#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/97/7009745.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_7009745
loop_
_publ_author_name
'Anderson, Peter A.'
'Astley, Timothy'
'Hitchman, Michael A.'
'Keene, F. Richard'
'Moubaraki, Boujemaa'
'Murray, Keith S.'
'Skelton, Brian W.'
'Tiekink, Edward R. T.'
'Toftlund, Hans'
'White, Allan H.'
_publ_section_title
;
 Structures and spectra of bis-tripodal iron(II) chelates, [FeL2]2+,
 where L = tris(pyrazol-1-yl)methane,
 tris(pyridin-2-yl)methane, bis(pyrazol-1-yl)(pyridin-2-yl)methane and
 tris(pyridin-2-yl)phosphine oxide. Magnetism and spin crossover in the
 (pz)3CH case
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3505
_journal_paper_doi               10.1039/b003299i
_journal_year                    2000
_chemical_formula_sum            'C32 H26 Fe N8 O6'
_chemical_formula_weight         674.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Wed Jan 21 12:46:48 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 102.99(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.539(4)
_cell_length_b                   10.405(4)
_cell_length_c                   16.500(10)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      6.2
_cell_volume                     1428.5(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      293
_diffrn_measurement_device       AFC6R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.02531
_diffrn_orient_matrix_UB_12      -0.09118
_diffrn_orient_matrix_UB_13      -0.01718
_diffrn_orient_matrix_UB_21      0.08207
_diffrn_orient_matrix_UB_22      0.00284
_diffrn_orient_matrix_UB_23      -0.03470
_diffrn_orient_matrix_UB_31      0.08407
_diffrn_orient_matrix_UB_32      -0.03024
_diffrn_orient_matrix_UB_33      0.04867
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           Mo_K\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  .0892
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3837
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        -0.05
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.30
_refine_ls_extinction_coef       5.72963
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.438
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2592
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0371
_refine_ls_shift/esd_max         0.0014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0438
_reflns_number_observed          2592
_reflns_number_total             3606
_reflns_observed_criterion       I>3.0sigma(I)
_cod_data_source_file            b003299i.txt
_cod_data_source_block           ertfe1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 37 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1428(1)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C32 H26 Fe N8 O6 '
_cod_database_code               7009745
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2-x,1/2+y,1/2-z
'   -x,   -y,   -z'
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Fe 0.0000 0.5000 0.0000 0.0234(1) Uani ? ?
O1 0.9185(3) 0.3767(2) 0.7189(1) 0.0607(7) Uani ? ?
O2 0.7292(3) 0.4182(3) 0.6140(1) 0.0779(8) Uani ? ?
O3 0.9436(3) 0.5306(2) 0.6392(2) 0.0871(9) Uani ? ?
N1 0.8637(3) 0.4421(2) 0.6571(2) 0.0467(7) Uani ? ?
N11 0.1836(2) 0.5186(2) 0.0942(1) 0.0259(5) Uani ? ?
N21 0.1062(2) 0.6144(2) -0.0641(1) 0.0264(5) Uani ? ?
N31 -0.0984(2) 0.6490(2) 0.0399(1) 0.0268(5) Uani ? ?
C1 0.1639(3) 0.7423(2) 0.0596(1) 0.0297(6) Uani ? ?
C12 0.2530(3) 0.4196(2) 0.1406(1) 0.0316(6) Uani ? ?
C13 0.3800(3) 0.4344(2) 0.2062(1) 0.0385(7) Uani ? ?
C14 0.4392(3) 0.5545(3) 0.2266(2) 0.0421(7) Uani ? ?
C15 0.3698(3) 0.6568(2) 0.1803(1) 0.0346(6) Uani ? ?
C16 0.2434(3) 0.6357(2) 0.1146(1) 0.0273(5) Uani ? ?
C22 0.1167(3) 0.5909(2) -0.1428(1) 0.0339(6) Uani ? ?
C23 0.2040(3) 0.6664(3) -0.1837(1) 0.0403(7) Uani ? ?
C24 0.2847(3) 0.7703(3) -0.1443(2) 0.0440(7) Uani ? ?
C25 0.2724(3) 0.7973(2) -0.0650(2) 0.0373(7) Uani ? ?
C26 0.1817(3) 0.7190(2) -0.0270(1) 0.0288(6) Uani ? ?
C32 -0.2534(3) 0.6543(2) 0.0437(1) 0.0353(6) Uani ? ?
C33 -0.3204(3) 0.7600(3) 0.0708(2) 0.0402(7) Uani ? ?
C34 -0.2284(3) 0.8665(2) 0.0928(2) 0.0420(7) Uani ? ?
C35 -0.0712(3) 0.8644(2) 0.0882(1) 0.0372(7) Uani ? ?
C36 -0.0091(3) 0.7536(2) 0.0627(1) 0.0288(5) Uani ? ?
H1 0.2176 0.8223 0.0792 0.0356 Uani ? ?
H12 0.2108 0.3338 0.1268 0.0379 Uani ? ?
H13 0.4280 0.3604 0.2381 0.0462 Uani ? ?
H14 0.5295 0.5673 0.2734 0.0505 Uani ? ?
H15 0.4097 0.7432 0.1939 0.0415 Uani ? ?
H22 0.0611 0.5189 -0.1709 0.0407 Uani ? ?
H23 0.2087 0.6465 -0.2405 0.0484 Uani ? ?
H24 0.3496 0.8238 -0.1721 0.0528 Uani ? ?
H25 0.3273 0.8712 -0.0359 0.0448 Uani ? ?
H32 -0.3207 0.5797 0.0264 0.0424 Uani ? ?
H33 -0.4323 0.7594 0.0743 0.0482 Uani ? ?
