#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:14:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179564 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/33/4503390.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_4503390
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            'C21 H30 B2 F8 Fe N18'
_chemical_formula_weight         764.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   10.9716(15)
_cell_length_b                   10.9716(15)
_cell_length_c                   15.291(3)
_cell_measurement_reflns_used    2945
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.5
_cell_volume                     1594.1(4)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0690
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8887
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.8617
_exptl_absorpt_correction_T_min  0.8303
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS; Bruker(2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1285
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0482
_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)+(0.0749P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                923
_reflns_number_total             1285
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg7010666-file003.cif
_cod_data_source_block           061111am
_cod_original_sg_symbol_H-M      P-3c1
_cod_database_code               4503390
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.0000 1.0000 0.5000 0.0309(2) Uani 1 6 d S . .
C1 C 0.7691(3) 0.9197(3) 0.64899(16) 0.0545(7) Uani 1 1 d . A .
H1 H 0.8106 1.0146 0.6632 0.065 Uiso 1 1 calc R . .
C2 C 0.7273(2) 0.7363(2) 0.58604(15) 0.0464(6) Uani 1 1 d . . .
H2 H 0.7290 0.6709 0.5481 0.056 Uiso 1 1 calc R . .
C3 C 0.5157(3) 0.5672(3) 0.67264(19) 0.0666(9) Uani 1 1 d . . .
H3A H 0.4450 0.5815 0.6997 0.080 Uiso 0.50 1 d PR A .
H3B H 0.4768 0.5156 0.6195 0.080 Uiso 0.50 1 d PR . .
H3C H 0.5345 0.4946 0.6540 0.080 Uiso 0.50 1 d PR . .
H3D H 0.4351 0.5555 0.6409 0.080 Uiso 0.50 1 d PR . .
C4 C 0.5479(5) 0.4816(5) 0.7309(3) 0.0542(13) Uani 0.50 1 d P A -1
H4A H 0.6334 0.4861 0.7097 0.065 Uiso 0.50 1 calc PR A -1
H4B H 0.4729 0.3847 0.7249 0.065 Uiso 0.50 1 calc PR A -1
N1 N 0.81525(19) 0.87316(19) 0.58267(11) 0.0388(4) Uani 1 1 d . . .
N2 N 0.63733(19) 0.7051(2) 0.65024(13) 0.0474(5) Uani 1 1 d . A .
N3 N 0.6622(3) 0.8227(2) 0.69180(17) 0.0634(7) Uani 1 1 d . . .
B1 B 0.3333 0.6667 0.4704(3) 0.0690(16) Uani 0.404(13) 3 d SPD . 1
F1 F 0.3023(12) 0.7672(9) 0.4485(9) 0.151(5) Uani 0.404(13) 1 d PD . 1
F2 F 0.3333 0.6667 0.5587(3) 0.189(10) Uani 0.404(13) 3 d SPD . 1
B1' B 0.3333 0.6667 0.4704(3) 0.0690(16) Uani 0.596(13) 3 d SPD . 2
F3 F 0.3333 0.6667 0.3821(3) 0.198(7) Uani 0.596(13) 3 d SPD . 2
F4 F 0.2466(8) 0.7117(11) 0.4995(5) 0.152(4) Uani 0.596(13) 1 d PD . 2
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
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 3_675 9_656
N1 Fe1 N1 89.83(6) 3_675 8_566
N1 Fe1 N1 90.17(7) 9_656 8_566
N1 Fe1 N1 90.17(7) 3_675 .
N1 Fe1 N1 89.83(7) 9_656 .
N1 Fe1 N1 89.83(7) 8_566 .
N1 Fe1 N1 90.17(7) 3_675 2_765
N1 Fe1 N1 89.83(7) 9_656 2_765
N1 Fe1 N1 180.000(1) 8_566 2_765
N1 Fe1 N1 90.17(7) . 2_765
N1 Fe1 N1 89.83(7) 3_675 7_776
N1 Fe1 N1 90.17(7) 9_656 7_776
N1 Fe1 N1 90.17(7) 8_566 7_776
N1 Fe1 N1 180.0 . 7_776
N1 Fe1 N1 89.83(7) 2_765 7_776
N3 C1 N1 115.2(2) . .
N3 C1 H1 122.4 . .
N1 C1 H1 122.4 . .
N2 C2 N1 110.7(2) . .
N2 C2 H2 124.7 . .
N1 C2 H2 124.7 . .
C4 C3 N2 114.6(3) . .
C4 C3 C4 55.7(4) . 4_556
N2 C3 C4 113.9(3) . 4_556
C4 C3 H3A 108.6 . .
N2 C3 H3A 108.8 . .
C4 C3 H3A 55.8 4_556 .
C4 C3 H3B 108.5 . .
N2 C3 H3B 108.4 . .
C4 C3 H3B 137.6 4_556 .
H3A C3 H3B 107.6 . .
C4 C3 H3C 55.0 . .
N2 C3 H3C 108.9 . .
C4 C3 H3C 108.4 4_556 .
H3A C3 H3C 142.3 . .
H3B C3 H3C 58.5 . .
C4 C3 H3D 136.6 . .
N2 C3 H3D 108.7 . .
C4 C3 H3D 109.1 4_556 .
H3A C3 H3D 58.2 . .
H3B C3 H3D 51.9 . .
H3C C3 H3D 107.8 . .
C3 C4 C3 119.0(4) . 4_556
C3 C4 H3C 40.9 . .
C3 C4 H3C 159.4 4_556 .
C3 C4 H4A 107.6 . .
C3 C4 H4A 107.6 4_556 .
H3C C4 H4A 80.8 . .
C3 C4 H4B 107.6 . .
C3 C4 H4B 107.6 4_556 .
H3C C4 H4B 87.1 . .
H4A C4 H4B 107.0 . .
C2 N1 C1 101.7(2) . .
C2 N1 Fe1 131.44(16) . .
C1 N1 Fe1 126.69(17) . .
C2 N2 N3 109.9(2) . .
C2 N2 C3 128.3(2) . .
N3 N2 C3 121.6(2) . .
C1 N3 N2 102.5(2) . .
F1 B1 F1 114.0(5) . 2_665
F1 B1 F1 114.0(5) . 3_565
F1 B1 F1 114.0(5) 2_665 3_565
F1 B1 F2 104.4(6) . .
F1 B1 F2 104.4(6) 2_665 .
F1 B1 F2 104.4(6) 3_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.1960(17) 3_675
Fe1 N1 2.1960(17) 9_656
Fe1 N1 2.1960(17) 8_566
Fe1 N1 2.1960(17) .
Fe1 N1 2.1960(17) 2_765
Fe1 N1 2.1960(18) 7_776
C1 N3 1.300(3) .
C1 N1 1.344(3) .
C1 H1 0.9300 .
C2 N2 1.311(3) .
C2 N1 1.319(3) .
C2 H2 0.9300 .
C3 C4 1.460(6) .
C3 N2 1.473(3) .
C3 C4 1.510(6) 4_556
C3 H3A 0.9600 .
C3 H3B 0.9601 .
C3 H3C 0.9600 .
C3 H3D 0.9601 .
C4 C3 1.510(6) 4_556
C4 H3C 1.2024 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
N2 N3 1.338(3) .
B1 F1 1.3491(10) .
B1 F1 1.3491(11) 2_665
B1 F1 1.3491(11) 3_565
B1 F2 1.3502(11) .
