#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:28:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179972 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/66/7026608.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_7026608
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            'C48 H50 Cl2 N16 Ni4 O12'
_chemical_formula_weight         1348.78
_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                90.01(3)
_cell_angle_beta                 101.31(3)
_cell_angle_gamma                107.17(3)
_cell_formula_units_Z            1
_cell_length_a                   11.010(2)
_cell_length_b                   11.330(2)
_cell_length_c                   12.912(3)
_cell_measurement_reflns_used    3066
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.12
_cell_volume                     1506.1(6)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0955
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11914
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.389
_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    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.376
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.019(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         5288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0788
_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)+(0.1458P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2779
_reflns_number_gt                3066
_reflns_number_total             5288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00528b.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_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        1506.1(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7026608
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 0.95220(10) 0.82520(9) 0.03269(7) 0.0457(4) Uani 1 1 d .
Ni2 Ni 0.90918(10) 0.94992(9) 0.25300(7) 0.0465(4) Uani 1 1 d .
Cl1 Cl 0.7881(3) 0.3070(3) 0.48104(19) 0.0827(9) Uani 1 1 d .
O1 O 0.9168(6) 0.7236(5) 0.1574(4) 0.0525(14) Uani 1 1 d .
O2 O 1.0419(6) 1.0269(5) -0.1266(4) 0.0517(14) Uani 1 1 d .
O3 O 0.8029(14) 0.4318(8) 0.5084(7) 0.154(5) Uani 1 1 d .
O4 O 0.8218(11) 0.2464(7) 0.5717(5) 0.121(3) Uani 1 1 d .
O5 O 0.8654(13) 0.3011(9) 0.4078(7) 0.147(5) Uani 1 1 d .
O6 O 0.6630(13) 0.2390(15) 0.4336(10) 0.205(7) Uani 1 1 d .
N1 N 0.8565(7) 0.9078(6) 0.3819(5) 0.0490(17) Uani 1 1 d .
N2 N 0.8919(6) 0.7828(6) 0.2393(4) 0.0458(16) Uani 1 1 d .
N3 N 0.8561(8) 0.5970(6) 0.3218(5) 0.067(2) Uani 1 1 d .
H3A H 0.8694 0.5600 0.2689 0.080 Uiso 1 1 calc R
H3B H 0.8376 0.5569 0.3760 0.080 Uiso 1 1 calc R
N4 N 0.9308(7) 0.6706(6) -0.0650(4) 0.0485(17) Uani 1 1 d .
N5 N 0.9943(7) 0.9016(6) -0.1029(5) 0.0482(16) Uani 1 1 d .
N6 N 1.0593(7) 0.8802(6) -0.2593(5) 0.0536(18) Uani 1 1 d .
H6A H 1.0758 0.8394 -0.3082 0.064 Uiso 1 1 calc R
N7 N 0.7427(7) 0.7848(6) -0.0261(5) 0.0561(18) Uani 1 1 d .
N8 N 1.1586(7) 0.8602(6) 0.0948(5) 0.0512(17) Uani 1 1 d .
C1 C 0.8751(9) 0.5544(7) -0.0469(6) 0.056(2) Uani 1 1 d .
H1A H 0.8546 0.5372 0.0191 0.068 Uiso 1 1 calc R
C2 C 0.8459(10) 0.4569(8) -0.1213(7) 0.064(3) Uani 1 1 d .
H2A H 0.8069 0.3763 -0.1053 0.077 Uiso 1 1 calc R
C3 C 0.8753(10) 0.4812(8) -0.2188(7) 0.069(3) Uani 1 1 d .
H3C H 0.8560 0.4178 -0.2707 0.083 Uiso 1 1 calc R
C4 C 0.9356(10) 0.6050(8) -0.2384(6) 0.059(2) Uani 1 1 d .
H4A H 0.9584 0.6240 -0.3034 0.071 Uiso 1 1 calc R
C5 C 0.9604(8) 0.6964(7) -0.1621(6) 0.051(2) Uani 1 1 d .
C6 C 1.0076(8) 0.8283(7) -0.1779(5) 0.0449(18) Uani 1 1 d .
C8 C 0.8350(9) 0.9817(8) 0.4529(6) 0.058(2) Uani 1 1 d .
H8A H 0.8499 1.0652 0.4407 0.069 Uiso 1 1 calc R
C9 C 0.7917(11) 0.9392(9) 0.5436(6) 0.069(3) Uani 1 1 d .
H9A H 0.7743 0.9919 0.5900 0.083 Uiso 1 1 calc R
C10 C 0.7750(11) 0.8150(10) 0.5633(7) 0.073(3) Uani 1 1 d .
