The synthesis and characterization of three organic‒inorganic hybrids based on different transition metal complexes and {As8V14O42(H2O)} clusters
Guo, Hai-Yang; Li, Zhi-Fang; Zhao, De-Chuan; Hu, Yang-Yang; Xiao, Li-Na; Cui, Xiao-Bing; Guan, Jing-Qi; Xu, Ji-Qing; CrystEngComm 16 (2014) 2251–; doi:10.1039/c3ce42450b

data_7213937
_publ_section_title
;
 The synthesis and characterization of three organic--inorganic hybrids
 based on different transition metal complexes and {As8V14O42(H2O)}
 clusters
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2251
_journal_paper_doi               10.1039/c3ce42450b
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C80 H66 As8 Cu4 N16 O43 V14'
_chemical_formula_weight         3506.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.369(4)
_cell_length_b                   28.369(4)
_cell_length_c                   14.436(3)
_cell_measurement_temperature    293(2)
_cell_volume                     11618(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0963
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54802
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    4.130
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6816
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6639
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1513
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1184P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.2244
_reflns_number_gt                2914
_reflns_number_total             6639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42450b.txt
_cod_data_source_block           k
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               7213937