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_4303618
_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         'C34 H40 Br Cu3 Fe6 N2 O18 Te2'
_chemical_formula_sum            'C34 H40 Br Cu3 Fe6 N2 O18 Te2'
_chemical_formula_weight         1625.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 96.3580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5999(3)
_cell_length_b                   8.99400(10)
_cell_length_c                   32.2236(6)
_cell_measurement_reflns_used    31042
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     5069.41(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack '
_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-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.1055
_diffrn_reflns_av_sigmaI/netI    0.1196
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            27739
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    4.879
_exptl_absorpt_correction_T_max  0.9245
_exptl_absorpt_correction_T_min  0.6262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.690
_refine_diff_density_min         -2.007
_refine_diff_density_rms         0.638
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         9075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1074P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.2074
_reflns_number_gt                5950
_reflns_number_total             9075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901647n_si_002_5.cif
_cod_data_source_block           '[Et4N]2[3b]'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4303618