#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:04:44 +0100 (vie 25 de mar de 2016) $
#$Revision: 179878 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/74/7017408.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_7017408
loop_
_publ_author_name
'Kutasi, Anna M.'
'Turner, David R.'
'Moubaraki, Boujemaa'
'Batten, Stuart R.'
'Murray, Keith S.'
_publ_section_title
;
 Complexes of a hexa-nitrile dianion with neutral, chelating co-ligands:
 Self-assembly, structure and magnetism.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12358
_journal_page_last               12367
_journal_paper_doi               10.1039/c1dt11369k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C30 H24 Fe N6, C12 N6'
_chemical_formula_sum            'C42 H24 Fe N12'
_chemical_formula_weight         752.58
_chemical_name_common            (Fe(2,2'-bipy)3)(HCTMCP)
_chemical_name_systematic
;
[Fe(2,2'-bipy)3](HCTMCP)
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   12.92040(10)
_cell_length_b                   12.92040(10)
_cell_length_c                   17.7791(2)
_cell_measurement_reflns_used    27330
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.36
_cell_volume                     2570.35(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Hooft, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega 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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27330
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.9297
_exptl_absorpt_correction_T_min  0.8348
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SORTAV
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1158
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0593
_reflns_number_gt                3766
_reflns_number_total             3932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11369k.txt
_cod_data_source_block           2Fe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P3221
_cod_database_code               7017408
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -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 0.56316(2) 0.56316(2) 0.0000 0.01237(7) Uani 1 2 d S
N10 N 0.67187(10) 0.68475(10) 0.07208(6) 0.0149(2) Uani 1 1 d .
C11 C 0.66032(13) 0.68301(13) 0.14774(8) 0.0185(3) Uani 1 1 d .
H11 H 0.5885 0.6227 0.1700 0.022 Uiso 1 1 calc R
C12 C 0.74932(15) 0.76588(14) 0.19381(8) 0.0229(3) Uani 1 1 d .
H12 H 0.7373 0.7642 0.2466 0.027 Uiso 1 1 calc R
C13 C 0.85595(15) 0.85124(14) 0.16239(9) 0.0259(3) Uani 1 1 d .
H13 H 0.9202 0.9051 0.1936 0.031 Uiso 1 1 calc R
C14 C 0.86799(14) 0.85731(13) 0.08484(8) 0.0232(3) Uani 1 1 d .
H14 H 0.9396 0.9168 0.0618 0.028 Uiso 1 1 calc R
C15 C 0.77339(13) 0.77482(12) 0.04154(8) 0.0168(3) Uani 1 1 d .
N20 N 0.64451(10) 0.47167(10) 0.02074(6) 0.0147(2) Uani 1 1 d .
C21 C 0.74291(13) 0.48359(14) -0.01366(8) 0.0203(3) Uani 1 1 d .
H21 H 0.7776 0.5403 -0.0532 0.024 Uiso 1 1 calc R
C22 C 0.79557(14) 0.41704(15) 0.00594(9) 0.0241(3) Uani 1 1 d .
H22 H 0.8642 0.4272 -0.0201 0.029 Uiso 1 1 calc R
C23 C 0.74683(14) 0.33520(14) 0.06419(9) 0.0247(3) Uani 1 1 d .
H23 H 0.7808 0.2876 0.0782 0.030 Uiso 1 1 calc R
C24 C 0.64816(13) 0.32407(13) 0.10137(9) 0.0214(3) Uani 1 1 d .
H24 H 0.6149 0.2703 0.1424 0.026 Uiso 1 1 calc R
C25 C 0.59747(13) 0.39198(12) 0.07852(8) 0.0160(3) Uani 1 1 d .
C26 C 0.48928(12) 0.38369(12) 0.11132(7) 0.0157(3) Uani 1 1 d .
C27 C 0.42555(14) 0.30837(13) 0.17058(7) 0.0207(3) Uani 1 1 d .
H27 H 0.4506 0.2573 0.1922 0.025 Uiso 1 1 calc R
C28 C 0.32557(14) 0.30860(14) 0.19764(8) 0.0241(3) Uani 1 1 d .
H28 H 0.2807 0.2576 0.2380 0.029 Uiso 1 1 calc R
C29 C 0.29191(13) 0.38449(14) 0.16490(8) 0.0230(3) Uani 1 1 d .
H29 H 0.2239 0.3869 0.1829 0.028 Uiso 1 1 calc R
C30 C 0.35824(12) 0.45677(14) 0.10576(8) 0.0189(3) Uani 1 1 d .
H30 H 0.3337 0.5076 0.0831 0.023 Uiso 1 1 calc R
N30 N 0.45594(11) 0.45790(10) 0.07910(6) 0.0152(2) Uani 1 1 d .
C101 C 0.60850(12) 0.58879(13) 0.46301(7) 0.0181(3) Uani 1 1 d .
C110 C 0.68181(12) 0.62779(14) 0.39935(8) 0.0191(3) Uani 1 1 d .
C111 C 0.65376(13) 0.55422(14) 0.33458(8) 0.0202(3) Uani 1 1 d .
N112 N 0.63276(13) 0.49530(13) 0.28151(7) 0.0269(3) Uani 1 1 d .
C113 C 0.78837(14) 0.74145(14) 0.39980(8) 0.0218(3) Uani 1 1 d .
N114 N 0.87300(13) 0.83395(13) 0.40074(8) 0.0332(3) Uani 1 1 d .
C102 C 0.50552(16) 0.50552(16) 0.5000 0.0186(4) Uani 1 2 d S
C120 C 0.39666(16) 0.39666(16) 0.5000 0.0189(4) Uani 1 2 d S
C121 C 0.35295(14) 0.32642(14) 0.43374(8) 0.0221(3) Uani 1 1 d .
