[{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_4320618
_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            'C20 H42 Cu2 N20 O5 Re4 Te4'
_chemical_formula_weight         2025.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 95.1240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9077(10)
_cell_length_b                   15.4841(8)
_cell_length_c                   14.4483(8)
_cell_measurement_temperature    153(2)
_cell_volume                     4213.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25194
_diffrn_reflns_theta_full        28.80
_diffrn_reflns_theta_max         28.80
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    15.211
_exptl_absorpt_correction_T_max  0.4547
_exptl_absorpt_correction_T_min  0.2160
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.193
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.773
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       0.000031(5)
_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   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.107
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+10.5456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0471
_reflns_number_gt                4773
_reflns_number_total             5187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010734s_1.cif
_cod_data_source_block           re4
_cod_database_code               4320618