H10A H 0.7475 0.7839 0.6242 0.088 Uiso 1 1 calc R
C11 C 0.7989(11) 0.7403(9) 0.4937(7) 0.068(3) Uani 1 1 d .
H11A H 0.7881 0.6573 0.5062 0.081 Uiso 1 1 calc R
C12 C 0.8394(8) 0.7880(8) 0.4038(6) 0.051(2) Uani 1 1 d .
C13 C 0.8640(9) 0.7159(7) 0.3197(6) 0.054(2) Uani 1 1 d .
C14 C 1.2039(9) 0.8587(8) 0.2001(6) 0.056(2) Uani 1 1 d .
H14A H 1.1441 0.8433 0.2440 0.067 Uiso 1 1 calc R
C15 C 1.3282(9) 0.8777(9) 0.2448(7) 0.066(3) Uani 1 1 d .
H15A H 1.3529 0.8792 0.3181 0.079 Uiso 1 1 calc R
C16 C 1.4217(10) 0.8953(10) 0.1828(8) 0.074(3) Uani 1 1 d .
C17 C 1.3782(10) 0.8961(10) 0.0741(8) 0.074(3) Uani 1 1 d .
H17A H 1.4359 0.9075 0.0285 0.089 Uiso 1 1 calc R
C18 C 1.2502(9) 0.8798(8) 0.0359(7) 0.061(2) Uani 1 1 d .
H18A H 1.2235 0.8823 -0.0368 0.073 Uiso 1 1 calc R
C19 C 1.5639(12) 0.9198(15) 0.2310(10) 0.121(5) Uani 1 1 d .
H19A H 1.5754 0.9187 0.3066 0.181 Uiso 1 1 calc R
H19B H 1.6123 0.9993 0.2123 0.181 Uiso 1 1 calc R
H19C H 1.5944 0.8568 0.2048 0.181 Uiso 1 1 calc R
C20 C 0.6924(10) 0.8149(9) -0.1220(7) 0.067(3) Uani 1 1 d .
H20A H 0.7497 0.8623 -0.1610 0.080 Uiso 1 1 calc R
C21 C 0.5630(10) 0.7809(9) -0.1663(7) 0.070(3) Uani 1 1 d .
H21A H 0.5347 0.8050 -0.2333 0.084 Uiso 1 1 calc R
C22 C 0.4751(11) 0.7112(10) -0.1121(7) 0.075(3) Uani 1 1 d .
C23 C 0.5253(11) 0.6797(11) -0.0153(8) 0.086(3) Uani 1 1 d .
H23A H 0.4693 0.6325 0.0248 0.103 Uiso 1 1 calc R
C24 C 0.6565(9) 0.7156(9) 0.0248(7) 0.065(3) Uani 1 1 d .
H24A H 0.6863 0.6902 0.0909 0.078 Uiso 1 1 calc R
C25 C 0.3313(11) 0.6723(14) -0.1567(9) 0.110(5) Uani 1 1 d .
H25A H 0.3150 0.7061 -0.2243 0.165 Uiso 1 1 calc R
H25B H 0.2883 0.7023 -0.1093 0.165 Uiso 1 1 calc R
H25C H 0.2988 0.5836 -0.1648 0.165 Uiso 1 1 calc R
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'
Ni Ni 0.3393 1.1124 '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'
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 N5 170.0(2) . .
O1 Ni1 O2 86.0(2) . 2_775
N5 Ni1 O2 103.6(2) . 2_775
O1 Ni1 N4 93.1(2) . .
N5 Ni1 N4 77.5(2) . .
O2 Ni1 N4 175.7(3) 2_775 .
O1 Ni1 N8 88.6(2) . .
N5 Ni1 N8 89.1(3) . .
O2 Ni1 N8 88.7(3) 2_775 .
N4 Ni1 N8 95.5(3) . .
O1 Ni1 N7 89.5(2) . .
N5 Ni1 N7 92.7(3) . .
O2 Ni1 N7 91.6(3) 2_775 .
N4 Ni1 N7 84.1(3) . .
N8 Ni1 N7 178.0(2) . .
O2 Ni2 N2 90.6(2) 2_775 .
O2 Ni2 N6 84.4(2) 2_775 2_775
N2 Ni2 N6 174.0(3) . 2_775
O2 Ni2 N1 173.9(3) 2_775 .
N2 Ni2 N1 83.2(3) . .
N6 Ni2 N1 101.8(3) 2_775 .
O6 Cl1 O4 106.0(8) . .
O6 Cl1 O5 105.8(8) . .
O4 Cl1 O5 110.7(7) . .
O6 Cl1 O3 114.3(10) . .
O4 Cl1 O3 110.2(5) . .
O5 Cl1 O3 109.8(6) . .