H34 -0.2742 0.9432 0.1117 0.0504 Uani ? ?
H35 -0.0041 0.9399 0.1026 0.0446 Uani ? ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 64 0.003 0.002 'International Tables'
H 0 52 0.000 0.000 'International Tables'
Fe 0 2 0.346 0.844 'International Tables'
N 0 16 0.006 0.003 'International Tables'
O 0 12 0.011 0.006 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 -2 1
2 -2 0
2 0 0
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N(11) Fe N(11)' 180.0 ? ? ? yes
N(11) Fe N(21) 89.07(7) ? ? ? yes
N(11) Fe N(21)' 90.93(7) ? ? ? yes
N(11) Fe N(31) 88.99(7) ? ? ? yes
N(11) Fe N(31)' 91.01(7) ? ? ? yes
N(11)' Fe N(21) 90.93(7) ? ? ? yes
N(11)' Fe N(21)' 89.07(7) ? ? ? yes
N(11)' Fe N(31) 91.01(7) ? ? ? yes
N(11)' Fe N(31)' 88.99(7) ? ? ? yes
N(21) Fe N(21)' 180.0 ? ? ? yes
N(21) Fe N(31) 89.20(8) ? ? ? yes
N(21) Fe N(31)' 90.80(8) ? ? ? yes
N(21)' Fe N(31) 90.80(8) ? ? ? yes
N(21)' Fe N(31)' 89.20(8) ? ? ? yes
N(31) Fe N(31)' 180.0 ? ? ? yes
O(1) N(1) O(2) 119.9(3) ? ? ? yes
O(1) N(1) O(3) 119.3(3) ? ? ? yes
O(2) N(1) O(3) 120.7(3) ? ? ? yes
Fe N(11) C(12) 123.5(1) ? ? ? yes
Fe N(11) C(16) 118.9(1) ? ? ? yes
C(12) N(11) C(16) 117.6(2) ? ? ? yes
Fe N(21) C(22) 123.6(2) ? ? ? yes
Fe N(21) C(26) 118.8(1) ? ? ? yes
C(22) N(21) C(26) 117.4(2) ? ? ? yes
Fe N(31) C(32) 123.7(2) ? ? ? yes
Fe N(31) C(36) 118.8(2) ? ? ? yes
C(32) N(31) C(36) 117.5(2) ? ? ? yes
C(16) C(1) C(26) 109.3(2) ? ? ? yes
C(16) C(1) C(36) 110.8(2) ? ? ? yes
C(26) C(1) C(36) 111.1(2) ? ? ? yes
N(11) C(12) C(13) 122.7(2) ? ? ? yes
C(12) C(13) C(14) 119.1(2) ? ? ? yes
C(13) C(14) C(15) 119.1(2) ? ? ? yes
C(14) C(15) C(16) 119.1(2) ? ? ? yes
N(11) C(16) C(1) 115.4(2) ? ? ? yes
N(11) C(16) C(15) 122.4(2) ? ? ? yes
C(1) C(16) C(15) 122.2(2) ? ? ? yes
N(21) C(22) C(23) 122.4(2) ? ? ? yes
C(22) C(23) C(24) 119.7(2) ? ? ? yes
C(23) C(24) C(25) 118.6(2) ? ? ? yes
C(24) C(25) C(26) 119.3(2) ? ? ? yes
N(21) C(26) C(1) 115.4(2) ? ? ? yes
N(21) C(26) C(25) 122.4(2) ? ? ? yes
C(1) C(26) C(25) 122.1(2) ? ? ? yes
N(31) C(32) C(33) 122.8(2) ? ? ? yes
C(32) C(33) C(34) 119.1(2) ? ? ? yes
C(33) C(34) C(35) 119.3(2) ? ? ? yes
C(34) C(35) C(36) 119.0(2) ? ? ? yes
N(31) C(36) C(1) 115.7(2) ? ? ? yes
N(31) C(36) C(35) 122.4(2) ? ? ? yes
C(1) C(36) C(35) 121.9(2) ? ? ? yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe N(11) 1.954(2) ? ? yes
Fe N(11)' 1.954(2) ? ? yes
Fe N(21) 1.947(2) ? ? yes
Fe N(21)' 1.947(2) ? ? yes
Fe N(31) 1.947(2) ? ? yes
Fe N(31)' 1.947(2) ? ? yes
O(1) N(1) 1.228(3) ? ? yes
O(2) N(1) 1.232(3) ? ? yes
O(3) N(1) 1.221(3) ? ? yes
N(11) C(12) 1.339(3) ? ? yes
N(11) C(16) 1.335(3) ? ? yes
N(21) C(22) 1.343(3) ? ? yes
N(21) C(26) 1.340(3) ? ? yes
N(31) C(32) 1.340(3) ? ? yes
N(31) C(36) 1.334(3) ? ? yes
C(1) C(16) 1.496(3) ? ? yes
C(1) C(26) 1.490(3) ? ? yes
C(1) C(36) 1.495(3) ? ? yes
C(12) C(13) 1.358(3) ? ? yes
C(13) C(14) 1.362(4) ? ? yes
C(14) C(15) 1.365(3) ? ? yes
C(15) C(16) 1.364(3) ? ? yes
C(22) C(23) 1.362(3) ? ? yes
C(23) C(24) 1.365(4) ? ? yes
C(24) C(25) 1.365(4) ? ? yes
C(25) C(26) 1.370(3) ? ? yes
C(32) C(33) 1.361(3) ? ? yes
C(33) C(34) 1.360(4) ? ? yes
C(34) C(35) 1.362(4) ? ? yes
C(35) C(36) 1.373(3) ? ? yes
