#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:58:49 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178831 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/85/4108570.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4108570
loop_
_publ_author_name
'Minghuey Shieh'
'Chia-Hua Ho'
'Wen-Shyan Sheu'
'Bo-Gaun Chen'
'Yen-Yi Chu'
'Chia-Yeh Miu'
'Hsiang-Lin Liu'
'Chih-Chiang Shen'
_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         'C17 H20 Cu Fe3 N O9 Te'
_chemical_formula_sum            'C17 H20 Cu Fe3 N O9 Te'
_chemical_formula_weight         741.03
_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                103.056(1)
_cell_angle_beta                 96.270(1)
_cell_angle_gamma                102.3494(9)
_cell_formula_units_Z            2
_cell_length_a                   9.0355(2)
_cell_length_b                   11.3888(2)
_cell_length_c                   12.5102(3)
_cell_measurement_reflns_used    8517
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_volume                     1208.15(5)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10012
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    3.862
_exptl_absorpt_correction_T_max  0.5709
_exptl_absorpt_correction_T_min  0.4859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_description       prism
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.548
_refine_diff_density_min         -1.681
_refine_diff_density_rms         0.411
_refine_ls_extinction_coef       0.0222(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0427
_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/[σ²(Fo²)+(0.0953P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                3786
_reflns_number_total             4258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8065623_si_002.cif
_cod_data_source_block           '[Et4N][1]'
_cod_database_code               4108570
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.4200(6) 1.3352(5) 0.1690(5) 0.0544(13) Uani 1 1 d .
C2 C 0.6253(6) 1.2004(4) 0.1640(4) 0.0459(11) Uani 1 1 d .
C3 C 0.4183(7) 1.1964(5) -0.0221(5) 0.0534(13) Uani 1 1 d .
C4 C 0.0850(6) 1.2279(5) 0.0744(4) 0.0521(13) Uani 1 1 d .
C5 C -0.0222(6) 1.0588(5) 0.2030(4) 0.0469(11) Uani 1 1 d .
C6 C 0.1765(6) 1.2747(5) 0.2899(4) 0.0447(11) Uani 1 1 d .
C7 C 0.2450(6) 1.0666(5) 0.3886(4) 0.0474(12) Uani 1 1 d .
C8 C 0.4813(6) 1.2629(6) 0.3830(5) 0.0570(14) Uani 1 1 d .
C9 C 0.5103(7) 1.0306(6) 0.3345(5) 0.0611(15) Uani 1 1 d .
C10 C 0.8525(7) 0.7327(5) 0.3135(5) 0.0599(15) Uani 1 1 d .
H10A H 0.8192 0.7414 0.2408 0.072 Uiso 1 1 d R
H10B H 0.9073 0.8125 0.3609 0.072 Uiso 1 1 d R
C11 C 0.7097(8) 0.6919(6) 0.3602(6) 0.0742(18) Uani 1 1 d .
H11A H 0.6480 0.7512 0.3637 0.089 Uiso 1 1 d R
H11B H 0.6514 0.6128 0.3137 0.089 Uiso 1 1 d R
H11C H 0.7395 0.6838 0.4337 0.089 Uiso 1 1 d R
C12 C 1.0182(7) 0.6317(5) 0.4182(4) 0.0574(14) Uani 1 1 d .
H12A H 1.0848 0.5760 0.4103 0.069 Uiso 1 1 d R
H12B H 0.9332 0.5989 0.4516 0.069 Uiso 1 1 d R
C13 C 1.1061(8) 0.7506(7) 0.5008(5) 0.0757(19) Uani 1 1 d .
H13A H 1.1385 0.7325 0.5697 0.091 Uiso 1 1 d R
H13B H 1.1947 0.7858 0.4721 0.091 Uiso 1 1 d R
H13C H 1.0431 0.8087 0.5134 0.091 Uiso 1 1 d R
C14 C 1.0900(7) 0.7031(5) 0.2513(5) 0.0632(15) Uani 1 1 d .
