Three POM-based coordination polymers: hydrothermal synthesis, characterization, and catalytic activity in epoxidation of styrene
Ren, Yuanhang; Du, Chengbo; Feng, Sujiao; Wang, Chunling; Kong, Zuping; Yue, Bin; He, Heyong; CrystEngComm 13 (2011) 7143–; doi:10.1039/c1ce06037f

data_7206864
_publ_section_title
;
 Three POM-based coordination polymers: hydrothermal synthesis,
 characterization, and catalytic activity in epoxidation of styrene
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              7143
_journal_paper_doi               10.1039/c1ce06037f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C72 H48 Cu4 N24 O49 Si W12'
_chemical_formula_weight         4521.79
_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                106.194(5)
_cell_angle_beta                 97.216(5)
_cell_angle_gamma                91.492(5)
_cell_formula_units_Z            1
_cell_length_a                   11.861(4)
_cell_length_b                   13.626(4)
_cell_length_c                   17.618(6)
_cell_measurement_temperature    295(2)
_cell_volume                     2707.2(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.2509
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13703
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    13.562
_exptl_absorpt_correction_T_max  0.197
_exptl_absorpt_correction_T_min  0.14
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_density_diffrn    2.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2058
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.452
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.768
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         9620
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.769
_refine_ls_R_factor_all          0.1578
_refine_ls_R_factor_gt           0.0612
_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^)+(0.0403P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                3682
_reflns_number_total             9620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06037f.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2707.1(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206864