N122 N 0.31588(14) 0.26914(13) 0.38058(8) 0.0336(3) 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
N30 Fe1 N30 91.40(7) 6 .
N30 Fe1 N10 173.90(5) 6 .
N30 Fe1 N10 93.51(5) . .
N30 Fe1 N10 93.51(5) 6 6
N30 Fe1 N10 173.90(5) . 6
N10 Fe1 N10 81.84(7) . 6
N30 Fe1 N20 95.73(5) 6 .
N30 Fe1 N20 81.59(5) . .
N10 Fe1 N20 88.57(5) . .
N10 Fe1 N20 94.31(5) 6 .
N30 Fe1 N20 81.59(5) 6 6
N30 Fe1 N20 95.73(5) . 6
N10 Fe1 N20 94.31(5) . 6
N10 Fe1 N20 88.57(5) 6 6
N20 Fe1 N20 176.19(7) . 6
C11 N10 C15 117.61(12) . .
C11 N10 Fe1 127.26(10) . .
C15 N10 Fe1 114.94(9) . .
N10 C11 C12 122.32(14) . .
N10 C11 H11 118.8 . .
C12 C11 H11 118.8 . .
C13 C12 C11 119.39(13) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
C12 C13 C14 119.12(14) . .
C12 C13 H13 120.4 . .
C14 C13 H13 120.4 . .
C13 C14 C15 118.59(14) . .
C13 C14 H14 120.7 . .
C15 C14 H14 120.7 . .
N10 C15 C14 122.66(13) . .
N10 C15 C15 113.70(7) . 6
C14 C15 C15 123.60(9) . 6
C21 N20 C25 117.84(12) . .
C21 N20 Fe1 127.01(10) . .
C25 N20 Fe1 115.09(9) . .
N20 C21 C22 122.95(14) . .
N20 C21 H21 118.5 . .
C22 C21 H21 118.5 . .
C21 C22 C23 119.08(14) . .
C21 C22 H22 120.5 . .
C23 C22 H22 120.5 . .
C24 C23 C22 118.80(14) . .
C24 C23 H23 120.6 . .
C22 C23 H23 120.6 . .
C23 C24 C25 119.75(14) . .
C23 C24 H24 120.1 . .
C25 C24 H24 120.1 . .
N20 C25 C24 121.55(13) . .
N20 C25 C26 113.76(12) . .
C24 C25 C26 124.67(13) . .
N30 C26 C27 121.84(13) . .
N30 C26 C25 114.04(12) . .
C27 C26 C25 124.12(13) . .
C28 C27 C26 119.35(14) . .
C28 C27 H27 120.3 . .
C26 C27 H27 120.3 . .
C27 C28 C29 118.75(14) . .
C27 C28 H28 120.6 . .
C29 C28 H28 120.6 . .
C30 C29 C28 119.35(14) . .
C30 C29 H29 120.3 . .
C28 C29 H29 120.3 . .
N30 C30 C29 122.55(14) . .
N30 C30 H30 118.7 . .
C29 C30 H30 118.7 . .
C30 N30 C26 118.16(12) . .
C30 N30 Fe1 126.45(10) . .
C26 N30 Fe1 115.31(10) . .
C101 C101 C102 60.04(7) 6_556 .
C101 C101 C110 148.74(8) 6_556 .
C102 C101 C110 151.22(13) . .
C101 C110 C111 121.00(13) . .
C101 C110 C113 119.88(14) . .
C111 C110 C113 119.09(13) . .
N112 C111 C110 178.94(17) . .
N114 C113 C110 178.70(19) . .
C101 C102 C101 59.93(14) 6_556 .
C101 C102 C120 150.04(7) 6_556 .
C101 C102 C120 150.04(7) . .
C102 C120 C121 121.22(10) . .
C102 C120 C121 121.22(10) . 6_556
C121 C120 C121 117.57(19) . 6_556
N122 C121 C120 178.95(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N30 1.9653(12) 6
Fe1 N30 1.9653(12) .
Fe1 N10 1.9689(12) .
Fe1 N10 1.9689(12) 6
Fe1 N20 1.9700(11) .
Fe1 N20 1.9700(11) 6
N10 C11 1.3523(18) .
N10 C15 1.3576(18) .
C11 C12 1.381(2) .
C11 H11 0.9500 .
C12 C13 1.381(2) .
C12 H12 0.9500 .
C13 C14 1.385(2) .
C13 H13 0.9500 .
C14 C15 1.386(2) .
C14 H14 0.9500 .
C15 C15 1.477(3) 6
N20 C21 1.3484(18) .
N20 C25 1.3635(18) .
C21 C22 1.382(2) .
C21 H21 0.9500 .
C22 C23 1.386(2) .
C22 H22 0.9500 .
C23 C24 1.378(2) .
C23 H23 0.9500 .
C24 C25 1.392(2) .
C24 H24 0.9500 .
C25 C26 1.468(2) .
C26 N30 1.3587(18) .
C26 C27 1.3906(19) .
C27 C28 1.380(2) .
C27 H27 0.9500 .
C28 C29 1.384(2) .
C28 H28 0.9500 .
C29 C30 1.383(2) .
C29 H29 0.9500 .
C30 N30 1.3416(19) .
C30 H30 0.9500 .
C101 C101 1.387(3) 6_556
C101 C102 1.389(2) .
C101 C110 1.3982(19) .
C110 C111 1.420(2) .
C110 C113 1.425(2) .
C111 N112 1.156(2) .
C113 N114 1.148(2) .
C102 C101 1.389(2) 6_556
C102 C120 1.406(3) .
C120 C121 1.4205(19) .
C120 C121 1.4205(19) 6_556
C121 N122 1.147(2) .
