#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:14:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179959 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/53/7025398.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_7025398
loop_
_publ_author_name
'Miao, Yan-Li'
'Liu, Jun-Liang'
'Lin, Zhuo-Jia'
'Ou, Yong-Cong'
'Leng, Ji-Dong'
'Tong, Ming-Liang'
_publ_section_title
;
 Synthesis, structures, adsorption behaviour and magnetic properties of a
 new family of polynuclear iron clusters.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4893
_journal_page_last               4902
_journal_paper_doi               10.1039/c000126k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C42 H52 Br Fe3 N12 O21'
_chemical_formula_weight         1308.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_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            2
_cell_length_a                   19.104(3)
_cell_length_b                   19.104(3)
_cell_length_c                   9.4409(19)
_cell_measurement_temperature    150(2)
_cell_volume                     2984.0(9)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω 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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27291
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    1.468
_exptl_absorpt_correction_T_max  0.9042
_exptl_absorpt_correction_T_min  0.8098
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1338
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         2180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0486
_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)+(0.0805P)²+1.1047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                1830
_reflns_number_total             2180
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c000126k.txt
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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        2983.9(8)
_cod_original_sg_symbol_H-M      P-31c
_cod_database_code               7025398
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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 0.391010(14) 0.608990(14) 0.7500 0.0346(2) Uani 1 2 d S
O1 O 0.3333 0.6667 0.7500 0.0342(9) Uani 1 6 d S
O2 O 0.45944(12) 0.78347(11) 0.58852(19) 0.0444(5) Uani 1 1 d .
N1 N 0.49526(12) 0.60234(13) 0.6537(2) 0.0375(5) Uani 1 1 d .
N2 N 0.47170(13) 0.72061(12) 0.6017(2) 0.0386(5) Uani 1 1 d .
C1 C 0.54363(16) 0.65491(16) 0.5563(3) 0.0418(6) Uani 1 1 d .
C2 C 0.60815(17) 0.64866(19) 0.4956(3) 0.0506(7) Uani 1 1 d .
H2 H 0.6416 0.6863 0.4255 0.061 Uiso 1 1 calc R
C3 C 0.62201(18) 0.5883(2) 0.5383(3) 0.0518(7) Uani 1 1 d .
H3 H 0.6649 0.5837 0.4972 0.062 Uiso 1 1 calc R
C4 C 0.57283(17) 0.53285(17) 0.6433(3) 0.0420(6) Uani 1 1 d .
C5 C 0.51002(15) 0.54330(16) 0.6964(3) 0.0379(6) Uani 1 1 d .
C6 C 0.52802(17) 0.72095(17) 0.5263(3) 0.0445(6) Uani 1 1 d .
H6 H 0.5572 0.7610 0.4566 0.053 Uiso 1 1 calc R
C7 C 0.58241(19) 0.46801(19) 0.6986(3) 0.0506(7) Uani 1 1 d .
H7 H 0.6245 0.4601 0.6632 0.061 Uiso 1 1 calc R
Br1 Br 0.6902(2) 0.84512(12) 0.2500 0.1874(19) Uani 0.33 2 d SP
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'
Br Br -0.2901 2.4595 '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
O1 Fe1 O2 90.69(5) . 3_565
O1 Fe1 O2 90.69(5) . 6_566
O2 Fe1 O2 178.62(11) 3_565 6_566
O1 Fe1 N1 144.63(5) . 4_666
O2 Fe1 N1 91.74(8) 3_565 4_666
O2 Fe1 N1 87.14(8) 6_566 4_666
O1 Fe1 N1 144.63(5) . .
O2 Fe1 N1 87.14(8) 3_565 .
O2 Fe1 N1 91.74(8) 6_566 .
N1 Fe1 N1 70.74(11) 4_666 .
O1 Fe1 N2 77.51(6) . .
O2 Fe1 N2 93.07(8) 3_565 .
O2 Fe1 N2 87.22(8) 6_566 .
N1 Fe1 N2 137.50(8) 4_666 .
N1 Fe1 N2 67.38(8) . .
O1 Fe1 N2 77.51(6) . 4_666
O2 Fe1 N2 87.22(8) 3_565 4_666
O2 Fe1 N2 93.07(8) 6_566 4_666
N1 Fe1 N2 67.38(8) 4_666 4_666
N1 Fe1 N2 137.50(8) . 4_666
N2 Fe1 N2 155.02(11) . 4_666
Fe1 O1 Fe1 120.0 3_565 2_665
Fe1 O1 Fe1 120.000(1) 3_565 .
Fe1 O1 Fe1 120.0 2_665 .
N2 O2 Fe1 108.84(14) . 2_665
C1 N1 C5 118.6(2) . .
C1 N1 Fe1 122.39(17) . .
C5 N1 Fe1 119.06(16) . .
C6 N2 O2 117.7(2) . .
C6 N2 Fe1 119.88(17) . .
O2 N2 Fe1 122.41(16) . .
N1 C1 C2 121.3(3) . .
N1 C1 C6 114.8(2) . .
C2 C1 C6 123.8(3) . .
C3 C2 C1 119.7(3) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C2 C3 C4 120.2(3) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 116.1(2) . .
C5 C4 C7 118.6(2) . .
C3 C4 C7 125.3(3) . .
N1 C5 C4 124.1(2) . .
