Copper Halide-Incorporated Tellurium-Iron Carbonyl Complexes: Transformation, Electrochemical Properties, and Theoretical Calculations
Bo-Gaun Chen; Chia-Hua Ho; Chang-Ju Lee; Minghuey Shieh; Inorganic Chemistry 48 (2009) 10757–10768; doi:10.1021/ic901647n

data_4303614
_publ_section_title
;
Copper Halide-Incorporated Tellurium-Iron Carbonyl Complexes:
Transformation, Electrochemical Properties, and Theoretical Calculations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10757
_journal_page_last               10768
_journal_paper_doi               10.1021/ic901647n
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C25 H40 Cl Cu Fe3 N2 O9 Te'
_chemical_formula_sum            'C25 H40 Cl Cu Fe3 N2 O9 Te'
_chemical_formula_weight         906.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 99.278(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.953(3)
_cell_length_b                   12.944(2)
_cell_length_c                   29.403(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     7119(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  SmartCCD
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            12718
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    2.712
_exptl_absorpt_correction_T_max  0.6410
_exptl_absorpt_correction_T_min  0.5868
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3616
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.29(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         8874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+12.3749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                7088
_reflns_number_total             8874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901647n_si_002_1.cif
_cod_data_source_block           '[Et4N]2[1a]'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4303614