#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:51:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180158 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/54/7105411.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_7105411
loop_
_publ_author_name
'Zhang, Li'
'Xu, Guan-Cheng'
'Xu, Hong-Bin'
'Zhang, Teng'
'Wang, Zhe-Ming'
'Yuan, Mei'
'Gao, Song'
_publ_section_title
;
 Abrupt spin transition around room temperature and light induced
 properties in FeII complexes with N4O2 coordination sphere
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              2554
_journal_paper_doi               10.1039/b925917a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C27 H24 Fe N6 O5'
_chemical_formula_sum            'C27 H24 Fe N6 O5'
_chemical_formula_weight         568.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 102.90(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.676(4)
_cell_length_b                   10.389(2)
_cell_length_c                   12.566(3)
_cell_measurement_reflns_used    20473
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     2631.1(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'NONIUS kappaCCD'
_diffrn_measurement_method       CCD
_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  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21612
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.49
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995, 1997)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2313
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0526P)²+0.3107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0894
_reflns_number_gt                1765
_reflns_number_total             2313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925917a.txt
_cod_data_source_block           CH3OH
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2631.1(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7105411
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 1.0000 1.00512(4) 0.2500 0.04060(18) Uani 1 2 d S . .
C1 C 1.09702(11) 1.2023(2) 0.3589(2) 0.0584(6) Uani 1 1 d . . .
H1 H 1.1228 1.1822 0.3093 0.070 Uiso 1 1 calc R . .
C2 C 1.11847(13) 1.2987(3) 0.4345(2) 0.0691(7) Uani 1 1 d . . .
H2 H 1.1581 1.3418 0.4359 0.083 Uiso 1 1 calc R . .
C3 C 1.08048(13) 1.3297(3) 0.5074(2) 0.0692(7) Uani 1 1 d . . .
H3 H 1.0935 1.3957 0.5577 0.083 Uiso 1 1 calc R . .
C4 C 1.02276(13) 1.2621(2) 0.5054(2) 0.0611(6) Uani 1 1 d . . .
H4 H 0.9970 1.2809 0.5553 0.073 Uiso 1 1 calc R . .
C5 C 1.00369(10) 1.1663(2) 0.42857(18) 0.0470(5) Uani 1 1 d . . .
C6 C 0.94511(10) 1.0871(2) 0.41769(19) 0.0486(5) Uani 1 1 d . . .
H6 H 0.9158 1.0932 0.4638 0.058 Uiso 1 1 calc R . .
C7 C 0.89032(9) 0.85406(19) 0.22521(17) 0.0422(5) Uani 1 1 d . . .
C8 C 0.84022(10) 0.7541(2) 0.18371(18) 0.0437(5) Uani 1 1 d . . .
C9 C 0.79528(11) 0.7115(2) 0.2435(2) 0.0571(6) Uani 1 1 d . . .
H9 H 0.7954 0.7488 0.3108 0.069 Uiso 1 1 calc R . .
C10 C 0.75059(11) 0.6147(2) 0.2043(2) 0.0582(6) Uani 1 1 d . . .
H10 H 0.7214 0.5865 0.2460 0.070 Uiso 1 1 calc R . .
C11 C 0.74890(10) 0.5591(2) 0.10346(19) 0.0483(5) Uani 1 1 d . . .
C12 C 0.79304(10) 0.6014(2) 0.04258(18) 0.0482(6) Uani 1 1 d . . .
H12 H 0.7922 0.5655 -0.0255 0.058 Uiso 1 1 calc R . .
C13 C 0.83818(10) 0.6966(2) 0.08290(18) 0.0469(5) Uani 1 1 d . . .
H13 H 0.8680 0.7232 0.0418 0.056 Uiso 1 1 calc R . .
C14 C 0.9469(12) 0.5172(12) 0.7840(11) 0.312(14) Uani 0.50 1 d PDU . .
H14A H 0.9574 0.5248 0.8621 0.468 Uiso 0.50 1 calc PR . .
H14B H 0.9075 0.4662 0.7612 0.468 Uiso 0.50 1 calc PR . .
H14C H 0.9396 0.6013 0.7519 0.468 Uiso 0.50 1 calc PR . .
N1 N 1.04077(8) 1.13696(16) 0.35398(14) 0.0455(4) Uani 1 1 d . . .
