Assembly of the first polyoxometalate-based hybrid with [ring+helix] channels and photocatalytic activity
Sun, Jingwen; Li, Mengting; Sha, Jingquan; Yan, Pengfei; Wang, Cheng; Li, Shuxian; Pan, Yang; CrystEngComm 15 (2013) 10584–; doi:10.1039/c3ce41518j

data_7211402
_publ_section_title
;
 Assembly of the first polyoxometalate-based hybrid with [ring+helix]
 channels and photocatalytic activity
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              10584
_journal_paper_doi               10.1039/c3ce41518j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C24 H16 Ag6 K2 N20 O40 P W12'
_chemical_formula_sum            'C24 H16 Ag6 K2 N20 O40 P W12'
_chemical_formula_weight         4187.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 100.7120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5554(8)
_cell_length_b                   22.6863(18)
_cell_length_c                   12.4204(10)
_cell_measurement_reflns_used    2633
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.729
_cell_measurement_theta_min      2.496
_cell_volume                     2922.4(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0790
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14482
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    25.749
_exptl_absorpt_correction_T_max  0.002
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   adabs(Sheldrick,1996)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3686
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         3.537
_refine_diff_density_min         -3.310
_refine_diff_density_rms         0.505
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5149
_refine_ls_number_restraints     263
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0648P)^2^+171.2654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                3845
_reflns_number_total             5149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41518j.txt
_cod_data_source_block           haiyan
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7211402