Polyoxometalate-based crystalline tubular microreactor: redox-active inorganic‒organic hybrid materials producing gold nanoparticles and catalytic properties
Du, Dong-Ying; Qin, Jun-Sheng; Wang, Ting-Ting; Li, Shun-Li; Su, Zhong-Min; Shao, Kui-Zhan; Lan, Ya-Qian; Wang, Xin-Long; Wang, En-Bo; Chemical Science 3 (2012) 705–; doi:10.1039/c2sc00586g

data_1515141
_publ_section_title
;
 Polyoxometalate-based crystalline tubular microreactor: redox-active
 inorganic--organic hybrid materials producing gold nanoparticles and
 catalytic properties
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              705
_journal_paper_doi               10.1039/c2sc00586g
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C12 H52 Mn2 Mo12 N8 Na2 O74 P8 Zn3'
_chemical_formula_sum            'C12 H52 Mn2 Mo12 N8 Na2 O74 P8 Zn3'
_chemical_formula_weight         3243.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 123.658(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.8290(6)
_cell_length_b                   14.5720(7)
_cell_length_c                   24.9080(5)
_cell_measurement_temperature    293(2)
_cell_volume                     9313.8(7)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23079
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    2.829
_exptl_absorpt_correction_T_max  0.6603
_exptl_absorpt_correction_T_min  0.5501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_density_diffrn    2.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6232
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.632
_refine_diff_density_min         -1.532
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         8191
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0778P)^2^+98.2423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1371
_reflns_number_gt                6931
_reflns_number_total             8191
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2sc00586g.txt
_cod_data_source_block           mm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 
;
_cod_original_cell_volume        9313.8(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1515141