N2 N 0.93773(8) 1.00657(15) 0.33678(14) 0.0400(4) Uani 1 1 d . . .
N3 N 0.88424(8) 0.92365(17) 0.31189(15) 0.0443(4) Uani 1 1 d . . .
O1 O 0.93851(6) 0.86937(13) 0.17655(11) 0.0448(4) Uani 1 1 d . . .
O2 O 0.70647(8) 0.46420(16) 0.06094(14) 0.0620(5) Uani 1 1 d . . .
H2A H 0.6828 0.4469 0.1033 0.093 Uiso 1 1 calc R . .
O3 O 1.0000 0.457(3) 0.7500 0.386(10) Uani 1 2 d SDU . .
H3A H 1.006(5) 0.41(3) 0.699(19) 0.464 Uiso 0.50 1 d PD . .
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'
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
_geom_angle_publ_flag
N2 Fe1 N2 179.07(10) . 2_755 ?
N2 Fe1 N1 81.60(7) . . ?
N2 Fe1 N1 97.74(7) 2_755 . ?
N2 Fe1 N1 97.74(7) . 2_755 ?
N2 Fe1 N1 81.60(7) 2_755 2_755 ?
N1 Fe1 N1 90.75(10) . 2_755 ?
N2 Fe1 O1 79.82(6) . . ?
N2 Fe1 O1 100.85(6) 2_755 . ?
N1 Fe1 O1 161.38(6) . . ?
N1 Fe1 O1 92.94(7) 2_755 . ?
N2 Fe1 O1 100.85(6) . 2_755 ?
N2 Fe1 O1 79.82(6) 2_755 2_755 ?
N1 Fe1 O1 92.94(7) . 2_755 ?
N1 Fe1 O1 161.38(6) 2_755 2_755 ?
O1 Fe1 O1 89.35(8) . 2_755 ?
N1 C1 C2 122.8(2) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.5(2) . . ?
N1 C5 C6 113.19(19) . . ?
C4 C5 C6 125.3(2) . . ?
N2 C6 C5 112.96(18) . . ?
N2 C6 H6 123.5 . . ?
C5 C6 H6 123.5 . . ?
O1 C7 N3 122.87(18) . . ?
O1 C7 C8 118.31(18) . . ?
N3 C7 C8 118.82(17) . . ?
C9 C8 C13 117.8(2) . . ?
C9 C8 C7 122.2(2) . . ?
C13 C8 C7 119.94(18) . . ?
C10 C9 C8 121.0(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.5(2) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
O2 C11 C10 123.24(19) . . ?
O2 C11 C12 117.6(2) . . ?
C10 C11 C12 119.2(2) . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C8 121.56(19) . . ?
C12 C13 H13 119.2 . . ?
C8 C13 H13 119.2 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C1 N1 C5 118.00(19) . . ?
C1 N1 Fe1 129.00(16) . . ?
C5 N1 Fe1 112.96(13) . . ?
C6 N2 N3 121.81(16) . . ?
C6 N2 Fe1 119.16(14) . . ?
N3 N2 Fe1 119.02(12) . . ?
C7 N3 N2 107.80(15) . . ?
C7 O1 Fe1 110.48(13) . . ?
C11 O2 H2A 109.5 . . ?
C14 O3 C14 128(3) . 2_756 ?
C14 O3 H3A 139(6) . . ?
C14 O3 H3A 76(10) 2_756 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.8637(16) . ?
Fe1 N2 1.8637(16) 2_755 ?
Fe1 N1 1.9499(18) . ?
Fe1 N1 1.9499(17) 2_755 ?
Fe1 O1 1.9833(14) . ?
Fe1 O1 1.9833(14) 2_755 ?
C1 N1 1.336(3) . ?
C1 C2 1.384(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.371(3) . ?
C5 C6 1.445(3) . ?
C6 N2 1.299(3) . ?
C6 H6 0.9300 . ?
C7 O1 1.290(2) . ?
C7 N3 1.336(3) . ?
C7 C8 1.477(3) . ?
C8 C9 1.391(3) . ?
C8 C13 1.392(3) . ?
C9 C10 1.380(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9300 . ?
C11 O2 1.348(3) . ?
