#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:18:08 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178644 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/55/4075500.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_4075500
loop_
_publ_author_name
'Gao, Ye'
'Twamley, Brendan'
'Shreeve, Jean'ne M.'
_publ_section_title
;
 Supramolecular Networks Using Ferrocenyl Ditriazole and Diimidazole
 Bridges
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3364
_journal_paper_doi               10.1021/om060327u
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C32 H32 Cd Cl2 Fe2 N12'
_chemical_formula_sum            'C32 H32 Cd Cl2 Fe2 N12'
_chemical_formula_weight         879.70
_chemical_name_common            'Fec-CH2-triazole-CdCl2)n polymer'
_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                98.342(1)
_cell_angle_beta                 92.997(1)
_cell_angle_gamma                112.781(1)
_cell_formula_units_Z            1
_cell_length_a                   7.0577(3)
_cell_length_b                   8.5381(4)
_cell_length_c                   15.1071(6)
_cell_measurement_reflns_used    7780
_cell_measurement_temperature    86(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.63
_cell_volume                     824.56(6)
_computing_cell_refinement       'Bruker SAINT+ v. 6.45'
_computing_data_collection       'Bruker SMART v. 5.626'
_computing_data_reduction        'Bruker SAINT+ v. 6.45'
_computing_molecular_graphics    'XP, Bruker SHELXTL v. 6.12'
_computing_publication_material  'XCIF, Bruker SHELXTL v. 6.12'
_computing_structure_refinement  'XL, Bruker SHELXTL v. 6.12'
_computing_structure_solution    'XS, Bruker SHELXTL v. 6.12'
_diffrn_ambient_temperature      86(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12320
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.715
_exptl_absorpt_correction_T_max  0.9041
_exptl_absorpt_correction_T_min  0.7147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2001'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             442
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0290
_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)+(0.0317P)²+0.5802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                3442
_reflns_number_total             3769
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om060327usi20060417_023348.cif
_cod_data_source_block           bt698_compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4075500
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
Cl1 Cl 1.36121(8) 0.19445(7) 0.45834(4) 0.01412(12) Uani 1 1 d .
C1 C 0.8036(4) 0.5183(3) 0.85357(16) 0.0148(5) Uani 1 1 d .
H1 H 0.7332 0.4001 0.8578 0.018 Uiso 1 1 calc R
C2 C 0.9207(4) 0.6544(3) 0.92580(16) 0.0177(5) Uani 1 1 d .
H2 H 0.9428 0.6430 0.9867 0.021 Uiso 1 1 calc R
C3 C 0.9991(4) 0.8110(3) 0.89110(16) 0.0174(5) Uani 1 1 d .
H3 H 1.0816 0.9224 0.9247 0.021 Uiso 1 1 calc R
C4 C 0.9320(4) 0.7709(3) 0.79758(16) 0.0142(5) Uani 1 1 d .
H4 H 0.9631 0.8511 0.7575 0.017 Uiso 1 1 calc R
C5 C 0.8102(3) 0.5901(3) 0.77354(15) 0.0121(4) Uani 1 1 d .
C6 C 0.7112(4) 0.4983(3) 0.68036(16) 0.0135(5) Uani 1 1 d .
H6A H 0.5759 0.4046 0.6837 0.016 Uiso 1 1 calc R
H6B H 0.6860 0.5803 0.6462 0.016 Uiso 1 1 calc R
C9 C 1.1020(4) 0.4146(3) 0.57488(15) 0.0122(4) Uani 1 1 d .
H9 H 1.2358 0.4467 0.5557 0.015 Uiso 1 1 calc R
C11 C 0.7974(4) 0.2615(3) 0.59554(15) 0.0129(4) Uani 1 1 d .
H11 H 0.6689 0.1677 0.5958 0.015 Uiso 1 1 calc R
C12 C 0.3916(4) 0.6541(3) 0.81205(17) 0.0155(5) Uani 1 1 d .
