#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:12:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180416 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/85/7208537.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_7208537
loop_
_publ_author_name
'Yu, Fan'
'Li, Bao'
_publ_section_title
;
 Two novel high-dimensional iron(ii) coordination polymers modeled by
 semi-rigid tetrapyridines
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              6049
_journal_paper_doi               10.1039/c2ce25607j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C31 H46 Fe N8 O8 S2'
_chemical_formula_weight         778.71
_space_group_IT_number           66
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2c'
_symmetry_space_group_name_H-M   'C c c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-05-31 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9846(5)
_cell_length_b                   22.9562(11)
_cell_length_c                   24.0229(12)
_cell_measurement_reflns_used    2503
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      0.937
_cell_measurement_theta_min      0.856
_cell_volume                     4954.8(4)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Oxford Gemini S Ultra'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2503
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.9380
_exptl_absorpt_correction_T_min  0.8128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0459
_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)+(0.0842P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                1700
_reflns_number_total             2442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25607j.txt
_cod_data_source_block           compound1
_cod_database_code               7208537
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, 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
Fe1 Fe 0.2500 0.2500 0.5000 0.0301(2) Uani 1 4 d S
S1 S -0.17998(13) 0.37845(6) 0.5000 0.0688(4) Uani 1 2 d S
N1 N 0.1667(2) 0.19186(8) 0.43323(8) 0.0372(5) Uani 1 1 d .
N2 N 0.0443(3) 0.29504(12) 0.5000 0.0377(7) Uani 1 2 d S
C1 C 0.0228(3) 0.18072(11) 0.42660(10) 0.0449(6) Uani 1 1 d .
H1A H -0.0444 0.2009 0.4488 0.054 Uiso 1 1 calc R
C2 C -0.0331(3) 0.14138(13) 0.38916(10) 0.0479(7) Uani 1 1 d .
H2A H -0.1351 0.1348 0.3866 0.057 Uiso 1 1 calc R
C3 C 0.0652(3) 0.11158(11) 0.35515(8) 0.0373(6) Uani 1 1 d .
C4 C 0.2151(3) 0.12291(12) 0.36025(10) 0.0446(6) Uani 1 1 d .
H4A H 0.2845 0.1038 0.3380 0.054 Uiso 1 1 calc R
C5 C 0.2588(3) 0.16321(12) 0.39914(11) 0.0478(6) Uani 1 1 d .
H5A H 0.3600 0.1712 0.4020 0.057 Uiso 1 1 calc R
C6 C 0.1012(2) 0.03800(10) 0.28605(8) 0.0325(5) Uani 1 1 d .
H6A H 0.1645 0.0140 0.3093 0.039 Uiso 1 1 calc R
H6B H 0.1636 0.0625 0.2629 0.039 Uiso 1 1 calc R
C7 C 0.0000 0.0000 0.2500 0.0291(9) Uani 1 4 d S
C8 C -0.0487(4) 0.32923(15) 0.5000 0.0359(8) Uani 1 2 d S
O1 O 0.00390(19) 0.07281(8) 0.31961(6) 0.0432(4) Uani 1 1 d .
O1W O 0.3929(4) -0.04370(19) 0.38803(13) 0.1273(12) Uani 1 1 d .
C9 C 0.1464(5) 0.0096(2) 0.43822(19) 0.1015(14) Uani 1 1 d .
N3 N 0.1939(9) 0.0400(3) 0.5000 0.161(3) Uani 1 2 d S
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N2 Fe1 N2 180.000(1) . 13_556
N2 Fe1 N1 90.04(7) . 13_556
N2 Fe1 N1 89.96(8) 13_556 13_556
N2 Fe1 N1 89.96(8) . .
N2 Fe1 N1 90.04(7) 13_556 .
N1 Fe1 N1 180.00(8) 13_556 .
N2 Fe1 N1 90.04(7) . 6
N2 Fe1 N1 89.96(8) 13_556 6
N1 Fe1 N1 92.70(10) 13_556 6
N1 Fe1 N1 87.30(10) . 6
N2 Fe1 N1 89.96(8) . 10_556
N2 Fe1 N1 90.04(7) 13_556 10_556
N1 Fe1 N1 87.30(10) 13_556 10_556
N1 Fe1 N1 92.70(10) . 10_556
N1 Fe1 N1 180.00(8) 6 10_556
C1 N1 C5 115.7(2) . .
C1 N1 Fe1 122.12(15) . .
C5 N1 Fe1 122.03(17) . .
C8 N2 Fe1 166.0(3) . .
