#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:14:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179564 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/33/4503395.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_4503395
loop_
_publ_author_name
'Gu, Zhi-Guo'
'Xu, Yi-Fan'
'Zhou, Xin-Hui'
'Zuo, Jing-Lin'
'You, Xiao-Zeng'
_publ_section_title
;
 Assembly of Iron(II)-Triazole Polymers from 1D Chains to 3D
 Interpenetrated Frameworks: Syntheses, Structures, and Magnetic
 Properties
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1306
_journal_paper_doi               10.1021/cg7010666
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C18 H28 Fe N14 O2 Se2'
_chemical_formula_weight         686.31
_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                114.725(3)
_cell_angle_beta                 90.979(3)
_cell_angle_gamma                96.368(4)
_cell_formula_units_Z            1
_cell_length_a                   7.6998(17)
_cell_length_b                   9.434(2)
_cell_length_c                   10.527(2)
_cell_measurement_reflns_used    2658
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.6
_cell_measurement_theta_min      2.8
_cell_volume                     688.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0586
_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       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3664
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    3.235
_exptl_absorpt_correction_T_max  0.5107
_exptl_absorpt_correction_T_min  0.4436
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS; Bruker(2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0371
_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/[σ²(Fo²)+(0.0587P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                2124
_reflns_number_total             2621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg7010666-file008.cif
_cod_data_source_block           061121am
_cod_original_cell_volume        688.5(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4503395
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
Fe1 Fe 0.5000 0.0000 0.5000 0.02961(16) Uani 1 2 d S
C1 C 0.3417(4) 0.2986(3) 0.4950(3) 0.0377(6) Uani 1 1 d .
C2 C 0.8122(4) 0.2692(3) 0.6604(3) 0.0416(7) Uani 1 1 d .
H2 H 0.7523 0.3440 0.6489 0.050 Uiso 1 1 calc R
C3 C 0.8873(4) 0.0604(4) 0.6504(4) 0.0487(8) Uani 1 1 d .
H3 H 0.8867 -0.0463 0.6270 0.058 Uiso 1 1 calc R
C4 C 0.3362(4) -0.0707(4) 0.7462(3) 0.0444(7) Uani 1 1 d .
H4 H 0.3109 -0.1778 0.6889 0.053 Uiso 1 1 calc R
C5 C 0.4159(4) 0.1705(4) 0.8219(3) 0.0428(7) Uani 1 1 d .
H5 H 0.4594 0.2679 0.8247 0.051 Uiso 1 1 calc R
C6 C 1.0690(4) 0.4533(4) 0.8118(3) 0.0504(8) Uani 1 1 d .
H6A H 1.0148 0.5344 0.7981 0.060 Uiso 1 1 calc R
H6B H 1.1846 0.4515 0.7765 0.060 Uiso 1 1 calc R
C7 C 1.0863(4) 0.4931(3) 0.9670(3) 0.0443(7) Uani 1 1 d .
H7A H 1.1414 0.4121 0.9802 0.053 Uiso 1 1 calc R
H7B H 1.1623 0.5919 1.0147 0.053 Uiso 1 1 calc R
C8 C 0.2290(4) -0.0758(4) 0.9679(4) 0.0570(9) Uani 1 1 d .
H8A H 0.2798 -0.0176 1.0633 0.068 Uiso 1 1 calc R
H8B H 0.2571 -0.1826 0.9345 0.068 Uiso 1 1 calc R
C9 C 0.0298(4) -0.0791(4) 0.9676(4) 0.0523(8) Uani 1 1 d .
H9A H -0.0197 -0.1329 0.8715 0.063 Uiso 1 1 calc R
H9B H -0.0158 -0.1397 1.0176 0.063 Uiso 1 1 calc R
N1 N 0.4279(3) 0.2209(3) 0.5201(3) 0.0443(6) Uani 1 1 d .
N2 N 0.7569(3) 0.1167(3) 0.6065(3) 0.0349(5) Uani 1 1 d .
N3 N 0.9636(3) 0.3005(3) 0.7322(3) 0.0391(6) Uani 1 1 d .
N4 N 1.0147(3) 0.1666(3) 0.7282(3) 0.0566(8) Uani 1 1 d .
N5 N 0.4065(3) 0.0356(3) 0.7045(3) 0.0376(5) Uani 1 1 d .
N6 N 0.3067(3) -0.0040(3) 0.8806(3) 0.0445(6) Uani 1 1 d .
N7 N 0.3585(3) 0.1533(3) 0.9324(3) 0.0478(6) Uani 1 1 d .
O1W O 0.4927(5) 0.4226(5) 0.1917(4) 0.1351(17) Uani 1 1 d .
