New compounds based on polyoxometalates and metal halide clusters
Xiao, Li-Na; Hu, Yang-Yang; Wang, La-Mei; Wang, Yan; Xu, Jia-Ning; Ding, Hong; Cui, Xiao-Bing; Xu, Ji-Qing; CrystEngComm 14 (2012) 8589–; doi:10.1039/c2ce26254a

data_7214696
_publ_section_title
;
 New compounds based on polyoxometalates and metal halide clusters
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              8589
_journal_paper_doi               10.1039/c2ce26254a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C144 H102 B Cu8 I3 N24 O43 W12'
_chemical_formula_weight         5962.49
_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                63.185(4)
_cell_angle_beta                 67.472(4)
_cell_angle_gamma                76.774(4)
_cell_formula_units_Z            1
_cell_length_a                   15.621(4)
_cell_length_b                   17.010(4)
_cell_length_c                   18.068(5)
_cell_measurement_temperature    296(2)
_cell_volume                     3948.6(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0743
_diffrn_reflns_av_sigmaI/netI    0.1927
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20440
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    10.420
_exptl_absorpt_correction_T_max  0.2557
_exptl_absorpt_correction_T_min  0.1652
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_density_diffrn    2.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2761
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.872
_refine_diff_density_min         -2.742
_refine_diff_density_rms         0.466
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         14255
_refine_ls_number_restraints     338
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1988
_refine_ls_R_factor_gt           0.0884
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2553
_reflns_number_gt                6289
_reflns_number_total             14255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26254a.txt
_cod_data_source_block           k5
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7214696