N1 C1 C2 124.3(2) . .
N1 C1 H1A 117.9 . .
C2 C1 H1A 117.9 . .
C1 C2 C3 118.6(2) . .
C1 C2 H2A 120.7 . .
C3 C2 H2A 120.7 . .
O1 C3 C4 125.4(2) . .
O1 C3 C2 116.0(2) . .
C4 C3 C2 118.6(2) . .
C5 C4 C3 117.9(2) . .
C5 C4 H4A 121.1 . .
C3 C4 H4A 121.1 . .
N1 C5 C4 124.9(2) . .
N1 C5 H5A 117.6 . .
C4 C5 H5A 117.6 . .
O1 C6 C7 105.92(15) . .
O1 C6 H6A 110.6 . .
C7 C6 H6A 110.6 . .
O1 C6 H6B 110.6 . .
C7 C6 H6B 110.6 . .
H6A C6 H6B 108.7 . .
C6 C7 C6 110.43(18) . 3
C6 C7 C6 110.98(16) . 2
C6 C7 C6 107.03(16) 3 2
C6 C7 C6 107.03(16) . 4
C6 C7 C6 110.98(16) 3 4
C6 C7 C6 110.43(18) 2 4
N2 C8 S1 179.5(3) . .
C3 O1 C6 118.32(18) . .
C9 N3 C9 122.3(6) . 10_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 2.118(3) .
Fe1 N2 2.118(3) 13_556
Fe1 N1 2.2168(19) 13_556
Fe1 N1 2.2168(19) .
Fe1 N1 2.2168(19) 6
Fe1 N1 2.2168(19) 10_556
S1 C8 1.634(4) .
N1 C1 1.328(3) .
N1 C5 1.337(3) .
N2 C8 1.146(4) .
C1 C2 1.370(3) .
C1 H1A 0.9300 .
C2 C3 1.384(3) .
C2 H2A 0.9300 .
C3 O1 1.351(3) .
C3 C4 1.377(3) .
C4 C5 1.372(3) .
C4 H4A 0.9300 .
C5 H5A 0.9300 .
C6 O1 1.433(3) .
C6 C7 1.529(2) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C6 1.529(2) 3
C7 C6 1.529(2) 2
C7 C6 1.529(2) 4
C9 N3 1.694(6) .
N3 C9 1.694(6) 10_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 Fe1 N1 C1 -26.9(2) . .
N2 Fe1 N1 C1 153.1(2) 13_556 .
N1 Fe1 N1 C1 164(2) 13_556 .
N1 Fe1 N1 C1 -116.9(2) 6 .
N1 Fe1 N1 C1 63.1(2) 10_556 .
N2 Fe1 N1 C5 157.0(2) . .
N2 Fe1 N1 C5 -23.0(2) 13_556 .
N1 Fe1 N1 C5 -12(2) 13_556 .
N1 Fe1 N1 C5 66.99(19) 6 .
N1 Fe1 N1 C5 -113.01(19) 10_556 .
N2 Fe1 N2 C8 0.0 13_556 .
N1 Fe1 N2 C8 46.35(5) 13_556 .
N1 Fe1 N2 C8 -133.65(5) . .
N1 Fe1 N2 C8 -46.35(5) 6 .
N1 Fe1 N2 C8 133.65(5) 10_556 .
C5 N1 C1 C2 2.1(4) . .
Fe1 N1 C1 C2 -174.2(2) . .
N1 C1 C2 C3 -1.0(4) . .
C1 C2 C3 O1 179.1(2) . .
C1 C2 C3 C4 -0.3(4) . .
O1 C3 C4 C5 -179.1(2) . .
C2 C3 C4 C5 0.2(4) . .
C1 N1 C5 C4 -2.2(4) . .
Fe1 N1 C5 C4 174.1(2) . .
C3 C4 C5 N1 1.1(4) . .
O1 C6 C7 C6 59.46(13) . 3
O1 C6 C7 C6 -59.07(12) . 2
O1 C6 C7 C6 -179.6(2) . 4
Fe1 N2 C8 S1 0.0 . .
C4 C3 O1 C6 3.4(3) . .
C2 C3 O1 C6 -175.9(2) . .
C7 C6 O1 C3 -178.89(16) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.124 0.201 0.250 765.4 16.0
2 -0.124 0.201 0.750 765.4 17.1
3 0.000 0.500 0.000 8.3 -1.3
4 0.000 0.500 0.500 8.3 -1.3
5 0.500 0.000 0.000 8.3 -1.3
6 0.500 0.000 0.500 8.3 -1.3
