Semiconducting Tellurium-Iron-Copper Carbonyl Polymers
Minghuey Shieh; Chia-Hua Ho; Wen-Shyan Sheu; Bo-Gaun Chen; Yen-Yi Chu; Chia-Yeh Miu; Hsiang-Lin Liu; Chih-Chiang Shen; Journal of the American Chemical Society 130 (2008) 14114–14116; doi:10.1021/ja8065623

data_4108571
_publ_section_title
;
 Semiconducting Tellurium-Iron-Copper Carbonyl Polymers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14114
_journal_page_last               14116
_journal_paper_doi               10.1021/ja8065623
_journal_volume                  130
_journal_year                    2008
_chemical_formula_moiety         'C48 H24 Cu4 Fe6 N6 O18 Te2'
_chemical_formula_sum            'C48 H24 Cu4 Fe6 N6 O18 Te2'
_chemical_formula_weight         1817.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.237(3)
_cell_angle_beta                 88.146(3)
_cell_angle_gamma                89.254(3)
_cell_formula_units_Z            1
_cell_length_a                   8.2010(6)
_cell_length_b                   9.9860(7)
_cell_length_c                   16.9860(13)
_cell_measurement_reflns_used    74611
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      1.358
_cell_volume                     1383.25(18)
_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-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.1075
_diffrn_reflns_av_sigmaI/netI    0.1132
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17782
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    4.139
_exptl_absorpt_correction_T_max  0.8197
_exptl_absorpt_correction_T_min  0.6854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.181
_exptl_crystal_description       prism
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.181
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.358
_refine_ls_extinction_coef       0.0170(13)
_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   1.164
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0864P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1899
_reflns_number_gt                3047
_reflns_number_total             4860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8065623_si_003.cif
_cod_data_source_block           2
_cod_database_code               4108571