#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:32:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179667 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/20/4512068.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_4512068
loop_
_publ_author_name
'Wu, Xue-Ru'
'Yang, X\"u'
'Wei, Rong-Jia'
'Li, Jia'
'Zheng, Lan-Sun'
'Tao, Jun'
_publ_section_title
;
 Solvent-Mediated Isomerization of FeIIComplexes from a 3D 65·8
 Framework to a 2D 44Rhombus-Grid Network
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4891
_journal_paper_doi               10.1021/cg5011506
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C34 H24 Fe N6 S2'
_chemical_formula_weight         636.56
_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                99.140(4)
_cell_angle_beta                 104.351(5)
_cell_angle_gamma                104.366(5)
_cell_formula_units_Z            1
_cell_length_a                   7.7312(4)
_cell_length_b                   9.0974(4)
_cell_length_c                   11.4447(6)
_cell_measurement_reflns_used    2791
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2160
_cell_measurement_theta_min      3.8620
_cell_volume                     734.33(7)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       '\w scans'
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4921
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.9662
_exptl_absorpt_correction_T_min  0.9341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0398
_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/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                2484
_reflns_number_total             2883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5011506_si_002.cif
_cod_data_source_block           complex_3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4512068
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 1.0000 0.5000 0.0000 0.01184(18) Uani 1 2 d S
S1 S 1.48743(9) 0.96499(7) 0.24716(7) 0.0283(2) Uani 1 1 d .
N1 N 1.0662(3) 0.3751(2) 0.14953(18) 0.0150(4) Uani 1 1 d .
N2 N 0.7539(3) 0.5138(2) 0.07391(18) 0.0150(4) Uani 1 1 d .
N3 N 1.1680(3) 0.7110(2) 0.12485(18) 0.0165(4) Uani 1 1 d .
C1 C 0.9059(3) 0.1103(3) 0.4894(2) 0.0171(5) Uani 1 1 d .
H1 H 0.8425 0.1845 0.4826 0.021 Uiso 1 1 calc R
C2 C 0.5307(3) 0.3712(3) 0.4363(2) 0.0144(5) Uani 1 1 d .
H2 H 0.5506 0.2840 0.3938 0.017 Uiso 1 1 calc R
C3 C 1.0218(3) 0.0942(3) 0.4152(2) 0.0146(5) Uani 1 1 d .
C4 C 0.4890(3) 0.3677(3) 0.5474(2) 0.0147(5) Uani 1 1 d .
H4 H 0.4825 0.2788 0.5786 0.018 Uiso 1 1 calc R
C5 C 1.3012(3) 0.8173(3) 0.1765(2) 0.0154(5) Uani 1 1 d .
C6 C 0.5431(3) 0.5032(3) 0.3876(2) 0.0142(5) Uani 1 1 d .
C7 C 0.6457(3) 0.3805(3) 0.0872(2) 0.0160(5) Uani 1 1 d .
H7 H 0.6230 0.2886 0.0291 0.019 Uiso 1 1 calc R
C8 C 1.0424(3) 0.1918(3) 0.3255(2) 0.0148(5) Uani 1 1 d .
C9 C 0.5986(3) 0.5082(3) 0.2726(2) 0.0134(5) Uani 1 1 d .
C10 C 0.8836(3) 0.0179(3) 0.5728(2) 0.0172(5) Uani 1 1 d .
H10 H 0.8055 0.0304 0.6212 0.021 Uiso 1 1 calc R
C11 C 1.0469(3) 0.3476(3) 0.3514(2) 0.0155(5) Uani 1 1 d .
H11 H 1.0404 0.3936 0.4282 0.019 Uiso 1 1 calc R
C12 C 0.6974(3) 0.6484(3) 0.2531(2) 0.0153(5) Uani 1 1 d .
H12 H 0.7143 0.7429 0.3062 0.018 Uiso 1 1 calc R
C13 C 1.0580(3) 0.1328(3) 0.2085(2) 0.0179(5) Uani 1 1 d .
H13 H 1.0619 0.0309 0.1874 0.022 Uiso 1 1 calc R
C14 C 1.0674(4) 0.2260(3) 0.1257(2) 0.0181(5) Uani 1 1 d .
H14 H 1.0750 0.1834 0.0484 0.022 Uiso 1 1 calc R
C15 C 1.0609(3) 0.4342(3) 0.2637(2) 0.0169(5) Uani 1 1 d .
H15 H 1.0669 0.5388 0.2846 0.020 Uiso 1 1 calc R
C16 C 0.7700(3) 0.6451(3) 0.1539(2) 0.0161(5) Uani 1 1 d .
H16 H 0.8338 0.7398 0.1419 0.019 Uiso 1 1 calc R
C17 C 0.5665(3) 0.3732(3) 0.1830(2) 0.0168(5) Uani 1 1 d .
