Construction of New Heteroselenometallic Clusters: Formation of Crownlike [Et4N]4[(μ5-WSe4)(CuI)5(μ-I)2] and Octahedral Polymeric [(μ6-WSe4)Cu6I4(py)4]nfrom Planar [Et4N]4[(μ4-WSe4)Cu4I6] with Additional Faces
Zhang, Qian-Feng; Yu, Zhan; Ding, Jihai; Song, Yinglin; Rothenberger, Alexander; Fenske, Dieter; Leung, Wa-Hung; Inorganic Chemistry 45 (2006) 5187–5195; doi:10.1021/ic060161p

data_4332254
_publ_section_title
;
 Construction of New Heteroselenometallic Clusters:&#x00A0; Formation of
 Crownlike [Et4N]4[(\m5-WSe4)(CuI)5(\m-I)2] and Octahedral Polymeric
 [(\m6-WSe4)Cu6I4(py)4]nfrom Planar [Et4N]4[(\m4-WSe4)Cu4I6] with
 Additional Faces
;
_journal_issue                   13
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5187
_journal_page_last               5195
_journal_paper_doi               10.1021/ic060161p
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C20 H20 Cu6 I4 N4 Se4 W'
_chemical_formula_weight         1704.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_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                   14.811(2)
_cell_length_b                   14.811(2)
_cell_length_c                   15.595(3)
_cell_measurement_reflns_used    8839
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      1.57
_cell_volume                     3421.0(9)
_computing_cell_refinement       'stoe winexpose'
_computing_data_collection       'stoe winexpose'
_computing_data_reduction        'stoe winexpose'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'stoe stad'
_diffrn_measurement_method       'area detector'
_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  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13396
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    14.891
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.389
_refine_diff_density_min         -2.230
_refine_diff_density_rms         0.359
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.035(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1907
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0809P)^2^+6.4139P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                1896
_reflns_number_total             1907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060161psup3.cif
_cod_data_source_block           qtet
_cod_original_cell_volume        3421.1(10)
_cod_original_sg_symbol_H-M      I-42d
_cod_database_code               4332254