Layered K4[Re6S10(CN)2] and Chainlike K4[Re6Se10(CN)4]: New Types of Chalcocyanide Cluster Compounds with Bridging Chalcogenide Ligands
Yuri V. Mironov; Vladimir E. Fedorov; Craig C. McLauchlan; James A. Ibers; Inorganic Chemistry 39 (2000) 1809–1811; doi:10.1021/ic990936c

data_4320865
_publ_section_title
;
 Layered K4[Re6S10(CN)2] and Chainlike K4[Re6Se10(CN)4]: New Types of
 Chalcocyanide Cluster Compounds with Bridging Chalcogenide Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1809
_journal_page_last               1811
_journal_paper_doi               10.1021/ic990936c
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         '(K4) (C4 N4 Re6 Se10)'
_chemical_formula_sum            'C4 K4 N4 Re6 Se10'
_chemical_formula_weight         2167.28
_chemical_name_systematic
; 
 potassium tetracyano-octa-\m3-seleno-di-seleno-octahedro-hexarhenate(III) 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 106.28(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.725(6)
_cell_length_b                   13.164(5)
_cell_length_c                   10.738(6)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_volume                     1319.6(12)
_computing_cell_refinement       'Siemens P4'
_computing_data_collection       'Siemens P4'
_computing_molecular_graphics    'SHELXTL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'standard sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3196
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        '< 2'
_exptl_absorpt_coefficient_mu    41.837
_exptl_absorpt_correction_type   'analytical (de Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1836
_refine_diff_density_max         5.351
_refine_diff_density_min         -3.681
_refine_diff_density_rms         0.705
_refine_ls_extinction_coef       0.00053(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.479
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         3028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.479
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 1/[\s^2^(Fo^2^)+(0.0400Fo^2^)^2^]  
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                2119
_reflns_number_total             3028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990936c_2.cif
_cod_data_source_block           resecn
_cod_original_cell_volume        1319.5(12)
_cod_database_code               4320865