H17 H 0.4919 0.2782 0.1876 0.020 Uiso 1 1 calc R
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0148(3) 0.0121(3) 0.0094(3) 0.00402(19) 0.0058(2) 0.00223(19)
S1 0.0215(4) 0.0148(4) 0.0399(5) -0.0025(3) 0.0044(3) 0.0009(3)
N1 0.0179(10) 0.0169(10) 0.0124(10) 0.0072(8) 0.0074(8) 0.0041(8)
N2 0.0173(11) 0.0197(10) 0.0114(10) 0.0065(8) 0.0072(8) 0.0068(8)
N3 0.0194(11) 0.0164(10) 0.0137(10) 0.0033(8) 0.0075(9) 0.0029(8)
C1 0.0171(12) 0.0196(12) 0.0148(12) 0.0065(9) 0.0031(10) 0.0059(9)
C2 0.0160(12) 0.0139(11) 0.0145(12) 0.0010(9) 0.0072(10) 0.0052(9)
C3 0.0165(12) 0.0160(11) 0.0099(11) 0.0050(9) 0.0029(10) 0.0020(9)
C4 0.0161(12) 0.0154(11) 0.0139(12) 0.0053(9) 0.0076(10) 0.0031(9)
C5 0.0222(13) 0.0175(12) 0.0134(12) 0.0066(9) 0.0098(10) 0.0117(10)
C6 0.0131(11) 0.0167(11) 0.0135(11) 0.0038(9) 0.0067(9) 0.0026(8)
C7 0.0158(12) 0.0180(11) 0.0127(11) 0.0008(9) 0.0061(10) 0.0022(9)
C8 0.0140(12) 0.0185(11) 0.0119(11) 0.0062(9) 0.0034(10) 0.0038(9)
C9 0.0110(11) 0.0191(11) 0.0135(11) 0.0067(9) 0.0064(9) 0.0058(8)
C10 0.0180(13) 0.0224(12) 0.0129(12) 0.0063(9) 0.0073(10) 0.0051(9)
C11 0.0184(12) 0.0193(12) 0.0102(11) 0.0053(9) 0.0047(10) 0.0065(9)
C12 0.0181(12) 0.0148(11) 0.0147(12) 0.0021(9) 0.0074(10) 0.0062(9)
C13 0.0238(13) 0.0168(12) 0.0155(12) 0.0051(9) 0.0086(11) 0.0067(9)
C14 0.0227(13) 0.0206(12) 0.0141(12) 0.0056(9) 0.0085(10) 0.0081(9)
C15 0.0177(12) 0.0183(12) 0.0147(12) 0.0046(9) 0.0039(10) 0.0060(9)
C16 0.0199(13) 0.0164(12) 0.0173(12) 0.0093(9) 0.0100(10) 0.0068(9)
C17 0.0166(12) 0.0162(11) 0.0170(12) 0.0033(9) 0.0088(10) 0.0007(9)
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'
S S 0.1246 0.1234 '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
N3 Fe1 N3 180.0 . 2_765
N3 Fe1 N1 90.67(7) . 2_765
N3 Fe1 N1 89.33(7) 2_765 2_765
N3 Fe1 N1 89.33(7) . .
N3 Fe1 N1 90.67(7) 2_765 .
N1 Fe1 N1 180.00(7) 2_765 .
N3 Fe1 N2 90.49(7) . .
N3 Fe1 N2 89.51(7) 2_765 .
N1 Fe1 N2 96.74(7) 2_765 .
N1 Fe1 N2 83.26(7) . .
N3 Fe1 N2 89.51(7) . 2_765
N3 Fe1 N2 90.49(7) 2_765 2_765
N1 Fe1 N2 83.26(7) 2_765 2_765
N1 Fe1 N2 96.74(7) . 2_765
N2 Fe1 N2 180.0 . 2_765
C14 N1 C15 116.4(2) . .
C14 N1 Fe1 122.44(15) . .
C15 N1 Fe1 119.28(15) . .
C16 N2 C7 116.10(19) . .
C16 N2 Fe1 118.69(15) . .
C7 N2 Fe1 117.65(15) . .
C5 N3 Fe1 158.71(17) . .
C10 C1 C3 121.3(2) . .
C4 C2 C6 121.1(2) . .
C1 C3 C10 118.4(2) . 2_756
C1 C3 C8 120.7(2) . .
C10 C3 C8 120.8(2) 2_756 .
C2 C4 C6 120.5(2) . 2_666
N3 C5 S1 179.4(2) . .
C2 C6 C4 118.4(2) . 2_666
C2 C6 C9 120.3(2) . .
C4 C6 C9 121.2(2) 2_666 .
N2 C7 C17 123.4(2) . .
C11 C8 C13 116.1(2) . .
C11 C8 C3 121.9(2) . .
C13 C8 C3 121.9(2) . .
C17 C9 C12 116.6(2) . .
C17 C9 C6 122.1(2) . .
C12 C9 C6 121.2(2) . .
C1 C10 C3 120.3(2) . 2_756
C15 C11 C8 120.3(2) . .
C16 C12 C9 119.3(2) . .
C14 C13 C8 119.8(2) . .
N1 C14 C13 123.9(2) . .
N1 C15 C11 123.4(2) . .
N2 C16 C12 124.1(2) . .
C7 C17 C9 120.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N3 2.0940(18) .
Fe1 N3 2.0940(18) 2_765
Fe1 N1 2.226(2) 2_765
Fe1 N1 2.226(2) .
Fe1 N2 2.2878(18) .
Fe1 N2 2.2878(18) 2_765
S1 C5 1.628(2) .
N1 C14 1.343(3) .
N1 C15 1.347(3) .
N2 C16 1.343(3) .
N2 C7 1.346(3) .
N3 C5 1.169(3) .
C1 C10 1.382(3) .
C1 C3 1.396(3) .
C2 C4 1.390(3) .
C2 C6 1.395(3) .
C3 C10 1.399(3) 2_756
C3 C8 1.473(3) .
C4 C6 1.398(3) 2_666
C6 C4 1.398(3) 2_666
C6 C9 1.485(3) .
C7 C17 1.385(3) .
C8 C11 1.391(3) .
C8 C13 1.407(3) .
C9 C17 1.394(3) .
C9 C12 1.397(3) .
C10 C3 1.399(3) 2_756
C11 C15 1.379(3) .
C12 C16 1.385(3) .
C13 C14 1.372(3) .