Two hybrid materials assembled from transition metal mono-substituted Keggin polyoxoanions as photocatalysts under visible light
Song, Bai-Qiao; Wang, Xin-Long; Liang, Jun; Zhang, Yu-Teng; Shao, Kui-Zhan; Su, Zhong-Min; CrystEngComm 16 (2014) 9163–; doi:10.1039/C4CE01148A

data_7217231
_publ_section_title
;
 Two hybrid materials assembled from transition metal mono-substituted
 Keggin polyoxoanions as photocatalysts under visible light
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              9163
_journal_paper_doi               10.1039/C4CE01148A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C59 H42 N19 O40 P W11 Co2.50, 14(H2O)'
_chemical_formula_sum            'C59 H70 Co2.5 N19 O54 P W11'
_chemical_formula_weight         4109.97
_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
_cell_angle_alpha                76.136(5)
_cell_angle_beta                 72.873(5)
_cell_angle_gamma                70.769(5)
_cell_formula_units_Z            2
_cell_length_a                   15.078(5)
_cell_length_b                   15.311(5)
_cell_length_c                   22.730(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4675(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21656
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    14.026
_exptl_crystal_density_diffrn    2.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3767
_refine_diff_density_max         2.190
_refine_diff_density_min         -3.410
_refine_diff_density_rms         0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1312
_refine_ls_number_reflns         15862
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0650P)^2^+4.4588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                12216
_reflns_number_total             15862
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ce01148a2.cif
_cod_data_source_block           2
_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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7217230--7217231.cif.
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P-1 '
_cod_original_formula_sum        'C59 H70 Co2.50 N19 O54 P W11'
_cod_database_code               7217231