H1WA H 0.5309 0.5324 0.2142 0.162 Uiso 1 1 d R
H1WB H 0.4534 0.3541 0.0950 0.162 Uiso 1 1 d R
Se1 Se 0.19512(5) 0.41183(4) 0.45579(4) 0.06153(17) 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
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
N1 Fe1 N1 180.0 . 2_656
N1 Fe1 N5 88.27(10) . 2_656
N1 Fe1 N5 91.73(10) 2_656 2_656
N1 Fe1 N5 91.73(10) . .
N1 Fe1 N5 88.27(10) 2_656 .
N5 Fe1 N5 180.000(1) 2_656 .
N1 Fe1 N2 89.66(9) . 2_656
N1 Fe1 N2 90.34(9) 2_656 2_656
N5 Fe1 N2 88.01(9) 2_656 2_656
N5 Fe1 N2 91.99(9) . 2_656
N1 Fe1 N2 90.34(9) . .
N1 Fe1 N2 89.66(9) 2_656 .
N5 Fe1 N2 91.99(9) 2_656 .
N5 Fe1 N2 88.01(9) . .
N2 Fe1 N2 180.0 2_656 .
N1 C1 Se1 176.4(3) . .
N3 C2 N2 110.5(3) . .
N3 C2 H2 124.8 . .
N2 C2 H2 124.8 . .
N4 C3 N2 115.0(3) . .
N4 C3 H3 122.5 . .
N2 C3 H3 122.5 . .
N6 C4 N5 110.7(3) . .
N6 C4 H4 124.7 . .
N5 C4 H4 124.7 . .
N7 C5 N5 114.5(3) . .
N7 C5 H5 122.7 . .
N5 C5 H5 122.7 . .
N3 C6 C7 111.7(3) . .
N3 C6 H6A 109.3 . .
C7 C6 H6A 109.3 . .
N3 C6 H6B 109.3 . .
C7 C6 H6B 109.3 . .
H6A C6 H6B 107.9 . .
C7 C7 C6 113.2(3) 2_767 .
C7 C7 H7A 108.9 2_767 .
C6 C7 H7A 108.9 . .
C7 C7 H7B 108.9 2_767 .
C6 C7 H7B 108.9 . .
H7A C7 H7B 107.8 . .
N6 C8 C9 112.6(3) . .
N6 C8 H8A 109.1 . .
C9 C8 H8A 109.1 . .
N6 C8 H8B 109.1 . .
C9 C8 H8B 109.1 . .
H8A C8 H8B 107.8 . .
C9 C9 C8 114.3(4) 2_557 .
C9 C9 H9A 108.7 2_557 .
C8 C9 H9A 108.7 . .
C9 C9 H9B 108.7 2_557 .
C8 C9 H9B 108.7 . .
H9A C9 H9B 107.6 . .
C1 N1 Fe1 154.0(2) . .
C2 N2 C3 102.2(2) . .
C2 N2 Fe1 126.76(19) . .
C3 N2 Fe1 130.51(18) . .
C2 N3 N4 110.0(2) . .
C2 N3 C6 128.8(3) . .
N4 N3 C6 121.2(3) . .
C3 N4 N3 102.3(2) . .
C4 N5 C5 102.7(3) . .
C4 N5 Fe1 128.7(2) . .
C5 N5 Fe1 128.5(2) . .
C4 N6 N7 109.4(2) . .
C4 N6 C8 129.1(3) . .
N7 N6 C8 121.5(3) . .
C5 N7 N6 102.7(3) . .
H1WA O1W H1WB 117.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.142(2) .
Fe1 N1 2.142(2) 2_656
Fe1 N5 2.183(2) 2_656
Fe1 N5 2.183(2) .
Fe1 N2 2.189(2) 2_656
Fe1 N2 2.189(2) .
C1 N1 1.145(4) .
C1 Se1 1.790(3) .
C2 N3 1.313(4) .
C2 N2 1.321(3) .
C2 H2 0.9300 .
C3 N4 1.306(4) .
C3 N2 1.346(3) .
C3 H3 0.9300 .
C4 N6 1.322(4) .
C4 N5 1.323(4) .
C4 H4 0.9300 .
C5 N7 1.317(4) .
C5 N5 1.346(4) .
C5 H5 0.9300 .
C6 N3 1.464(4) .
C6 C7 1.516(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C7 1.503(6) 2_767
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 N6 1.453(4) .
C8 C9 1.531(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C9 1.488(6) 2_557
C9 H9A 0.9700 .
C9 H9B 0.9700 .
N3 N4 1.349(4) .
N6 N7 1.357(4) .
O1W H1WA 0.9700 .
O1W H1WB 0.9700 .