H14A H 1.1392 0.7850 0.2972 0.076 Uiso 1 1 d R
H14B H 1.0516 0.7085 0.1784 0.076 Uiso 1 1 d R
C15 C 1.2114(10) 0.6319(8) 0.2364(8) 0.098(3) Uani 1 1 d .
H15A H 1.2910 0.6740 0.2036 0.118 Uiso 1 1 d R
H15B H 1.2543 0.6263 0.3082 0.118 Uiso 1 1 d R
H15C H 1.1666 0.5498 0.1894 0.118 Uiso 1 1 d R
C16 C 0.8779(8) 0.5165(5) 0.2340(5) 0.0632(16) Uani 1 1 d .
H16A H 0.7933 0.4843 0.2680 0.076 Uiso 1 1 d R
H16B H 0.9472 0.4630 0.2298 0.076 Uiso 1 1 d R
C17 C 0.8104(10) 0.5068(7) 0.1160(5) 0.086(2) Uani 1 1 d .
H17A H 0.7594 0.4221 0.0782 0.103 Uiso 1 1 d R
H17B H 0.7381 0.5576 0.1164 0.103 Uiso 1 1 d R
H17C H 0.8920 0.5362 0.0782 0.103 Uiso 1 1 d R
Fe1 Fe 0.42707(7) 1.18065(6) 0.11595(5) 0.0375(2) Uani 1 1 d .
Fe2 Fe 0.14808(7) 1.14873(6) 0.17068(5) 0.0365(2) Uani 1 1 d .
Fe3 Fe 0.37399(8) 1.11389(6) 0.30021(5) 0.0415(2) Uani 1 1 d .
Cu1 Cu 0.5000 1.0000 0.0000 0.0533(3) Uani 1 2 d S
Cu2 Cu 0.0000 1.0000 0.0000 0.0605(3) Uani 1 2 d S
N1 N 0.9595(5) 0.6462(4) 0.3045(4) 0.0489(10) Uani 1 1 d .
O1 O 0.4279(6) 1.4406(4) 0.1973(5) 0.0872(16) Uani 1 1 d .
O2 O 0.7542(5) 1.2265(4) 0.1989(4) 0.0677(11) Uani 1 1 d .
O3 O 0.4185(6) 1.2197(5) -0.1071(4) 0.0841(14) Uani 1 1 d .
O4 O 0.0474(6) 1.2918(4) 0.0239(4) 0.0854(15) Uani 1 1 d .
O5 O -0.1255(5) 1.0050(4) 0.2306(4) 0.0746(12) Uani 1 1 d .
O6 O 0.1781(5) 1.3578(4) 0.3615(3) 0.0649(11) Uani 1 1 d .
O7 O 0.1594(6) 1.0364(4) 0.4443(3) 0.0700(11) Uani 1 1 d .
O8 O 0.5560(6) 1.3548(5) 0.4382(5) 0.0936(17) Uani 1 1 d .
O9 O 0.5942(6) 0.9765(5) 0.3596(4) 0.0938(17) Uani 1 1 d .
Te1 Te 0.26795(3) 0.96803(3) 0.11256(2) 0.03914(19) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 Fe1 172.5(6) . .
O2 C2 Fe1 172.7(4) . .
O3 C3 Fe1 172.9(5) . .
O4 C4 Fe2 171.2(5) . .
O4 C4 Cu2 120.0(4) . .
Fe2 C4 Cu2 68.21(18) . .
O5 C5 Fe2 175.5(5) . .
O5 C5 Cu2 117.6(4) . .
Fe2 C5 Cu2 66.71(17) . .
O6 C6 Fe2 171.7(5) . .
O7 C7 Fe3 178.7(5) . .
O8 C8 Fe3 176.0(5) . .
O9 C9 Fe3 177.3(6) . .
C11 C10 N1 115.8(5) . .
C13 C12 N1 114.9(5) . .
C15 C14 N1 114.8(5) . .
C17 C16 N1 116.3(5) . .
