Heterometallic Polymeric Clusters Containing Tetraselenotungstate Anion: One-Dimensional Helical Chain {[La(Me2SO)8][(μ-WSe4)3Ag3]}n and Cyanide-Bridged Three-Dimensional Cross-Framework {[Et4N]2[(μ4-WSe4)Cu4(CN)4]}n
Qian-Feng Zhang; Wa-Hung Leung; Xin; Hoong-Kun Fun; Inorganic Chemistry 39 (2000) 417–426; doi:10.1021/ic990780g

data_4300086
_publ_section_title
;
Heterometallic Polymeric Clusters Containing Tetraselenotungstate Anion:
One-Dimensional Helical Chain {[La(Me2SO)8][(\m-WSe4)3Ag3]}n and
Cyanide-Bridged Three-Dimensional Cross-Framework
{[Et4N]2[(\m4-WSe4)Cu4(CN)4]}n
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              417
_journal_page_last               426
_journal_paper_doi               10.1021/ic990780g
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C20 H40 Cu4 N6 Se4 W'
_chemical_formula_weight         1118.43
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.090(2)
_cell_length_b                   23.206(5)
_cell_length_c                   23.910(5)
_cell_measurement_temperature    293(2)
_cell_volume                     6153(2)
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'CAD-4 diffractometer'
_diffrn_measurement_method       '\w-2theta scan'
_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  0.0624
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2900
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    11.198
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6472
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.557
_refine_diff_density_min         -1.676
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.959
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_obs          0.0428
_refine_ls_shift/esd_max         -0.011
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0983
_refine_ls_wR_factor_obs         0.0887
_reflns_number_observed          1027
_reflns_number_total             1510
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6153.3(21)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4300086