#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:53:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180113 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/11/7101149.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_7101149
loop_
_publ_author_name
'Enrique Colacio'
'Jean-Pierre Costes'
'Jose M. Dominguez-Vera'
'Ikram Ben Maimoun'
'Jose Suarez-Varela'
_publ_section_title
;
Rational design of azide-bridged bimetallic
complexes. Crystal Structure and magnetic properties of  FeIIIMFeIII
(M=NiII and CuII) trinuclear species
;
_journal_issue                   4
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b413433h
_journal_year                    2005
_chemical_formula_sum            'C46 H44 Cl4 Fe2 N24 Ni O4'
_chemical_formula_weight         1309.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.242(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.787(3)
_cell_length_b                   13.274(4)
_cell_length_c                   20.682(6)
_cell_measurement_reflns_used    1058
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      2.5
_cell_volume                     2675.5(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'WINGX V.1.64'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_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  0.0886
_diffrn_reflns_av_sigmaI/netI    0.1274
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16760
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        <1
_diffrn_standards_number         63
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS
within SAINT+package, v.6.22.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0496P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                3245
_reflns_number_total             6070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b413433h.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7101149
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
Ni Ni 0.5000 0.0000 0.5000 0.0406(3) Uani 1 2 d S
Fe Fe 0.72460(7) 0.16098(5) 0.28142(3) 0.0366(2) Uani 1 1 d .
Cl1 Cl 1.00083(15) 0.40624(11) 0.56028(7) 0.0544(4) Uani 1 1 d .
Cl2 Cl 0.69847(15) 0.49418(11) 0.53991(7) 0.0597(4) Uani 1 1 d .
N7 N 0.4880(5) 0.0149(4) 0.3928(3) 0.0639(14) Uani 1 1 d .
O1 O 1.1041(4) 0.1633(3) 0.3896(2) 0.0694(13) Uani 1 1 d .
O2 O 0.4355(4) 0.3632(3) 0.3418(2) 0.0637(12) Uani 1 1 d .
N6 N 0.5750(4) 0.0215(3) 0.3575(2) 0.0389(11) Uani 1 1 d .
N3 N 0.6313(4) 0.2646(3) 0.33691(19) 0.0345(10) Uani 1 1 d .
N2 N 0.8789(4) 0.1982(3) 0.35075(19) 0.0355(10) Uani 1 1 d .
N1 N 0.8909(4) 0.0650(3) 0.2589(2) 0.0424(11) Uani 1 1 d .
C10 C 0.8885(5) 0.3687(4) 0.4946(2) 0.0378(12) Uani 1 1 d .
N4 N 0.5158(4) 0.1636(3) 0.2390(2) 0.0400(10) Uani 1 1 d .
C12 C 0.6689(5) 0.3748(4) 0.4346(2) 0.0360(12) Uani 1 1 d .
H12 H 0.5801 0.4004 0.4294 0.043 Uiso 1 1 calc R
C8 C 0.8474(5) 0.2671(4) 0.3988(2) 0.0348(12) Uani 1 1 d .
C13 C 0.7106(5) 0.3056(4) 0.3904(2) 0.0336(12) Uani 1 1 d .
C2 C 1.0079(6) 0.0793(4) 0.2958(3) 0.0445(14) Uani 1 1 d .
N11 N 0.8586(5) 0.2659(4) 0.1810(2) 0.0531(13) Uani 1 1 d .
N9 N 0.5722(5) 0.1446(4) 0.5108(3) 0.0521(13) Uani 1 1 d .
N5 N 0.6612(5) 0.0257(3) 0.3230(2) 0.0487(12) Uani 1 1 d .
N8 N 0.7033(5) -0.0416(4) 0.5111(3) 0.0536(14) Uani 1 1 d .
N10 N 0.7572(5) 0.2391(4) 0.2023(2) 0.0519(13) Uani 1 1 d .
C19 C 0.4637(6) 0.1055(4) 0.1889(3) 0.0477(14) Uani 1 1 d .
H19 H 0.5166 0.0530 0.1748 0.057 Uiso 1 1 calc R
C9 C 0.9339(5) 0.3011(4) 0.4510(2) 0.0360(12) Uani 1 1 d .