H12 H 0.3279 0.5900 0.7539 0.019 Uiso 1 1 calc R
C13 C 0.3816(4) 0.5861(3) 0.89355(18) 0.0189(5) Uani 1 1 d .
H13 H 0.3104 0.4687 0.8990 0.023 Uiso 1 1 calc R
C14 C 0.4963(4) 0.7245(4) 0.96476(17) 0.0206(5) Uani 1 1 d .
H14 H 0.5155 0.7159 1.0263 0.025 Uiso 1 1 calc R
C15 C 0.5775(4) 0.8783(3) 0.92829(16) 0.0172(5) Uani 1 1 d .
H15 H 0.6597 0.9904 0.9612 0.021 Uiso 1 1 calc R
C16 C 0.5141(4) 0.8350(3) 0.83349(15) 0.0132(5) Uani 1 1 d .
C17 C 0.5782(4) 0.9570(3) 0.76825(16) 0.0149(5) Uani 1 1 d .
H17A H 0.6969 1.0631 0.7981 0.018 Uiso 1 1 calc R
H17B H 0.6262 0.9030 0.7166 0.018 Uiso 1 1 calc R
C20 C 0.2252(4) 1.1410(3) 0.72328(15) 0.0137(5) Uani 1 1 d .
H20 H 0.1613 1.2200 0.7362 0.016 Uiso 1 1 calc R
C22 C 0.2997(3) 0.9444(3) 0.65393(15) 0.0118(4) Uani 1 1 d .
H22 H 0.3049 0.8545 0.6103 0.014 Uiso 1 1 calc R
Fe1 Fe 0.68225(5) 0.70128(4) 0.86820(2) 0.01088(9) Uani 1 1 d .
Cd1 Cd 1.0000 0.0000 0.5000 0.00948(7) Uani 1 2 d S
N7 N 0.8429(3) 0.4247(2) 0.63260(13) 0.0112(4) Uani 1 1 d .
N8 N 1.0398(3) 0.5264(3) 0.61994(13) 0.0142(4) Uani 1 1 d .
N10 N 0.9580(3) 0.2490(2) 0.55824(13) 0.0124(4) Uani 1 1 d .
N18 N 0.4135(3) 1.0056(2) 0.73387(13) 0.0120(4) Uani 1 1 d .
N19 N 0.3666(3) 1.1329(2) 0.78080(13) 0.0150(4) Uani 1 1 d .
N21 N 0.1776(3) 1.0278(2) 0.64411(13) 0.0128(4) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Cd Cd -0.8075 1.2024 '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
C2 C1 C5 108.0(2) . .
C2 C1 Fe1 70.06(13) . .
C5 C1 Fe1 69.42(13) . .
C2 C1 H1 126.0 . .
C5 C1 H1 126.0 . .
Fe1 C1 H1 126.1 . .
C1 C2 C3 108.2(2) . .
C1 C2 Fe1 69.36(13) . .
C3 C2 Fe1 69.53(14) . .
C1 C2 H2 125.9 . .
C3 C2 H2 125.9 . .
Fe1 C2 H2 126.8 . .
C4 C3 C2 107.8(2) . .
C4 C3 Fe1 69.47(14) . .
C2 C3 Fe1 69.85(14) . .
C4 C3 H3 126.1 . .
C2 C3 H3 126.1 . .
Fe1 C3 H3 126.1 . .
C3 C4 C5 108.7(2) . .
C3 C4 Fe1 70.06(14) . .
C5 C4 Fe1 69.56(13) . .
C3 C4 H4 125.7 . .
C5 C4 H4 125.7 . .
Fe1 C4 H4 126.3 . .
C4 C5 C1 107.4(2) . .
C4 C5 C6 124.6(2) . .
C1 C5 C6 128.0(2) . .
C4 C5 Fe1 69.60(13) . .
C1 C5 Fe1 69.66(13) . .
C6 C5 Fe1 126.16(16) . .
N7 C6 C5 111.37(18) . .
N7 C6 H6A 109.4 . .
C5 C6 H6A 109.4 . .
N7 C6 H6B 109.4 . .
