#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:28:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179972 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/66/7026607.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_7026607
loop_
_publ_author_name
'Kou, Hui-Zhong'
'An, Guang-Yu'
'Ji, Cong-Min'
'Wang, Bing-Wu'
'Cui, Ai-Li'
_publ_section_title
;
 Ferromagnetic coupling in oximato-bridged multi-decker Ni(II) clusters.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9604
_journal_page_last               9610
_journal_paper_doi               10.1039/c0dt00528b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C44 H42 Cl2 N16 Ni4 O12'
_chemical_formula_weight         1292.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.07(3)
_cell_angle_beta                 99.39(3)
_cell_angle_gamma                103.55(3)
_cell_formula_units_Z            1
_cell_length_a                   10.586(2)
_cell_length_b                   10.925(2)
_cell_length_c                   11.471(2)
_cell_measurement_reflns_used    4461
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.09
_cell_volume                     1271.4(5)
_computing_cell_refinement       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_collection       'crystalstructure 3.6.0 (Rigaku, 2004)'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XP (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.77
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID 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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12573
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.642
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSCOR; Higashi, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0359
_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)+(0.0518P)²+0.3856P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                4461
_reflns_number_total             5769
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00528b.txt
_cod_data_source_block           1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1271.4(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7026607
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ni1 Ni 0.45461(3) 0.99927(3) 0.16503(3) 0.03413(11) Uani 1 1 d .
Ni2 Ni 0.39021(3) 1.26960(3) 0.07340(3) 0.03484(11) Uani 1 1 d .
Cl1 Cl 0.81851(8) 0.60333(7) 0.35080(7) 0.05133(19) Uani 1 1 d .
O1 O 0.40981(19) 1.11964(19) 0.27785(16) 0.0422(4) Uani 1 1 d .
O2 O 0.46256(18) 1.13828(18) 0.04605(16) 0.0381(4) Uani 1 1 d .
N1 N 0.2962(2) 1.3887(2) 0.1077(2) 0.0406(5) Uani 1 1 d .
N2 N 0.3623(2) 1.2124(2) 0.2220(2) 0.0387(5) Uani 1 1 d .
N3 N 0.2628(3) 1.2346(3) 0.3857(2) 0.0562(7) Uani 1 1 d .
H3B H 0.2900 1.1732 0.4197 0.067 Uiso 1 1 calc R
H3C H 0.2166 1.2741 0.4198 0.067 Uiso 1 1 calc R
N6 N 0.4298(2) 1.3197(2) -0.0720(2) 0.0423(5) Uani 1 1 d .
H6 H 0.4158 1.3875 -0.1041 0.051 Uiso 1 1 calc R
N8 N 0.6605(2) 1.0741(2) 0.2493(2) 0.0402(5) Uani 1 1 d .
C1 C 0.2628(3) 1.4795(3) 0.0387(3) 0.0504(7) Uani 1 1 d .
H1 H 0.2958 1.4942 -0.0316 0.061 Uiso 1 1 calc R
C2 C 0.1811(3) 1.5517(3) 0.0690(3) 0.0605(9) Uani 1 1 d .
H2 H 0.1598 1.6138 0.0195 0.073 Uiso 1 1 calc R
C3 C 0.1318(3) 1.5313(3) 0.1719(3) 0.0621(9) Uani 1 1 d .
H3A H 0.0760 1.5790 0.1925 0.074 Uiso 1 1 calc R
C4 C 0.1653(3) 1.4395(3) 0.2455(3) 0.0533(8) Uani 1 1 d .
H4 H 0.1330 1.4250 0.3162 0.064 Uiso 1 1 calc R
C5 C 0.2484(3) 1.3692(3) 0.2117(3) 0.0415(6) Uani 1 1 d .
C6 C 0.2928(3) 1.2692(3) 0.2774(3) 0.0412(6) Uani 1 1 d .
