[{Cu(en)2}2Re4Te4(CN)12].5H2O and [{Cu(en)2}2Re6Te8(CN)6].5H2O: Bonding of a Transition-Metal Complex to a Rhenium Chalcocyanide Cluster
Yuri V. Mironov; Vladimir E. Fedorov; Ismail Ijjaali; James A. Ibers; Inorganic Chemistry 40 (2001) 6320–6323; doi:10.1021/ic010734s

data_4320619
_publ_section_title
;
 [{Cu(en)2}2Re4Te4(CN)12].5H2O and [{Cu(en)2}2Re6Te8(CN)6].5H2O: Bonding
 of a Transition-Metal Complex to a Rhenium Chalcocyanide Cluster
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6320
_journal_page_last               6323
_journal_paper_doi               10.1021/ic010734s
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C14 H42 Cu2 N14 O5 Re6 Te8'
_chemical_formula_weight         2751.70
_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                113.5990(10)
_cell_angle_beta                 103.4040(10)
_cell_angle_gamma                92.6590(10)
_cell_formula_units_Z            1
_cell_length_a                   9.4906(3)
_cell_length_b                   10.6529(4)
_cell_length_c                   12.6252(5)
_cell_measurement_temperature    153(2)
_cell_volume                     1123.87(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13990
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    22.144
_exptl_absorpt_correction_T_max  0.4794
_exptl_absorpt_correction_T_min  0.1683
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.617
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         5372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0400P)^2^+0.0000sin\q/\l] 
 where P = 1.00000Fo^2^ + 0.00000Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                4421
_reflns_number_total             5372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010734s_2.cif
_cod_data_source_block           re6
_cod_database_code               4320619