C5 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
N8 C9 N10 114.2(2) . .
N8 C9 H9 122.9 . .
N10 C9 H9 122.9 . .
N10 C11 N7 109.9(2) . .
N10 C11 H11 125.0 . .
N7 C11 H11 125.0 . .
C16 C12 C13 107.9(2) . .
C16 C12 Fe1 69.33(13) . .
C13 C12 Fe1 69.80(14) . .
C16 C12 H12 126.1 . .
C13 C12 H12 126.1 . .
Fe1 C12 H12 126.4 . .
C14 C13 C12 108.0(2) . .
C14 C13 Fe1 69.90(14) . .
C12 C13 Fe1 69.30(13) . .
C14 C13 H13 126.0 . .
C12 C13 H13 126.0 . .
Fe1 C13 H13 126.4 . .
C13 C14 C15 108.2(2) . .
C13 C14 Fe1 69.66(14) . .
C15 C14 Fe1 69.59(13) . .
C13 C14 H14 125.9 . .
C15 C14 H14 125.9 . .
Fe1 C14 H14 126.4 . .
C14 C15 C16 108.1(2) . .
C14 C15 Fe1 69.88(14) . .
C16 C15 Fe1 69.10(13) . .
C14 C15 H15 125.9 . .
C16 C15 H15 125.9 . .
Fe1 C15 H15 126.6 . .
C12 C16 C15 107.7(2) . .
C12 C16 C17 126.6(2) . .
C15 C16 C17 125.6(2) . .
C12 C16 Fe1 69.76(13) . .
C15 C16 Fe1 69.97(13) . .
C17 C16 Fe1 122.59(16) . .
N18 C17 C16 114.25(19) . .
N18 C17 H17A 108.7 . .
C16 C17 H17A 108.7 . .
N18 C17 H17B 108.7 . .
C16 C17 H17B 108.7 . .
H17A C17 H17B 107.6 . .
N19 C20 N21 114.9(2) . .
N19 C20 H20 122.5 . .
N21 C20 H20 122.5 . .
N21 C22 N18 109.9(2) . .
N21 C22 H22 125.1 . .
N18 C22 H22 125.1 . .
C16 Fe1 C5 121.00(9) . .
C16 Fe1 C4 106.15(9) . .
C5 Fe1 C4 40.84(9) . .
C16 Fe1 C12 40.90(9) . .
C5 Fe1 C12 106.50(10) . .
C4 Fe1 C12 122.33(10) . .
C16 Fe1 C1 157.80(10) . .
C5 Fe1 C1 40.92(9) . .
C4 Fe1 C1 68.47(9) . .
C12 Fe1 C1 122.42(10) . .
C16 Fe1 C13 68.79(10) . .
C5 Fe1 C13 123.30(10) . .
C4 Fe1 C13 159.36(11) . .
C12 Fe1 C13 40.90(10) . .
C1 Fe1 C13 108.23(10) . .
C16 Fe1 C15 40.93(9) . .
C5 Fe1 C15 157.46(10) . .
C4 Fe1 C15 121.83(10) . .
C12 Fe1 C15 68.58(10) . .
C1 Fe1 C15 160.21(10) . .
C13 Fe1 C15 68.27(10) . .
C16 Fe1 C3 122.26(10) . .
C5 Fe1 C3 68.65(9) . .
C4 Fe1 C3 40.46(9) . .
C12 Fe1 C3 158.50(10) . .
C1 Fe1 C3 68.50(10) . .
C13 Fe1 C3 159.11(10) . .
C15 Fe1 C3 107.42(10) . .
C16 Fe1 C14 68.67(9) . .
C5 Fe1 C14 160.08(11) . .
C4 Fe1 C14 158.19(11) . .
C12 Fe1 C14 68.49(10) . .
C1 Fe1 C14 124.24(10) . .
C13 Fe1 C14 40.45(11) . .
C15 Fe1 C14 40.53(10) . .
C3 Fe1 C14 123.09(11) . .
C16 Fe1 C2 159.33(11) . .