O3 O 0.8073(3) 0.7312(2) 0.3449(3) 0.0871(9) Uani 1 1 d .
C18 C 0.7380(3) 1.0013(3) 0.2993(3) 0.0550(8) Uani 1 1 d .
H18 H 0.7096 0.9147 0.2841 0.066 Uiso 1 1 calc R
O6 O 0.7791(4) 0.5557(3) 0.4556(3) 0.1010(11) Uani 1 1 d .
C19 C 0.8568(3) 1.0463(4) 0.3715(4) 0.0724(11) Uani 1 1 d .
H19 H 0.9059 0.9913 0.4054 0.087 Uiso 1 1 calc R
C22 C 0.7081(3) 1.1979(3) 0.2680(3) 0.0492(7) Uani 1 1 d .
H22 H 0.6583 1.2512 0.2313 0.059 Uiso 1 1 calc R
C21 C 0.8273(3) 1.2520(3) 0.3386(4) 0.0674(10) Uani 1 1 d .
H21 H 0.8562 1.3391 0.3492 0.081 Uiso 1 1 calc R
C20 C 0.9021(4) 1.1742(4) 0.3930(4) 0.0753(12) Uani 1 1 d .
H20 H 0.9814 1.2073 0.4430 0.090 Uiso 1 1 calc R
O5 O 0.7372(4) 0.5304(3) 0.2545(3) 0.1301(16) Uani 1 1 d .
C17 C 0.1975(3) 0.8995(3) -0.0049(3) 0.0537(8) Uani 1 1 d .
H17 H 0.2552 0.9092 -0.0590 0.064 Uiso 1 1 calc R
C13 C 0.1606(3) 0.9159(3) 0.1832(3) 0.0573(8) Uani 1 1 d .
H13 H 0.1925 0.9390 0.2625 0.069 Uiso 1 1 calc R
C14 C 0.0285(3) 0.8667(4) 0.1500(4) 0.0723(11) Uani 1 1 d .
H14 H -0.0274 0.8553 0.2059 0.087 Uiso 1 1 calc R
O4 O 0.9500(3) 0.5956(4) 0.3545(4) 0.1276(14) Uani 1 1 d .
C16 C 0.0661(4) 0.8519(4) -0.0446(4) 0.0775(12) Uani 1 1 d .
H16 H 0.0357 0.8315 -0.1246 0.093 Uiso 1 1 calc R
C15 C -0.0204(4) 0.8343(4) 0.0336(5) 0.0787(13) Uani 1 1 d .
H15 H -0.1100 0.8012 0.0083 0.094 Uiso 1 1 calc R
N7 N 0.2462(2) 0.9326(2) 0.1080(2) 0.0414(5) Uani 1 1 d .
C11 C 0.5218(2) 1.2500(2) -0.2399(2) 0.0369(6) Uani 1 1 d .
C12 C 0.4830(2) 1.2377(2) -0.1215(2) 0.0349(5) Uani 1 1 d .
C10 C 0.5254(3) 1.3562(3) -0.3043(3) 0.0464(7) Uani 1 1 d .
H10 H 0.5037 1.4261 -0.2740 0.056 Uiso 1 1 calc R
C8 C 0.5923(3) 1.2524(4) -0.4575(3) 0.0613(9) Uani 1 1 d .
H8 H 0.6167 1.2512 -0.5317 0.074 Uiso 1 1 calc R
C7 C 0.5861(3) 1.1489(3) -0.3890(3) 0.0525(8) Uani 1 1 d .
H7 H 0.6054 1.0775 -0.4190 0.063 Uiso 1 1 calc R
C9 C 0.5619(3) 1.3579(3) -0.4150(3) 0.0578(8) Uani 1 1 d .
H9 H 0.5657 1.4291 -0.4599 0.069 Uiso 1 1 calc R
N5 N 0.5040(2) 1.1384(2) -0.06469(19) 0.0341(5) Uani 1 1 d .
