Tuning the light absorption of a molecular vanadium oxide system for enhanced photooxidation performance
Johannes Forster; Benedikt Rosner; Marat M. Khusniyarov; Carsten Streb; Chem.Commun. 47 (2011) 3114–; doi:10.1039/c0cc05536k

data_7106092
_publ_section_title
;
 Tuning the light absorption of a molecular vanadium oxide system for
 enhanced photooxidation performance
;
_journal_name_full               Chem.Commun.
_journal_page_first              3114
_journal_paper_doi               10.1039/c0cc05536k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C70 H158 N6 O28 V10'
_chemical_formula_weight         2041.42
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   16.9781(2)
_cell_length_b                   17.7089(3)
_cell_length_c                   32.9662(4)
_cell_measurement_reflns_used    9822
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      50.2
_cell_measurement_theta_min      4.4
_cell_volume                     9911.7(2)
_computing_cell_refinement       'Nonius Kappa DIRAX'
_computing_data_collection       'Nonius Kappa SUPERGUI'
_computing_data_reduction        'Nonius Kappa SUPERGUI'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Kappa Nonius single crystal diffractometer'
_diffrn_measurement_method       'Omega and Phi 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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            70625
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.45
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4296
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1021
_refine_ls_number_reflns         20202
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0531P)^2^+2.8235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1087
_reflns_number_gt                16506
_reflns_number_total             20202
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            C0CC05536K.TXT
_cod_data_source_block           p212121
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7106092