H9 H 1.0238 0.2779 0.4567 0.043 Uiso 1 1 calc R
C7 C 1.0027(6) 0.1526(4) 0.3513(3) 0.0439(14) Uani 1 1 d .
C11 C 0.7569(5) 0.4062(4) 0.4861(2) 0.0373(12) Uani 1 1 d .
C18 C 0.3352(6) 0.1215(4) 0.1582(3) 0.0552(16) Uani 1 1 d .
H18 H 0.3011 0.0806 0.1240 0.066 Uiso 1 1 calc R
C23 C 0.3381(7) 0.2190(5) 0.5172(3) 0.0698(19) Uani 1 1 d .
H23A H 0.2933 0.2765 0.5351 0.084 Uiso 1 1 calc R
H23B H 0.3370 0.2296 0.4708 0.084 Uiso 1 1 calc R
C14 C 0.5016(5) 0.2956(4) 0.3178(3) 0.0412(13) Uani 1 1 d .
C22 C 0.4862(7) 0.2164(5) 0.5461(3) 0.0674(19) Uani 1 1 d .
H22A H 0.5249 0.2836 0.5445 0.081 Uiso 1 1 calc R
H22B H 0.4890 0.1966 0.5914 0.081 Uiso 1 1 calc R
C20 C 0.7845(6) 0.0516(5) 0.5059(3) 0.0644(18) Uani 1 1 d .
H20A H 0.7901 0.0687 0.4606 0.077 Uiso 1 1 calc R
H20B H 0.8768 0.0422 0.5263 0.077 Uiso 1 1 calc R
C6 C 0.8870(6) -0.0021(4) 0.2100(3) 0.0574(16) Uani 1 1 d .
H6 H 0.8046 -0.0124 0.1847 0.069 Uiso 1 1 calc R
C3 C 1.1263(6) 0.0276(4) 0.2843(3) 0.0575(16) Uani 1 1 d .
H3 H 1.2075 0.0383 0.3105 0.069 Uiso 1 1 calc R
C4 C 1.1219(7) -0.0399(5) 0.2336(3) 0.0676(19) Uani 1 1 d .
H4 H 1.2006 -0.0746 0.2247 0.081 Uiso 1 1 calc R
C17 C 0.2579(6) 0.1994(5) 0.1792(3) 0.0617(17) Uani 1 1 d .
H17 H 0.1712 0.2124 0.1587 0.074 Uiso 1 1 calc R
C15 C 0.4385(5) 0.2376(4) 0.2597(3) 0.0398(13) Uani 1 1 d .
C21 C 0.7128(6) 0.1344(5) 0.5397(3) 0.0653(18) Uani 1 1 d .
H21A H 0.7130 0.1188 0.5855 0.078 Uiso 1 1 calc R
H21B H 0.7614 0.1975 0.5356 0.078 Uiso 1 1 calc R
C16 C 0.3095(6) 0.2583(4) 0.2310(3) 0.0544(16) Uani 1 1 d .
H16 H 0.2580 0.3108 0.2460 0.065 Uiso 1 1 calc R
C5 C 1.0008(7) -0.0557(5) 0.1962(3) 0.0649(19) Uani 1 1 d .
H5 H 0.9958 -0.1018 0.1622 0.078 Uiso 1 1 calc R
N12 N 0.9549(6) 0.2965(5) 0.1590(3) 0.088(2) Uani 1 1 d .
C24 C 0.7444(6) -0.1264(5) 0.4714(3) 0.0647(18) Uani 1 1 d .
H24A H 0.8410 -0.1406 0.4820 0.078 Uiso 1 1 calc R
H24B H 0.7312 -0.1081 0.4258 0.078 Uiso 1 1 calc R
H8 H 0.716(4) -0.061(3) 0.546(2) 0.022(14) Uiso 1 1 d .
H91 H 0.573(6) 0.172(4) 0.470(3) 0.08(2) Uiso 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 '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
N9 Ni N9 180.000(1) . 3_656
N9 Ni N8 94.6(2) . 3_656
N9 Ni N8 85.4(2) 3_656 3_656
N9 Ni N8 85.4(2) . .