C1 Fe1 C3 92.6(3) . .
C1 Fe1 C2 97.2(2) . .
C3 Fe1 C2 104.7(3) . .
C1 Fe1 Cu1 158.88(19) . .
C3 Fe1 Cu1 71.62(18) . .
C2 Fe1 Cu1 74.33(16) . .
C1 Fe1 Te1 136.39(19) . .
C3 Fe1 Te1 108.88(18) . .
C2 Fe1 Te1 112.49(16) . .
Cu1 Fe1 Te1 63.933(17) . .
C1 Fe1 Fe3 94.4(2) . .
C3 Fe1 Fe3 165.40(19) . .
C2 Fe1 Fe3 87.12(17) . .
Cu1 Fe1 Fe3 104.21(3) . .
Te1 Fe1 Fe3 57.78(2) . .
C1 Fe1 Fe2 78.99(18) . .
C3 Fe1 Fe2 109.86(19) . .
C2 Fe1 Fe2 145.36(17) . .
Cu1 Fe1 Fe2 119.05(3) . .
Te1 Fe1 Fe2 58.31(2) . .
Fe3 Fe1 Fe2 59.24(2) . .
C6 Fe2 C4 95.6(2) . .
C6 Fe2 C5 95.0(2) . .
C4 Fe2 C5 106.4(2) . .
C6 Fe2 Cu2 154.46(17) . .
C4 Fe2 Cu2 69.48(17) . .
C5 Fe2 Cu2 70.89(16) . .
C6 Fe2 Te1 135.71(16) . .
C4 Fe2 Te1 121.95(19) . .
C5 Fe2 Te1 95.58(16) . .
Cu2 Fe2 Te1 68.486(18) . .
C6 Fe2 Fe3 77.60(16) . .
C4 Fe2 Fe3 148.97(18) . .
C5 Fe2 Fe3 104.35(15) . .
Cu2 Fe2 Fe3 125.80(3) . .
Te1 Fe2 Fe3 58.11(2) . .
C6 Fe2 Fe1 101.51(17) . .
C4 Fe2 Fe1 92.43(19) . .
C5 Fe2 Fe1 153.57(16) . .
Cu2 Fe2 Fe1 99.81(3) . .
Te1 Fe2 Fe1 58.29(2) . .
Fe3 Fe2 Fe1 60.19(3) . .
C7 Fe3 C9 96.4(3) . .
C7 Fe3 C8 101.8(3) . .
C9 Fe3 C8 96.3(3) . .
C7 Fe3 Te1 105.17(17) . .
C9 Fe3 Te1 94.50(19) . .
C8 Fe3 Te1 149.6(2) . .
C7 Fe3 Fe2 90.22(16) . .
C9 Fe3 Fe2 153.6(2) . .
C8 Fe3 Fe2 107.38(17) . .
Te1 Fe3 Fe2 59.09(2) . .
C7 Fe3 Fe1 150.62(16) . .
C9 Fe3 Fe1 108.6(2) . .
C8 Fe3 Fe1 90.8(2) . .
Te1 Fe3 Fe1 58.72(2) . .
Fe2 Fe3 Fe1 60.57(2) . .
Fe1 Cu1 Fe1 180.0 2_675 .
Fe1 Cu1 Te1 121.339(16) 2_675 .
Fe1 Cu1 Te1 58.661(16) . .
Fe1 Cu1 Te1 58.662(16) 2_675 2_675
Fe1 Cu1 Te1 121.339(16) . 2_675
Te1 Cu1 Te1 180.000(12) . 2_675
Fe2 Cu2 Fe2 180.0 . 2_575
Fe2 Cu2 C4 137.69(12) . 2_575
Fe2 Cu2 C4 42.31(12) 2_575 2_575
Fe2 Cu2 C4 42.31(12) . .
Fe2 Cu2 C4 137.69(12) 2_575 .
C4 Cu2 C4 180.000(1) 2_575 .
Fe2 Cu2 C5 42.40(13) . .