N4 N 0.5535(2) 1.1461(2) -0.2810(2) 0.0397(5) 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'
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'
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
O1 Ni1 O2 87.09(8) . .
O1 Ni1 N5 173.43(8) . 2_675
O2 Ni1 N5 99.44(8) . 2_675
O1 Ni1 N4 94.85(9) . 2_675
O2 Ni1 N4 178.01(8) . 2_675
N5 Ni1 N4 78.62(9) 2_675 2_675
O1 Ni1 N7 86.62(9) . .
O2 Ni1 N7 91.08(9) . .
N5 Ni1 N7 92.46(9) 2_675 .
N4 Ni1 N7 88.59(9) 2_675 .
O1 Ni1 N8 85.85(9) . .
O2 Ni1 N8 92.74(9) . .
N5 Ni1 N8 94.54(9) 2_675 .
N4 Ni1 N8 87.86(9) 2_675 .
N7 Ni1 N8 171.37(9) . .
O2 Ni2 N6 84.39(9) . .
O2 Ni2 N2 91.30(9) . .
N6 Ni2 N2 175.09(10) . .
O2 Ni2 N1 172.16(9) . .
N6 Ni2 N1 100.89(11) . .
N2 Ni2 N1 83.65(10) . .
O6 Cl1 O5 109.2(3) . .
O6 Cl1 O4 107.6(2) . .
O5 Cl1 O4 110.1(3) . .
O6 Cl1 O3 108.07(19) . .
O5 Cl1 O3 110.7(2) . .
O4 Cl1 O3 111.2(2) . .
N2 O1 Ni1 112.89(15) . .
N5 O2 Ni2 114.28(15) . .
N5 O2 Ni1 127.09(15) . .
Ni2 O2 Ni1 118.15(9) . .
C1 N1 C5 118.3(2) . .
C1 N1 Ni2 128.0(2) . .
C5 N1 Ni2 113.39(18) . .
C6 N2 O1 117.6(2) . .
C6 N2 Ni2 116.5(2) . .
O1 N2 Ni2 125.87(17) . .
C6 N3 H3B 120.0 . .
C6 N3 H3C 120.0 . .
H3B N3 H3C 120.0 . .
C12 N6 Ni2 111.45(19) . .
C12 N6 H6 124.3 . .
Ni2 N6 H6 124.3 . .
C22 N8 C18 116.0(3) . .
C22 N8 Ni1 120.1(2) . .
C18 N8 Ni1 123.2(2) . .
N1 C1 C2 122.2(3) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C3 C2 C1 119.6(3) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C2 C3 C4 119.7(3) . .
C2 C3 H3A 120.2 . .
C4 C3 H3A 120.2 . .
C3 C4 C5 118.7(3) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
N1 C5 C4 121.5(3) . .
N1 C5 C6 112.5(2) . .
C4 C5 C6 126.0(3) . .
N2 C6 N3 122.4(3) . .
N2 C6 C5 113.7(3) . .
N3 C6 C5 123.9(3) . .
N8 C18 C19 124.1(3) . .
N8 C18 H18 118.0 . .
C19 C18 H18 118.0 . .
C18 C19 C20 119.0(3) . .
C18 C19 H19 120.5 . .
C20 C19 H19 120.5 . .
N8 C22 C21 123.9(3) . .
N8 C22 H22 118.0 . .
C21 C22 H22 118.0 . .
C20 C21 C22 118.6(3) . .
C20 C21 H21 120.7 . .
C22 C21 H21 120.7 . .
C19 C20 C21 118.4(3) . .
C19 C20 H20 120.8 . .
C21 C20 H20 120.8 . .
N7 C17 C16 122.7(3) . .
N7 C17 H17 118.6 . .
C16 C17 H17 118.6 . .
N7 C13 C14 123.5(3) . .
N7 C13 H13 118.3 . .
C14 C13 H13 118.3 . .
