Zero- and two-dimensional structures based on AsIII‒VIV polyoxometalates
Shi, Shu-Yun; Chen, Yan; Xu, Jia-Ning; Zou, Yong-Cun; Cui, Xiao-Bing; Wang, Yan; Wang, Tie-Gang; Xu, Ji-Qing; Gao, Zhong-Min; CrystEngComm 12 (2010) 1949–; doi:10.1039/b921928e

data_7212200
_publ_section_title
;
 Zero- and two-dimensional structures based on AsIII--VIV polyoxometalates
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1949
_journal_paper_doi               10.1039/b921928e
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C15 H57 As6 Cu2.5 N10 O45 V15'
_chemical_formula_weight         2470.18
_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                88.91(3)
_cell_angle_beta                 89.18(3)
_cell_angle_gamma                69.63(3)
_cell_formula_units_Z            2
_cell_length_a                   11.872(2)
_cell_length_b                   14.840(3)
_cell_length_c                   20.235(4)
_cell_measurement_reflns_used    22096
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.015
_cell_volume                     3341.4(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31735
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    5.814
_exptl_absorpt_correction_T_max  0.3209
_exptl_absorpt_correction_T_min  0.1923
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    2.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2385
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.273
_refine_diff_density_min         -2.932
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         14965
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1138P)^2^+7.7375P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1970
_reflns_number_gt                10426
_reflns_number_total             14965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b921928e.txt
_cod_data_source_block           k
_cod_original_cell_volume        3341.3(12)
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C15 H57 As6 Cu2.50 N10 O45 V15'
_cod_database_code               7212200