Fe2 Cu2 C5 137.60(13) 2_575 .
C4 Cu2 C5 110.02(17) 2_575 .
C4 Cu2 C5 69.98(17) . .
Fe2 Cu2 C5 137.60(13) . 2_575
Fe2 Cu2 C5 42.40(13) 2_575 2_575
C4 Cu2 C5 69.98(17) 2_575 2_575
C4 Cu2 C5 110.02(17) . 2_575
C5 Cu2 C5 180.0(3) . 2_575
Fe2 Cu2 Te1 57.102(16) . .
Fe2 Cu2 Te1 122.898(16) 2_575 .
C4 Cu2 Te1 88.57(12) 2_575 .
C4 Cu2 Te1 91.43(12) . .
C5 Cu2 Te1 74.86(11) . .
C5 Cu2 Te1 105.14(11) 2_575 .
Fe2 Cu2 Te1 122.898(16) . 2_575
Fe2 Cu2 Te1 57.102(16) 2_575 2_575
C4 Cu2 Te1 91.43(12) 2_575 2_575
C4 Cu2 Te1 88.57(12) . 2_575
C5 Cu2 Te1 105.14(11) . 2_575
C5 Cu2 Te1 74.86(11) 2_575 2_575
Te1 Cu2 Te1 180.0 . 2_575
C14 N1 C10 106.3(4) . .
C14 N1 C16 110.3(5) . .
C10 N1 C16 111.5(5) . .
C14 N1 C12 111.4(5) . .
C10 N1 C12 111.1(4) . .
C16 N1 C12 106.4(4) . .
Fe3 Te1 Fe1 63.50(2) . .
Fe3 Te1 Fe2 62.81(2) . .
Fe1 Te1 Fe2 63.40(2) . .
Fe3 Te1 Cu1 103.63(2) . .
Fe1 Te1 Cu1 57.405(16) . .
Fe2 Te1 Cu1 117.702(18) . .
Fe3 Te1 Cu2 116.562(19) . .
Fe1 Te1 Cu2 94.194(17) . .
Fe2 Te1 Cu2 54.412(15) . .
Cu1 Te1 Cu2 111.717(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.156(6) .
C1 Fe1 1.753(5) .
C2 O2 1.147(6) .
C2 Fe1 1.775(5) .
C3 O3 1.153(7) .
C3 Fe1 1.771(6) .
C4 O4 1.145(7) .
C4 Fe2 1.774(5) .
C4 Cu2 2.469(5) .
C5 O5 1.134(7) .
C5 Fe2 1.797(6) .
C5 Cu2 2.518(5) .
C6 O6 1.143(6) .
C6 Fe2 1.772(5) .
C7 O7 1.147(7) .
C7 Fe3 1.775(6) .
C8 O8 1.139(7) .
C8 Fe3 1.782(6) .
C9 O9 1.136(7) .
C9 Fe3 1.780(6) .
C10 C11 1.501(9) .
C10 N1 1.516(7) .
C12 C13 1.504(9) .
C12 N1 1.520(6) .
C14 C15 1.501(10) .
C14 N1 1.514(7) .
C16 C17 1.505(9) .
C16 N1 1.519(7) .
Fe1 Cu1 2.4923(6) .
Fe1 Te1 2.5266(7) .
Fe1 Fe3 2.6456(9) .
Fe1 Fe2 2.6556(9) .
Fe2 Cu2 2.4476(6) .
Fe2 Te1 2.5271(7) .
Fe2 Fe3 2.6200(8) .
Fe3 Te1 2.5009(7) .
Cu1 Fe1 2.4923(6) 2_675
Cu1 Te1 2.6572(3) .
Cu1 Te1 2.6572(3) 2_675
Cu2 Fe2 2.4476(6) 2_575
Cu2 C4 2.469(5) 2_575
Cu2 C5 2.518(5) 2_575
Cu2 Te1 2.8001(3) .
Cu2 Te1 2.8001(3) 2_575
