A novel extended architecture with 46·64 topology based on mixed-valence Wells‒Dawson arsenotungstate and mixed-ligand Cu(I) units
Tong, Ruizhan; Ren, Xiaoyu; Li, Zuoxi; Liu, Bin; Hu, Huaiming; Xue, Ganglin; Fu, Feng; Wang, Jiwu; Journal of Solid State Chemistry 183 (2010) 2027–2031; doi:10.1016/j.jssc.2010.07.004

data_1563517
_publ_section_title
;
 A novel extended architecture with 46&#x00B7;64 topology based on
 mixed-valence Wells--Dawson arsenotungstate and mixed-ligand Cu(I) units
;
_journal_issue                   9
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2027
_journal_page_last               2031
_journal_paper_doi               10.1016/j.jssc.2010.07.004
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'C72 H70 As2 Cu8 N20 O65 W18'
_chemical_formula_weight         6222.94
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                74.8270(10)
_cell_angle_beta                 89.2240(10)
_cell_angle_gamma                81.0790(10)
_cell_formula_units_Z            2
_cell_length_a                   15.4671(9)
_cell_length_b                   17.5861(11)
_cell_length_c                   23.0647(14)
_cell_measurement_temperature    296(2)
_cell_volume                     5979.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30202
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    19.268
_exptl_absorpt_correction_T_max  0.214
_exptl_absorpt_correction_T_min  0.114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown-red
_exptl_crystal_density_diffrn    3.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5584
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.546
_refine_diff_density_min         -2.707
_refine_diff_density_rms         0.474
_refine_ls_extinction_coef       0.000119(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         20896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0886P)^2^+15.3624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1741
_reflns_number_gt                14261
_reflns_number_total             20896
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-2027.cif
_cod_data_source_block           xb3065_0m
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1563517