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_7206865
_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            'C48 H32 Cu4 N16 O44 Si W12'
_chemical_formula_weight         4025.35
_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                118.696(4)
_cell_angle_beta                 96.783(4)
_cell_angle_gamma                104.497(4)
_cell_formula_units_Z            1
_cell_length_a                   12.129(4)
_cell_length_b                   13.776(5)
_cell_length_c                   14.004(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1907.3(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0613
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9414
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    19.217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_density_diffrn    3.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1802
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.661
_refine_diff_density_min         -3.404
_refine_diff_density_rms         0.581
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.328
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.328
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.1030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+342.8907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2442
_refine_ls_wR_factor_ref         0.2477
_reflns_number_gt                5766
_reflns_number_total             6701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06037f.txt
_cod_data_source_block           3
_cod_original_cell_volume        1907.4(11)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7206865