Secondary organic moiety templated organic‒inorganic polyoxometalate-based frameworks
Xiao, Li-Na; Wang, La-Mei; Shan, Xiao-Nan; Guo, Hai-Yang; Fu, Li-Wei; Hu, Yang-Yang; Cui, Xiao-Bing; Li, Ke-Chang; Xu, Ji-Qing; CrystEngComm 17 (2015) 1336–; doi:10.1039/C4CE02043J

data_7219116
_publ_section_title
;
 Secondary organic moiety templated organic--inorganic
 polyoxometalate-based frameworks
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1336
_journal_paper_doi               10.1039/C4CE02043J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C33 H29 Cu3 N8 O40 Si W12'
_chemical_formula_weight         3602.46
_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
_audit_update_record
;
2014-06-03 deposited with the CCDC.
2014-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                113.30(3)
_cell_angle_beta                 96.32(3)
_cell_angle_gamma                95.46(3)
_cell_formula_units_Z            1
_cell_length_a                   10.882(2)
_cell_length_b                   11.587(2)
_cell_length_c                   13.273(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1510.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0793
_diffrn_reflns_av_sigmaI/netI    0.1084
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14690
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    23.901
_exptl_absorpt_correction_T_max  0.0771
_exptl_absorpt_correction_T_min  0.0453
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    3.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1591
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.552
_refine_diff_density_min         -4.156
_refine_diff_density_rms         0.468
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         6788
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+59.2044P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1758
_reflns_number_gt                4660
_reflns_number_total             6788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02043j2.cif
_cod_data_source_block           k
_cod_depositor_comments
'Adding full bibliography for 7219116--7219119.cif.'
_cod_original_cell_volume        1510.0(5)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7219116