#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:29:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179113 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/75/4307567.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_4307567
loop_
_publ_author_name
'Wen Zhang'
'Fei Zhao'
'Tao Liu'
'Mei Yuan'
'Zhe-Ming Wang'
'Song Gao'
_publ_section_title
;
Spin Crossover in a Series of Iron(II) Complexes of
2-(2-Alkyl-2H-tetrazol-5-yl)-1,10-phenanthroline: Effects of Alkyl Side
Chain, Solvent, and Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2541
_journal_page_last               2555
_journal_paper_doi               10.1021/ic062062h
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C26 H14 Fe N12'
_chemical_formula_weight         550.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   13.8675(3)
_cell_length_b                   9.3721(2)
_cell_length_c                   16.4788(5)
_cell_measurement_reflns_used    61640
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.395
_cell_volume                     2141.71(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, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_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  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37257
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0315
_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)+(0.0563P)²+0.0221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                1806
_reflns_number_total             2454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062062hsi20061026_105250_02.cif
_cod_data_source_block           a-180K
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4307567
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.17014(4) 0.7500 0.02343(13) Uani 1 2 d S . .
N1 N 0.49312(10) 0.02244(15) 0.66125(9) 0.0253(3) Uani 1 1 d . . .
N2 N 0.63356(11) 0.15749(14) 0.72356(10) 0.0253(3) Uani 1 1 d . . .
N3 N 0.55569(11) 0.31690(14) 0.82335(9) 0.0261(3) Uani 1 1 d . . .
N4 N 0.52670(12) 0.41600(16) 0.87682(9) 0.0304(4) Uani 1 1 d . . .
N5 N 0.60483(11) 0.47850(16) 0.90709(10) 0.0338(4) Uani 1 1 d . . .
N6 N 0.68557(11) 0.42064(16) 0.87455(9) 0.0318(4) Uani 1 1 d . . .
C1 C 0.41748(14) -0.04122(18) 0.62639(11) 0.0310(4) Uani 1 1 d . . .
H1 H 0.3556 -0.0145 0.6420 0.037 Uiso 1 1 calc R . .
C2 C 0.42846(15) -0.1472(2) 0.56686(12) 0.0365(5) Uani 1 1 d . . .
H2 H 0.3741 -0.1912 0.5453 0.044 Uiso 1 1 calc R . .
C3 C 0.51787(15) -0.1868(2) 0.54013(12) 0.0371(5) Uani 1 1 d . . .
H3 H 0.5248 -0.2587 0.5017 0.045 Uiso 1 1 calc R . .
C4 C 0.59953(14) -0.11635(19) 0.57186(11) 0.0308(4) Uani 1 1 d . . .
C5 C 0.69814(15) -0.1399(2) 0.54817(12) 0.0354(5) Uani 1 1 d . . .
H5 H 0.7110 -0.2056 0.5073 0.042 Uiso 1 1 calc R . .
C6 C 0.77331(14) -0.06985(19) 0.58327(12) 0.0352(5) Uani 1 1 d . . .
H6 H 0.8360 -0.0884 0.5662 0.042 Uiso 1 1 calc R . .
C7 C 0.75637(13) 0.03280(18) 0.64659(11) 0.0295(4) Uani 1 1 d . . .
C8 C 0.82709(13) 0.10879(19) 0.69094(11) 0.0323(4) Uani 1 1 d . . .
H8 H 0.8922 0.0939 0.6803 0.039 Uiso 1 1 calc R . .
C9 C 0.79952(14) 0.2048(2) 0.74983(11) 0.0306(4) Uani 1 1 d . . .
H9 H 0.8461 0.2535 0.7795 0.037 Uiso 1 1 calc R . .
C10 C 0.70111(13) 0.22947(19) 0.76526(10) 0.0266(4) Uani 1 1 d . . .
C11 C 0.66047(13) 0.06035(17) 0.66752(10) 0.0260(4) Uani 1 1 d . . .
C12 C 0.58242(12) -0.01341(17) 0.63197(10) 0.0259(4) Uani 1 1 d . . .