N1 C5 C5 115.57(14) . 4_666
C4 C5 C5 120.30(15) . 4_666
N2 C6 C1 114.8(2) . .
N2 C6 H6 122.6 . .
C1 C6 H6 122.6 . .
C7 C7 C4 121.10(16) 4_666 .
C7 C7 H7 119.4 4_666 .
C4 C7 H7 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.9085(5) .
Fe1 O2 1.9993(18) 3_565
Fe1 O2 1.9993(19) 6_566
Fe1 N1 2.250(2) 4_666
Fe1 N1 2.250(2) .
Fe1 N2 2.366(2) .
Fe1 N2 2.366(2) 4_666
O1 Fe1 1.9085(5) 3_565
O1 Fe1 1.9085(5) 2_665
O2 N2 1.339(3) .
O2 Fe1 1.9993(18) 2_665
N1 C1 1.334(3) .
N1 C5 1.354(3) .
N2 C6 1.287(4) .
C1 C2 1.417(4) .
C1 C6 1.462(4) .
C2 C3 1.367(4) .
C2 H2 0.9500 .
C3 C4 1.411(4) .
C3 H3 0.9500 .
C4 C5 1.404(3) .
C4 C7 1.438(4) .
C5 C5 1.436(5) 4_666
C6 H6 0.9500 .
C7 C7 1.367(6) 4_666
C7 H7 0.9500 .
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_4
O2 Fe1 O1 Fe1 49.69(6) 3_565 3_565
O2 Fe1 O1 Fe1 -130.31(6) 6_566 3_565
N1 Fe1 O1 Fe1 -44.28(10) 4_666 3_565
N1 Fe1 O1 Fe1 135.72(10) . 3_565
N2 Fe1 O1 Fe1 142.69(5) . 3_565
N2 Fe1 O1 Fe1 -37.31(5) 4_666 3_565
O2 Fe1 O1 Fe1 -130.31(6) 3_565 2_665
O2 Fe1 O1 Fe1 49.69(6) 6_566 2_665
N1 Fe1 O1 Fe1 135.72(10) 4_666 2_665
N1 Fe1 O1 Fe1 -44.28(10) . 2_665
N2 Fe1 O1 Fe1 -37.31(5) . 2_665
N2 Fe1 O1 Fe1 142.69(5) 4_666 2_665
O1 Fe1 N1 C1 0.8(3) . .
O2 Fe1 N1 C1 87.9(2) 3_565 .
O2 Fe1 N1 C1 -92.9(2) 6_566 .
N1 Fe1 N1 C1 -179.2(3) 4_666 .
N2 Fe1 N1 C1 -6.61(19) . .
N2 Fe1 N1 C1 170.66(18) 4_666 .
O1 Fe1 N1 C5 -179.67(14) . .
O2 Fe1 N1 C5 -92.51(19) 3_565 .
O2 Fe1 N1 C5 86.69(19) 6_566 .
N1 Fe1 N1 C5 0.33(14) 4_666 .
N2 Fe1 N1 C5 173.0(2) . .
N2 Fe1 N1 C5 -9.8(2) 4_666 .
Fe1 O2 N2 C6 -165.3(2) 2_665 .
Fe1 O2 N2 Fe1 17.1(2) 2_665 .
O1 Fe1 N2 C6 -167.7(2) . .
O2 Fe1 N2 C6 -77.7(2) 3_565 .
O2 Fe1 N2 C6 101.0(2) 6_566 .
N1 Fe1 N2 C6 18.3(3) 4_666 .
N1 Fe1 N2 C6 7.9(2) . .
N2 Fe1 N2 C6 -167.7(2) 4_666 .
O1 Fe1 N2 O2 9.88(17) . .
O2 Fe1 N2 O2 99.90(19) 3_565 .
O2 Fe1 N2 O2 -81.44(16) 6_566 .
N1 Fe1 N2 O2 -164.15(16) 4_666 .
N1 Fe1 N2 O2 -174.5(2) . .
N2 Fe1 N2 O2 9.88(17) 4_666 .
C5 N1 C1 C2 1.4(4) . .
Fe1 N1 C1 C2 -179.0(2) . .
C5 N1 C1 C6 -174.5(2) . .
Fe1 N1 C1 C6 5.1(3) . .
N1 C1 C2 C3 -0.7(4) . .
C6 C1 C2 C3 174.8(3) . .
C1 C2 C3 C4 -0.6(5) . .
C2 C3 C4 C5 1.1(4) . .
C2 C3 C4 C7 -178.7(3) . .
C1 N1 C5 C4 -0.9(4) . .
Fe1 N1 C5 C4 179.6(2) . .
C1 N1 C5 C5 178.7(3) . 4_666
Fe1 N1 C5 C5 -0.9(4) . 4_666
C3 C4 C5 N1 -0.4(4) . .
C7 C4 C5 N1 179.4(3) . .
C3 C4 C5 C5 -179.9(3) . 4_666
C7 C4 C5 C5 -0.1(5) . 4_666
O2 N2 C6 C1 174.1(2) . .
Fe1 N2 C6 C1 -8.2(3) . .
N1 C1 C6 N2 2.3(4) . .
C2 C1 C6 N2 -173.5(3) . .
C5 C4 C7 C7 -0.4(5) . 4_666
C3 C4 C7 C7 179.5(4) . 4_666
