New Compounds from Tellurocyanide Rhenium Cluster Anions and 3d-Transition Metal Cations Coordinated with Ethylenediamine
Konstantin A. Brylev; Yuri V. Mironov; Nikolai G. Naumov; Vladimir E. Fedorov; James A. Ibers; Inorganic Chemistry 43 (2004) 4833–4838; doi:10.1021/ic040046j

data_4311396
_publ_section_title
;
 New Compounds from Tellurocyanide Rhenium Cluster Anions and
 3d-Transition Metal Cations Coordinated with Ethylenediamine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4833
_journal_page_last               4838
_journal_paper_doi               10.1021/ic040046j
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C18 H68 N18 Ni2 O10 Re6 Te8'
_chemical_formula_weight         2952.32
_chemical_name_systematic
;

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;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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                   20.6680(15)
_cell_length_b                   15.2680(11)
_cell_length_c                   18.4691(13)
_cell_measurement_temperature    153(2)
_cell_volume                     5828.1(7)
_computing_cell_refinement       'SAINT (Bruker 2000)'
_computing_data_collection       'SMART (Bruker 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_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  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            67595
_diffrn_reflns_theta_full        28.91
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    17.017
_exptl_crystal_density_diffrn    3.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5216
_refine_diff_density_max         6.085
_refine_diff_density_min         -1.704
_refine_diff_density_rms         0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         7508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.105
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                5008
_reflns_number_total             7508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic040046j_1.cif
_cod_data_source_block           compound1
_cod_database_code               4311396