N9 Ni N8 94.6(2) 3_656 .
N8 Ni N8 180.000(1) 3_656 .
N9 Ni N7 89.3(2) . 3_656
N9 Ni N7 90.7(2) 3_656 3_656
N8 Ni N7 95.6(2) 3_656 3_656
N8 Ni N7 84.4(2) . 3_656
N9 Ni N7 90.7(2) . .
N9 Ni N7 89.3(2) 3_656 .
N8 Ni N7 84.4(2) 3_656 .
N8 Ni N7 95.6(2) . .
N7 Ni N7 180.0 3_656 .
N10 Fe N2 106.71(18) . .
N10 Fe N3 102.94(18) . .
N2 Fe N3 77.55(15) . .
N10 Fe N5 148.79(19) . .
N2 Fe N5 98.38(17) . .
N3 Fe N5 100.32(16) . .
N10 Fe N4 82.73(17) . .
N2 Fe N4 153.61(16) . .
N3 Fe N4 76.31(16) . .
N5 Fe N4 82.87(17) . .
N10 Fe N1 87.05(17) . .
N2 Fe N1 76.73(17) . .
N3 Fe N1 154.14(17) . .
N5 Fe N1 80.85(16) . .
N4 Fe N1 129.10(17) . .
N6 N7 Ni 130.8(4) . .
N5 N6 N7 178.4(6) . .
C14 N3 C13 123.2(4) . .
C14 N3 Fe 119.4(3) . .
C13 N3 Fe 117.3(3) . .
C7 N2 C8 122.6(4) . .
C7 N2 Fe 120.0(4) . .
C8 N2 Fe 117.2(3) . .
C2 N1 C6 119.4(5) . .
C2 N1 Fe 114.8(3) . .
C6 N1 Fe 125.8(4) . .
C9 C10 C11 120.5(5) . .
C9 C10 Cl1 118.7(4) . .
C11 C10 Cl1 120.8(4) . .
C15 N4 C19 118.7(5) . .
C15 N4 Fe 115.2(3) . .
C19 N4 Fe 125.5(4) . .
C11 C12 C13 120.9(5) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C9 C8 N2 127.3(5) . .
C9 C8 C13 118.5(5) . .
N2 C8 C13 114.2(4) . .
C12 C13 N3 127.2(4) . .
C12 C13 C8 119.1(5) . .
N3 C13 C8 113.7(4) . .
N1 C2 C3 121.3(5) . .
N1 C2 C7 116.2(5) . .
C3 C2 C7 122.5(6) . .
N12 N11 N10 176.6(6) . .
C21 N9 C22 114.2(5) . .
C21 N9 Ni 105.2(4) . .
C22 N9 Ni 116.4(4) . .
C21 N9 H91 109(4) . .
C22 N9 H91 105(4) . .
Ni N9 H91 107(4) . .
N6 N5 Fe 123.5(4) . .
C24 N8 C20 115.0(5) . .
C24 N8 Ni 117.0(4) . .
C20 N8 Ni 106.7(4) . .
C24 N8 H8 104(4) . .
C20 N8 H8 108(4) . .
Ni N8 H8 105(3) . .
N11 N10 Fe 132.1(4) . .
N4 C19 C18 122.0(5) . .
N4 C19 H19 119.0 . .
C18 C19 H19 119.0 . .
C10 C9 C8 120.8(5) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
O1 C7 N2 128.8(5) . .
O1 C7 C2 119.1(5) . .
N2 C7 C2 112.0(5) . .
C12 C11 C10 120.2(5) . .
C12 C11 Cl2 118.6(4) . .
C10 C11 Cl2 121.2(4) . .
C19 C18 C17 118.6(5) . .
C19 C18 H18 120.7 . .
C17 C18 H18 120.7 . .
C24 C23 C22 115.3(5) 3_656 .
C24 C23 H23A 108.4 3_656 .
C22 C23 H23A 108.4 . .
C24 C23 H23B 108.4 3_656 .
C22 C23 H23B 108.4 . .
H23A C23 H23B 107.5 . .
