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_7213938
_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            'C96 H66 As8 Cu4 N16 O43 V14'
_chemical_formula_weight         3698.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b 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                   26.4776(12)
_cell_length_b                   16.8267(11)
_cell_length_c                   27.5248(11)
_cell_measurement_temperature    296(2)
_cell_volume                     12263.1(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36617
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    3.919
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7200
_refine_diff_density_max         2.210
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.435(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     819
_refine_ls_number_reflns         12718
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0919P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                9099
_reflns_number_total             12718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42450b.txt
_cod_data_source_block           k
_cod_original_sg_symbol_H-M      Aba2
_cod_database_code               7213938