Chirality meets visible-light photocatalysis in a molecular cerium vanadium oxide cluster
Andrey Seliverstov; Carsten Streb; Chem.Commun. 50 (2014) 1827–; doi:10.1039/c3cc48834a

data_7111962
_publ_section_title
;
 Chirality meets visible-light photocatalysis in a molecular cerium
 vanadium oxide cluster
;
_journal_name_full               Chem.Commun.
_journal_page_first              1827
_journal_paper_doi               10.1039/c3cc48834a
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C48 H120 Ce2 Cl N2 O41 S8 V12'
_chemical_formula_weight         2564.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.24(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.593(4)
_cell_length_b                   23.844(5)
_cell_length_c                   20.988(4)
_cell_measurement_temperature    150(2)
_cell_volume                     9266(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            74694
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.501
_diffrn_reflns_theta_min         2.786
_exptl_absorpt_coefficient_mu    2.397
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_description       block
_exptl_crystal_F_000             5148
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.324
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         9600
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+35.8089P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0758
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8156
_reflns_number_total             9600
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc48834a.txt
_cod_data_source_block           shelx
_cod_database_code               7111962
_shelx_estimated_absorpt_t_min   0.586
_shelx_estimated_absorpt_t_max   0.813