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_4311397
_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            'C10 H44 N18 Ni2 O2 Re6 Te8'
_chemical_formula_weight         2704.05
_chemical_name_systematic
;

  ?

;
_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                 97.1700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3607(7)
_cell_length_b                   10.6377(7)
_cell_length_c                   21.2875(14)
_cell_measurement_temperature    153(2)
_cell_volume                     2327.8(3)
_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 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            27417
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    21.271
_exptl_crystal_density_diffrn    3.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_refine_diff_density_max         4.116
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         5628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_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+(0.0350P)^2^+0.0000sin\q/\l]

  where P = 1.00000Fo^2^ + 0.00000Fc^2^

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0805
_reflns_number_gt                4302
_reflns_number_total             5628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic040046j_2.cif
_cod_data_source_block           compound2
_cod_database_code               4311397