid polyoxotungstate.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10590
_journal_page_last               10594
_journal_paper_doi               10.1039/c8dt01253a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C280 H519 K3 Mn3 N123 O189 P8 W34'
_chemical_formula_weight         15413.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-01 deposited with the CCDC.
2018-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.813(8)
_cell_length_b                   24.940(7)
_cell_length_c                   35.412(9)
_cell_measurement_reflns_used    2837
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.87
_cell_measurement_theta_min      2.20
_cell_volume                     26330(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3427
_diffrn_reflns_av_unetI/netI     0.3508
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            134219
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         0.999
_exptl_absorpt_coefficient_mu    15.192
_exptl_absorpt_correction_T_max  0.3354
_exptl_absorpt_correction_T_min  0.1604
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS 2014/1 (Bruker,2014) was used for absorption correction. R(int) was 0.3563 before and 0.3427 after correction. The Ratio of minimum to maximum transmission is 0.6765. The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.888
_exptl_crystal_description       block
_exptl_crystal_F_000             29360
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.457
_refine_diff_density_min         -2.271
_refine_diff_density_rms         0.432
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_reflns         37780
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.2209
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1575P)^2^+132.7261P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2995
_reflns_Friedel_coverage         0.966
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                14679
_reflns_number_total             37780
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01253a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7046354--7046356.cif.'
_cod_database_code               7046355
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.263
_shelx_estimated_absorpt_t_max   0.517
_shelx_res_checksum              19870
_shelx_fab_checksum              74774