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_4332253
_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            'C15 H15 Cu3 I N3 O Se3 W'
_chemical_formula_weight         991.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.88(3)
_cell_angle_beta                 97.93(3)
_cell_angle_gamma                94.94(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2156(16)
_cell_length_b                   8.8229(18)
_cell_length_c                   15.840(3)
_cell_measurement_reflns_used    1467
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      54.47
_cell_measurement_theta_min      5.22
_cell_volume                     1100.4(4)
_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 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'stoe stad'
_diffrn_measurement_method       'area deector'
_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  0.0657
_diffrn_reflns_av_sigmaI/netI    0.0537
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7479
_diffrn_reflns_theta_full        26.94
_diffrn_reflns_theta_max         26.94
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    14.444
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.992
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.621
_refine_diff_density_min         -1.735
_refine_diff_density_rms         0.485
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0581
_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^)+(0.1592P)^2^+3.0975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                3917
_reflns_number_total             4414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060161psup1.cif
_cod_data_source_block           q27a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1100.5(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332253