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_7046354
_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            'C84 H174 K4 N20 O147 P8 W34 Zn'
_chemical_formula_weight         10536.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 102.943(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.322(5)
_cell_length_b                   19.862(3)
_cell_length_c                   37.160(7)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.20
_cell_volume                     21092(6)
_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 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0986
_diffrn_reflns_av_unetI/netI     0.1332
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            108373
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.169
_exptl_absorpt_coefficient_mu    18.812
_exptl_absorpt_correction_T_max  0.7037
_exptl_absorpt_correction_T_min  0.3844
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS 2014/1 (Bruker,2014) was used for absorption correction. R(int) was 0.1373 before and 0.1048 after correction. The Ratio of minimum to maximum transmission is 0.5462. The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.318
_exptl_crystal_description       block
_exptl_crystal_F_000             18944
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         6.587
_refine_diff_density_min         -3.631
_refine_diff_density_rms         0.654
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.327
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     996
_refine_ls_number_reflns         41276
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.328
_refine_ls_R_factor_all          0.1471
_refine_ls_R_factor_gt           0.1018
_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^)+(0.1000P)^2^+0.3587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2479
_refine_ls_wR_factor_ref         0.2667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25598
_reflns_number_total             41276
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01253a2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7046354--7046356.cif.'
_cod_database_code               7046354
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.255
_shelx_estimated_absorpt_t_max   0.705
_shelx_res_checksum              21883
_shelx_fab_checksum              44239