C13 C14 C15 119.0(4) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
C15 C16 C17 119.8(4) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C14 C15 C16 118.1(3) . .
C14 C15 H15 120.9 . .
C16 C15 H15 120.9 . .
C17 N7 C13 116.9(3) . .
C17 N7 Ni1 120.6(2) . .
C13 N7 Ni1 122.4(2) . .
N4 C11 C10 122.1(3) . .
N4 C11 C12 114.3(2) . .
C10 C11 C12 123.6(3) . .
N5 C12 N6 120.1(2) . .
N5 C12 C11 115.6(2) . .
N6 C12 C11 124.2(2) . .
C11 C10 C9 119.1(3) . .
C11 C10 H10 120.4 . .
C9 C10 H10 120.4 . .
C7 C8 C9 119.2(3) . .
C7 C8 H8 120.4 . .
C9 C8 H8 120.4 . .
N4 C7 C8 122.9(3) . .
N4 C7 H7 118.6 . .
C8 C7 H7 118.6 . .
C8 C9 C10 118.9(3) . .
C8 C9 H9 120.6 . .
C10 C9 H9 120.6 . .
C12 N5 O2 109.7(2) . .
C12 N5 Ni1 115.49(18) . 2_675
O2 N5 Ni1 132.90(16) . 2_675
C7 N4 C11 117.8(3) . .
C7 N4 Ni1 127.7(2) . 2_675
C11 N4 Ni1 114.56(18) . 2_675
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.029(2) .
Ni1 O2 2.0393(19) .
Ni1 N5 2.061(2) 2_675
Ni1 N4 2.068(2) 2_675
Ni1 N7 2.145(2) .
Ni1 N8 2.197(2) .
Ni2 O2 1.8264(19) .
Ni2 N6 1.839(2) .
Ni2 N2 1.862(2) .
Ni2 N1 1.889(2) .
Cl1 O6 1.398(3) .
Cl1 O5 1.401(3) .
Cl1 O4 1.408(3) .
Cl1 O3 1.430(3) .
O1 N2 1.351(3) .
O2 N5 1.410(3) .
N1 C1 1.346(4) .
N1 C5 1.368(4) .
N2 C6 1.302(3) .
N3 C6 1.364(4) .
N3 H3B 0.8600 .
N3 H3C 0.8600 .
N6 C12 1.335(3) .
N6 H6 0.8600 .
N8 C22 1.333(4) .
N8 C18 1.337(4) .
C1 C2 1.381(4) .
C1 H1 0.9300 .
C2 C3 1.365(5) .
C2 H2 0.9300 .
C3 C4 1.384(5) .
C3 H3A 0.9300 .
C4 C5 1.393(4) .
C4 H4 0.9300 .
C5 C6 1.453(4) .
C18 C19 1.370(4) .
C18 H18 0.9300 .
C19 C20 1.374(5) .
C19 H19 0.9300 .
C22 C21 1.383(5) .
C22 H22 0.9300 .
C21 C20 1.377(5) .
C21 H21 0.9300 .
C20 H20 0.9300 .
C17 N7 1.329(4) .
C17 C16 1.366(5) .
C17 H17 0.9300 .
C13 N7 1.334(4) .
C13 C14 1.364(5) .
C13 H13 0.9300 .
C14 C15 1.365(6) .
C14 H14 0.9300 .
C16 C15 1.366(6) .
C16 H16 0.9300 .
C15 H15 0.9300 .
C11 N4 1.361(4) .
C11 C10 1.373(4) .
C11 C12 1.479(4) .
C12 N5 1.311(3) .
C10 C9 1.385(4) .
C10 H10 0.9300 .
C8 C7 1.373(5) .
C8 C9 1.376(5) .
C8 H8 0.9300 .
C7 N4 1.338(4) .
C7 H7 0.9300 .
C9 H9 0.9300 .
N5 Ni1 2.061(2) 2_675
N4 Ni1 2.068(2) 2_675
