Organic‒inorganic hybrid assemblies based on Ti-substituted polyoxometalates for photocatalytic dye degradation
Xu, Li-Jie; Zhou, Wen-Zhe; Zhang, Li-Yuan; Li, Bin; Zang, Hong-Ying; Wang, Yong-Hui; Li, Yang-Guang; CrystEngComm 17 (2015) 3708–; doi:10.1039/C4CE02505A

data_7219935
_publ_section_title
;
 Organic--inorganic hybrid assemblies based on Ti-substituted
 polyoxometalates for photocatalytic dye degradation
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3708
_journal_paper_doi               10.1039/C4CE02505A
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C58 H79 Cu N12 O80.5 P2 Ti2 W22'
_chemical_formula_weight         6498.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-27 deposited with the CCDC.
2015-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                78.8740(10)
_cell_angle_beta                 88.1130(10)
_cell_angle_gamma                75.6590(10)
_cell_formula_units_Z            2
_cell_length_a                   14.6474(9)
_cell_length_b                   19.8814(12)
_cell_length_c                   21.9641(14)
_cell_measurement_temperature    296(2)
_cell_volume                     6079.7(7)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.1143
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35214
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    21.136
_exptl_absorpt_correction_T_max  0.0899
_exptl_absorpt_correction_T_min  0.0730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5772
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.120
_refine_diff_density_min         -2.593
_refine_diff_density_rms         0.480
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1479
_refine_ls_number_reflns         21347
_refine_ls_number_restraints     848
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0733P)^2^+40.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1445
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                13194
_reflns_number_total             21347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02505a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 7219934--7219936.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C58 H79 Cu N12 O80.50 P2 Ti2 W22'
_cod_database_code               7219935