C13 C 0.65310(12) 0.32378(17) 0.82278(11) 0.0261(4) Uani 1 1 d . . .
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'
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 172.86(8) . 3_656 ?
N2 Fe1 N3 78.72(6) . . ?
N2 Fe1 N3 106.36(6) 3_656 . ?
N2 Fe1 N3 106.36(6) . 3_656 ?
N2 Fe1 N3 78.72(6) 3_656 3_656 ?
N3 Fe1 N3 92.40(8) . 3_656 ?
N2 Fe1 N1 80.65(6) . . ?
N2 Fe1 N1 94.42(6) 3_656 . ?
N3 Fe1 N1 159.21(6) . . ?
N3 Fe1 N1 90.90(6) 3_656 . ?
N2 Fe1 N1 94.42(6) . 3_656 ?
N2 Fe1 N1 80.65(6) 3_656 3_656 ?
N3 Fe1 N1 90.90(6) . 3_656 ?
N3 Fe1 N1 159.21(6) 3_656 3_656 ?
N1 Fe1 N1 93.27(8) . 3_656 ?
C1 N1 C12 116.64(16) . . ?
C1 N1 Fe1 130.95(12) . . ?
C12 N1 Fe1 112.39(11) . . ?
C10 N2 C11 119.74(16) . . ?
C10 N2 Fe1 121.96(13) . . ?
C11 N2 Fe1 117.84(12) . . ?
N4 N3 C13 105.71(14) . . ?
N4 N3 Fe1 139.64(12) . . ?
C13 N3 Fe1 114.64(11) . . ?
N5 N4 N3 107.90(14) . . ?
N4 N5 N6 110.41(14) . . ?
C13 N6 N5 104.38(14) . . ?
N1 C1 C2 122.06(17) . . ?
C3 C2 C1 121.01(18) . . ?
C2 C3 C4 118.80(18) . . ?
C12 C4 C3 116.58(17) . . ?
C12 C4 C5 117.24(17) . . ?
C3 C4 C5 126.18(18) . . ?
C6 C5 C4 122.58(18) . . ?
C5 C6 C7 120.39(18) . . ?
C11 C7 C8 116.03(16) . . ?
C11 C7 C6 117.25(17) . . ?
C8 C7 C6 126.72(17) . . ?
C9 C8 C7 120.01(17) . . ?
C8 C9 C10 120.25(17) . . ?
N2 C10 C9 120.08(17) . . ?
N2 C10 C13 108.59(16) . . ?
C9 C10 C13 131.32(17) . . ?
N2 C11 C7 123.82(16) . . ?
N2 C11 C12 113.73(16) . . ?
C7 C11 C12 122.45(16) . . ?
N1 C12 C4 124.74(16) . . ?
N1 C12 C11 115.25(15) . . ?
C4 C12 C11 120.01(16) . . ?
N6 C13 N3 111.57(15) . . ?
N6 C13 C10 132.80(16) . . ?
N3 C13 C10 115.59(15) . . ?
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 1.9064(15) . ?
Fe1 N2 1.9064(15) 3_656 ?
Fe1 N3 1.9873(14) . ?
Fe1 N3 1.9873(14) 3_656 ?
Fe1 N1 2.0160(15) . ?
Fe1 N1 2.0160(15) 3_656 ?
N1 C1 1.337(2) . ?
N1 C12 1.371(2) . ?
N2 C10 1.343(2) . ?
N2 C11 1.349(2) . ?
N3 N4 1.342(2) . ?
N3 C13 1.352(2) . ?
N4 N5 1.329(2) . ?
N5 N6 1.355(2) . ?
N6 C13 1.325(2) . ?
C1 C2 1.405(3) . ?
C2 C3 1.367(3) . ?
C3 C4 1.411(3) . ?
C4 C12 1.403(2) . ?
C4 C5 1.439(3) . ?
C5 C6 1.361(3) . ?
C6 C7 1.438(3) . ?
C7 C11 1.398(2) . ?
C7 C8 1.415(3) . ?
C8 C9 1.378(3) . ?
C9 C10 1.407(3) . ?
C10 C13 1.457(2) . ?
C11 C12 1.412(2) . ?