C5 Fe1 C2 68.52(9) . .
C4 Fe1 C2 68.11(10) . .
C12 Fe1 C2 158.99(10) . .
C1 Fe1 C2 40.57(10) . .
C13 Fe1 C2 123.53(10) . .
C15 Fe1 C2 123.85(10) . .
C3 Fe1 C2 40.62(10) . .
C14 Fe1 C2 108.84(10) . .
N10 Cd1 N10 180.0 . 2_756
N10 Cd1 N21 86.69(7) . 1_645
N10 Cd1 N21 93.31(7) 2_756 1_645
N10 Cd1 N21 93.31(7) . 2_666
N10 Cd1 N21 86.69(7) 2_756 2_666
N21 Cd1 N21 180.000(1) 1_645 2_666
N10 Cd1 Cl1 91.59(5) . 2_756
N10 Cd1 Cl1 88.41(5) 2_756 2_756
N21 Cd1 Cl1 93.92(5) 1_645 2_756
N21 Cd1 Cl1 86.08(5) 2_666 2_756
N10 Cd1 Cl1 88.41(5) . .
N10 Cd1 Cl1 91.59(5) 2_756 .
N21 Cd1 Cl1 86.08(5) 1_645 .
N21 Cd1 Cl1 93.92(5) 2_666 .
Cl1 Cd1 Cl1 180.0 2_756 .
C11 N7 N8 110.03(18) . .
C11 N7 C6 128.67(19) . .
N8 N7 C6 121.30(18) . .
C9 N8 N7 102.54(18) . .
C11 N10 C9 103.31(19) . .
C11 N10 Cd1 127.74(16) . .
C9 N10 Cd1 128.28(15) . .
C22 N18 N19 110.39(18) . .
C22 N18 C17 127.0(2) . .
N19 N18 C17 122.54(19) . .
C20 N19 N18 101.85(18) . .
C22 N21 C20 102.95(19) . .
C22 N21 Cd1 120.56(15) . 1_465
C20 N21 Cd1 134.90(15) . 1_465
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 Cd1 2.6162(5) .
C1 C2 1.421(3) .
C1 C5 1.428(3) .
C1 Fe1 2.044(2) .
C1 H1 0.9500 .
C2 C3 1.424(4) .
C2 Fe1 2.054(2) .
C2 H2 0.9500 .
C3 C4 1.415(3) .
C3 Fe1 2.049(2) .
C3 H3 0.9500 .
C4 C5 1.425(3) .
C4 Fe1 2.042(2) .
C4 H4 0.9500 .
C5 C6 1.496(3) .
C5 Fe1 2.041(2) .
C6 N7 1.473(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C9 N8 1.317(3) .
C9 N10 1.361(3) .
C9 H9 0.9500 .
C11 N10 1.325(3) .
C11 N7 1.329(3) .
C11 H11 0.9500 .
C12 C16 1.425(3) .
C12 C13 1.429(3) .
C12 Fe1 2.042(2) .
C12 H12 0.9500 .
C13 C14 1.417(4) .
C13 Fe1 2.048(2) .
C13 H13 0.9500 .
C14 C15 1.420(4) .
C14 Fe1 2.051(2) .
C14 H14 0.9500 .
C15 C16 1.428(3) .
C15 Fe1 2.047(2) .
C15 H15 0.9500 .
C16 C17 1.497(3) .
C16 Fe1 2.036(2) .
C17 N18 1.472(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C20 N19 1.318(3) .
C20 N21 1.360(3) .
C20 H20 0.9500 .
C22 N21 1.328(3) .
C22 N18 1.329(3) .
C22 H22 0.9500 .
Cd1 N10 2.3138(19) .
Cd1 N10 2.3138(19) 2_756
Cd1 N21 2.3876(19) 1_645
Cd1 N21 2.3876(19) 2_666
Cd1 Cl1 2.6162(5) 2_756
N7 N8 1.365(3) .
N18 N19 1.368(3) .
N21 Cd1 2.3876(19) 1_465