C11 C12 1.387(3) . ?
C12 C13 1.376(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O3 1.41(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
N2 N3 1.382(2) . ?
O2 H2A 0.8200 . ?
O3 C14 1.41(2) 2_756 ?
O3 H3A 0.84(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2A N3 0.82 1.94 2.754(2) 170.5 4_645
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.5(4) . . . . ?
C1 C2 C3 C4 1.6(4) . . . . ?
C2 C3 C4 C5 -1.3(4) . . . . ?
C3 C4 C5 N1 -0.1(4) . . . . ?
C3 C4 C5 C6 179.3(2) . . . . ?
N1 C5 C6 N2 -2.3(3) . . . . ?
C4 C5 C6 N2 178.2(2) . . . . ?
O1 C7 C8 C9 165.8(2) . . . . ?
N3 C7 C8 C9 -13.5(3) . . . . ?
O1 C7 C8 C13 -12.4(3) . . . . ?
N3 C7 C8 C13 168.32(19) . . . . ?
C13 C8 C9 C10 0.6(3) . . . . ?
C7 C8 C9 C10 -177.7(2) . . . . ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C9 C10 C11 O2 179.9(2) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
O2 C11 C12 C13 -178.9(2) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C11 C12 C13 C8 -1.1(3) . . . . ?
C9 C8 C13 C12 0.5(3) . . . . ?
C7 C8 C13 C12 178.75(19) . . . . ?
C2 C1 N1 C5 -1.0(3) . . . . ?
C2 C1 N1 Fe1 176.59(19) . . . . ?
C4 C5 N1 C1 1.3(3) . . . . ?
C6 C5 N1 C1 -178.24(19) . . . . ?
C4 C5 N1 Fe1 -176.67(18) . . . . ?
C6 C5 N1 Fe1 3.8(2) . . . . ?
N2 Fe1 N1 C1 179.1(2) . . . . ?
N2 Fe1 N1 C1 -1.5(2) 2_755 . . . ?
N1 Fe1 N1 C1 -83.1(2) 2_755 . . . ?
O1 Fe1 N1 C1 175.33(19) . . . . ?
O1 Fe1 N1 C1 78.6(2) 2_755 . . . ?
N2 Fe1 N1 C5 -3.17(14) . . . . ?
N2 Fe1 N1 C5 176.17(14) 2_755 . . . ?
N1 Fe1 N1 C5 94.54(15) 2_755 . . . ?
O1 Fe1 N1 C5 -7.0(3) . . . . ?
O1 Fe1 N1 C5 -103.71(14) 2_755 . . . ?
C5 C6 N2 N3 -179.09(16) . . . . ?
C5 C6 N2 Fe1 -0.4(2) . . . . ?
N2 Fe1 N2 C6 -42.85(17) 2_755 . . . ?
N1 Fe1 N2 C6 2.00(16) . . . . ?
N1 Fe1 N2 C6 -87.62(17) 2_755 . . . ?
O1 Fe1 N2 C6 -179.24(17) . . . . ?
O1 Fe1 N2 C6 93.41(16) 2_755 . . . ?
N2 Fe1 N2 N3 135.86(14) 2_755 . . . ?
N1 Fe1 N2 N3 -179.29(15) . . . . ?
N1 Fe1 N2 N3 91.09(14) 2_755 . . . ?
O1 Fe1 N2 N3 -0.52(13) . . . . ?
O1 Fe1 N2 N3 -87.88(14) 2_755 . . . ?
O1 C7 N3 N2 -1.3(3) . . . . ?
C8 C7 N3 N2 178.01(16) . . . . ?
C6 N2 N3 C7 179.74(18) . . . . ?
Fe1 N2 N3 C7 1.1(2) . . . . ?
N3 C7 O1 Fe1 0.9(2) . . . . ?
C8 C7 O1 Fe1 -178.38(14) . . . . ?
N2 Fe1 O1 C7 -0.17(13) . . . . ?
N2 Fe1 O1 C7 -179.52(13) 2_755 . . . ?
N1 Fe1 O1 C7 3.7(3) . . . . ?
N1 Fe1 O1 C7 -97.51(13) 2_755 . . . ?
O1 Fe1 O1 C7 100.98(13) 2_755 . . . ?
