#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/51/7025163.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_7025163
loop_
_publ_author_name
'Zhang, Li'
'Xu, Guan-Cheng'
'Xu, Hong-Bin'
'Mereacre, Valeriu'
'Wang, Zhe-Ming'
'Powell, Annie K.'
'Gao, Song'
_publ_section_title
;
 Synthesis, magnetic and photomagnetic study of new iron(ii)
 spin-crossover complexes with N4O2 coordination sphere
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              4856
_journal_paper_doi               10.1039/b925482j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C28 H24 Fe N6 O4'
_chemical_formula_sum            'C28 H24 Fe N6 O4'
_chemical_formula_weight         564.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.580(3)
_cell_length_b                   18.805(4)
_cell_length_c                   10.589(2)
_cell_measurement_reflns_used    10399
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      3.395
_cell_volume                     2505.0(9)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1130
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2098
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.85
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995, 1997)
;
_exptl_crystal_colour            'black green'
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.141
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_coef       0.00026(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2098
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.0445
_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)+(0.0140P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0496
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                1055
_reflns_number_total             2098
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925482j.txt
_cod_data_source_block           5a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2504.9(9)
_cod_original_sg_symbol_Hall     'A 2 -2ac'
_cod_original_sg_symbol_H-M      Aba2
_cod_database_code               7025163
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, 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 1.0000 0.5000 0.77915(7) 0.0614(3) Uani 1 2 d S
C1 C 0.9611(5) 0.5988(3) 0.5544(5) 0.0977(18) Uani 1 1 d U
H1 H 1.0337 0.6081 0.5586 0.117 Uiso 1 1 calc R
C2 C 0.9015(7) 0.6318(3) 0.4597(6) 0.121(2) Uani 1 1 d U
H2 H 0.9332 0.6621 0.4016 0.145 Uiso 1 1 calc R
C3 C 0.7963(7) 0.6180(4) 0.4554(6) 0.137(3) Uani 1 1 d U
H3 H 0.7552 0.6401 0.3939 0.165 Uiso 1 1 calc R
C4 C 0.7479(6) 0.5725(3) 0.5390(6) 0.1132(19) Uani 1 1 d U
H4 H 0.6755 0.5627 0.5346 0.136 Uiso 1 1 calc R
C5 C 0.8125(5) 0.5417(3) 0.6307(5) 0.0801(15) Uani 1 1 d U
C6 C 0.7733(4) 0.4893(3) 0.7235(5) 0.0761(14) Uani 1 1 d .
C7 C 0.6563(3) 0.4720(2) 0.7417(5) 0.115(2) Uani 1 1 d .
H7A H 0.6284 0.4999 0.8100 0.173 Uiso 1 1 calc R
H7B H 0.6486 0.4224 0.7611 0.173 Uiso 1 1 calc R
H7C H 0.6181 0.4827 0.6656 0.173 Uiso 1 1 calc R
C8 C 0.9183(4) 0.3911(3) 0.9334(4) 0.0663(13) Uani 1 1 d .
C9 C 0.9087(4) 0.3353(3) 1.0318(4) 0.0690(14) Uani 1 1 d .
C10 C 0.8091(4) 0.3102(3) 1.0736(6) 0.0877(18) Uani 1 1 d .
C11 C 0.8052(4) 0.2631(3) 1.1763(6) 0.1019(19) Uani 1 1 d .
H11 H 0.7395 0.2480 1.2065 0.122 Uiso 1 1 calc R
C12 C 0.8965(5) 0.2389(3) 1.2333(5) 0.0956(18) Uani 1 1 d .
H12 H 0.8928 0.2075 1.3010 0.115 Uiso 1 1 calc R
C13 C 0.9936(5) 0.2618(2) 1.1888(4) 0.0885(13) Uani 1 1 d .
H13 H 1.0560 0.2448 1.2249 0.106 Uiso 1 1 calc R
C14 C 0.9986(4) 0.3096(2) 1.0916(4) 0.0754(12) Uani 1 1 d .
H14 H 1.0649 0.3254 1.0647 0.090 Uiso 1 1 calc R
N1 N 0.9190(4) 0.5551(2) 0.6383(3) 0.0736(11) Uani 1 1 d .
N2 N 0.8498(3) 0.4618(2) 0.7882(5) 0.0672(9) Uani 1 1 d .