O2 C14 N3 127.8(5) . .
O2 C14 C15 119.9(5) . .
N3 C14 C15 112.3(4) . .
N9 C22 C23 112.3(5) . .
N9 C22 H22A 109.1 . .
C23 C22 H22A 109.1 . .
N9 C22 H22B 109.1 . .
C23 C22 H22B 109.1 . .
H22A C22 H22B 107.9 . .
N8 C20 C21 107.4(4) . .
N8 C20 H20A 110.2 . .
C21 C20 H20A 110.2 . .
N8 C20 H20B 110.2 . .
C21 C20 H20B 110.2 . .
H20A C20 H20B 108.5 . .
N1 C6 C5 122.0(6) . .
N1 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
C4 C3 C2 119.0(6) . .
C4 C3 H3 120.5 . .
C2 C3 H3 120.5 . .
C5 C4 C3 119.6(6) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C18 C17 C16 119.8(5) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
N4 C15 C16 122.3(5) . .
N4 C15 C14 115.4(4) . .
C16 C15 C14 122.3(5) . .
N9 C21 C20 109.8(5) . .
N9 C21 H21A 109.7 . .
C20 C21 H21A 109.7 . .
N9 C21 H21B 109.7 . .
C20 C21 H21B 109.7 . .
H21A C21 H21B 108.2 . .
C15 C16 C17 118.5(5) . .
C15 C16 H16 120.7 . .
C17 C16 H16 120.7 . .
C4 C5 C6 118.7(6) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.7 . .
N8 C24 C23 111.2(5) . 3_656
N8 C24 H24A 109.4 . .
C23 C24 H24A 109.4 3_656 .
N8 C24 H24B 109.4 . .
C23 C24 H24B 109.4 3_656 .
H24A C24 H24B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni N9 2.050(5) .
Ni N9 2.050(5) 3_656
Ni N8 2.057(5) 3_656
Ni N8 2.057(5) .
Ni N7 2.218(5) 3_656
Ni N7 2.218(5) .
Fe N10 1.988(4) .
Fe N2 2.046(4) .
Fe N3 2.057(4) .
Fe N5 2.109(4) .
Fe N4 2.149(4) .
Fe N1 2.152(4) .
Cl1 C10 1.741(5) .
Cl2 C11 1.745(5) .
N7 N6 1.175(6) .
O1 C7 1.220(6) .
O2 C14 1.236(6) .
N6 N5 1.154(5) .
N3 C14 1.359(6) .
N3 C13 1.402(6) .
N2 C7 1.353(6) .
N2 C8 1.406(6) .
N1 C2 1.331(6) .
N1 C6 1.344(7) .
C10 C9 1.373(7) .
C10 C11 1.377(7) .
N4 C15 1.334(6) .
N4 C19 1.354(6) .
C12 C11 1.371(6) .
C12 C13 1.384(6) .
C12 H12 0.9300 .
C8 C9 1.385(7) .
C8 C13 1.429(6) .
C2 C3 1.386(7) .
C2 C7 1.508(7) .
N11 N12 1.157(6) .
N11 N10 1.177(6) .
N9 C21 1.455(7) .
N9 C22 1.505(7) .
N9 H91 0.93(6) .
N8 C24 1.471(7) .
N8 C20 1.479(7) .
N8 H8 0.77(4) .
C19 C18 1.372(7) .
C19 H19 0.9300 .
C9 H9 0.9300 .
C18 C17 1.374(7) .
C18 H18 0.9300 .
C23 C24 1.501(8) 3_656
C23 C22 1.517(8) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C14 C15 1.511(7) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C20 C21 1.510(8) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C6 C5 1.374(7) .
C6 H6 0.9300 .
C3 C4 1.378(8) .
C3 H3 0.9300 .
C4 C5 1.370(8) .
C4 H4 0.9300 .
C17 C16 1.384(7) .
C17 H17 0.9300 .
C15 C16 1.373(6) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C16 H16 0.9300 .
C5 H5 0.9300 .
C24 C23 1.501(8) 3_656
C24 H24A 0.9700 .
C24 H24B 0.9700 .
