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_7212201
_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            'C6 H32 As8 N4 O46 V14'
_chemical_formula_weight         2208.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           161
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   36.2860(17)
_cell_length_b                   36.2860(17)
_cell_length_c                   21.425(3)
_cell_measurement_reflns_used    5520
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.7186
_cell_measurement_theta_min      2.5604
_cell_volume                     24430(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1094
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            68654
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    7.237
_exptl_absorpt_correction_T_max  0.3981
_exptl_absorpt_correction_T_min  0.1733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    2.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             18895
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.893
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         10728
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0824P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                7925
_reflns_number_total             10728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b921928e.txt
_cod_data_source_block           aa
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               7212201