The syntheses, structures and characterizations of a series of frameworks constructed from polyoxometalates, metals and organic units
Wang, Yan; Wang, La-Mei; Li, Zhi-Fang; Hu, Yang-Yang; Li, Guang-Hua; Xiao, Li-Na; Wang, Tie-gang; Zheng, Da-Fang; Cui, Xiao-Bing; Xu, Ji-Qing; CrystEngComm 15 (2013) 285–; doi:10.1039/c2ce26477c

data_7209065
_publ_section_title
;
 The syntheses, structures and characterizations of a series of frameworks
 constructed from polyoxometalates, metals and organic units
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              285
_journal_paper_doi               10.1039/c2ce26477c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C90 H92 Cu2 N18 O126 Si3 W36'
_chemical_formula_weight         10271.77
_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                68.660(2)
_cell_angle_beta                 86.836(2)
_cell_angle_gamma                83.211(2)
_cell_formula_units_Z            1
_cell_length_a                   12.2184(12)
_cell_length_b                   17.9919(18)
_cell_length_c                   21.077(2)
_cell_measurement_temperature    296(2)
_cell_volume                     4285.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0941
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23785
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    24.420
_exptl_absorpt_correction_T_max  0.0582
_exptl_absorpt_correction_T_min  0.0388
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_density_diffrn    3.980
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4530
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.27
_refine_diff_density_max         3.061
_refine_diff_density_min         -3.032
_refine_diff_density_rms         0.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1258
_refine_ls_number_reflns         16720
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+211.3047P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                12770
_reflns_number_total             16720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26477c.txt
_cod_data_source_block           k_4
_cod_original_cell_volume        4285.2(7)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7209065