N3 N 0.8282(3) 0.4105(2) 0.8766(4) 0.0736(12) Uani 1 1 d .
O1 O 1.0097(2) 0.41787(16) 0.9086(2) 0.0695(8) Uani 1 1 d .
O2 O 0.7170(3) 0.3314(3) 1.0215(4) 0.1170(15) Uani 1 1 d .
H2A H 0.7294 0.3540 0.9568 0.176 Uiso 1 1 calc R
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
N2 Fe1 N2 174.6(3) . 2_765
N2 Fe1 O1 100.29(15) . 2_765
N2 Fe1 O1 76.03(16) 2_765 2_765
N2 Fe1 O1 76.03(16) . .
N2 Fe1 O1 100.29(15) 2_765 .
O1 Fe1 O1 97.01(14) 2_765 .
N2 Fe1 N1 108.34(18) . 2_765
N2 Fe1 N1 75.7(2) 2_765 2_765
O1 Fe1 N1 151.00(15) 2_765 2_765
O1 Fe1 N1 94.28(13) . 2_765
N2 Fe1 N1 75.7(2) . .
N2 Fe1 N1 108.34(18) 2_765 .
O1 Fe1 N1 94.28(13) 2_765 .
O1 Fe1 N1 151.00(15) . .
N1 Fe1 N1 88.5(2) 2_765 .
N1 C1 C2 122.8(6) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C3 C2 C1 117.8(7) . .
C3 C2 H2 121.1 . .
C1 C2 H2 121.1 . .
C2 C3 C4 122.2(7) . .
C2 C3 H3 118.9 . .
C4 C3 H3 118.9 . .
C3 C4 C5 116.7(7) . .
C3 C4 H4 121.6 . .
C5 C4 H4 121.6 . .
N1 C5 C4 122.5(6) . .
N1 C5 C6 114.3(4) . .
C4 C5 C6 123.1(6) . .
N2 C6 C5 111.9(4) . .
N2 C6 C7 124.7(5) . .
C5 C6 C7 123.5(5) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O1 C8 N3 124.2(5) . .
O1 C8 C9 119.7(4) . .
N3 C8 C9 116.1(5) . .
C14 C9 C10 117.8(5) . .
C14 C9 C8 120.1(5) . .
C10 C9 C8 122.0(5) . .
O2 C10 C11 118.4(6) . .
O2 C10 C9 122.5(6) . .
C11 C10 C9 119.0(5) . .
C12 C11 C10 121.3(5) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C13 C12 C11 119.1(5) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C14 C13 C12 120.2(6) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C13 C14 C9 122.4(6) . .
C13 C14 H14 118.8 . .
C9 C14 H14 118.8 . .
C1 N1 C5 118.0(5) . .
C1 N1 Fe1 126.5(4) . .
C5 N1 Fe1 115.5(4) . .
C6 N2 N3 119.8(4) . .
C6 N2 Fe1 121.9(4) . .
N3 N2 Fe1 117.8(3) . .
C8 N3 N2 109.4(4) . .
C8 O1 Fe1 112.1(3) . .
C10 O2 H2A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N2 2.024(3) .
Fe1 N2 2.024(3) 2_765
Fe1 O1 2.068(3) 2_765
Fe1 O1 2.068(3) .
Fe1 N1 2.083(4) 2_765
Fe1 N1 2.083(4) .
C1 N1 1.322(5) .
C1 C2 1.397(6) .
C1 H1 0.9300 .
C2 C3 1.349(8) .
C2 H2 0.9300 .
C3 C4 1.374(8) .
C3 H3 0.9300 .
C4 C5 1.393(7) .
C4 H4 0.9300 .
C5 N1 1.364(5) .
C5 C6 1.476(6) .
C6 N2 1.289(5) .
C6 C7 1.520(5) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 O1 1.282(5) .
C8 N3 1.334(5) .
C8 C9 1.484(6) .
C9 C14 1.383(6) .
C9 C10 1.410(7) .
C10 O2 1.344(5) .
C10 C11 1.403(7) .
C11 C12 1.375(6) .
C11 H11 0.9300 .
C12 C13 1.379(6) .
C12 H12 0.9300 .
C13 C14 1.368(5) .
C13 H13 0.9300 .
C14 H14 0.9300 .
N2 N3 1.372(4) .
O2 H2A 0.8200 .