N2 O1 Ni1 115.6(4) . .
N5 O2 Ni2 115.1(4) . 2_775
N5 O2 Ni1 124.3(4) . 2_775
Ni2 O2 Ni1 120.5(3) 2_775 2_775
C8 N1 C12 117.4(6) . .
C8 N1 Ni2 128.0(5) . .
C12 N1 Ni2 114.7(5) . .
C13 N2 O1 116.2(7) . .
C13 N2 Ni2 117.5(5) . .
O1 N2 Ni2 126.1(4) . .
C13 N3 H3A 120.0 . .
C13 N3 H3B 120.0 . .
H3A N3 H3B 120.0 . .
C1 N4 C5 118.7(7) . .
C1 N4 Ni1 125.6(5) . .
C5 N4 Ni1 115.0(5) . .
C6 N5 O2 109.5(6) . .
C6 N5 Ni1 117.8(5) . .
O2 N5 Ni1 131.1(5) . .
C6 N6 Ni2 111.7(5) . 2_775
C6 N6 H6A 124.1 . .
Ni2 N6 H6A 124.1 2_775 .
C24 N7 C20 114.9(8) . .
C24 N7 Ni1 122.2(6) . .
C20 N7 Ni1 122.5(6) . .
C18 N8 C14 114.5(8) . .
C18 N8 Ni1 125.1(6) . .
C14 N8 Ni1 120.3(5) . .
N4 C1 C2 123.2(7) . .
N4 C1 H1A 118.4 . .
C2 C1 H1A 118.4 . .
C3 C2 C1 118.9(8) . .
C3 C2 H2A 120.6 . .
C1 C2 H2A 120.6 . .
C2 C3 C4 118.2(8) . .
C2 C3 H3C 120.9 . .
C4 C3 H3C 120.9 . .
C5 C4 C3 119.8(7) . .
C5 C4 H4A 120.1 . .
C3 C4 H4A 120.1 . .
C4 C5 N4 121.2(7) . .
C4 C5 C6 124.3(7) . .
N4 C5 C6 114.2(7) . .
N5 C6 N6 118.8(7) . .
N5 C6 C5 114.2(6) . .
N6 C6 C5 126.9(7) . .
N1 C8 C9 122.9(8) . .
N1 C8 H8A 118.6 . .
C9 C8 H8A 118.6 . .
C8 C9 C10 118.0(8) . .
C8 C9 H9A 121.0 . .
C10 C9 H9A 121.0 . .
C11 C10 C9 119.7(8) . .
C11 C10 H10A 120.2 . .
C9 C10 H10A 120.2 . .
C10 C11 C12 119.3(9) . .
C10 C11 H11A 120.3 . .
C12 C11 H11A 120.3 . .
N1 C12 C11 122.7(8) . .
N1 C12 C13 112.4(6) . .
C11 C12 C13 124.8(8) . .
N2 C13 N3 123.1(8) . .
N2 C13 C12 111.9(7) . .
N3 C13 C12 124.9(7) . .
C15 C14 N8 124.4(8) . .
C15 C14 H14A 117.8 . .
N8 C14 H14A 117.8 . .
C14 C15 C16 120.5(9) . .
C14 C15 H15A 119.7 . .
C16 C15 H15A 119.7 . .
C17 C16 C15 116.5(9) . .
C17 C16 C19 121.5(10) . .
C15 C16 C19 121.9(10) . .
C18 C17 C16 118.9(9) . .
C18 C17 H17A 120.6 . .
C16 C17 H17A 120.6 . .
N8 C18 C17 125.2(9) . .
N8 C18 H18A 117.4 . .
C17 C18 H18A 117.4 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N7 C20 C21 124.6(9) . .
N7 C20 H20A 117.7 . .
C21 C20 H20A 117.7 . .
C20 C21 C22 119.9(9) . .
C20 C21 H21A 120.1 . .
C22 C21 H21A 120.1 . .
C23 C22 C21 116.0(10) . .
C23 C22 C25 121.9(10) . .
C21 C22 C25 122.1(9) . .
C22 C23 C24 121.6(10) . .
C22 C23 H23A 119.2 . .
C24 C23 H23A 119.2 . .
N7 C24 C23 123.1(8) . .
N7 C24 H24A 118.5 . .
C23 C24 H24A 118.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.013(5) .
Ni1 N5 2.027(6) .
Ni1 O2 2.046(5) 2_775
Ni1 N4 2.087(6) .
Ni1 N8 2.172(7) .
Ni1 N7 2.190(8) .
Ni2 O2 1.812(5) 2_775
Ni2 N2 1.852(7) .
Ni2 N6 1.851(7) 2_775
Ni2 N1 1.884(6) .
Cl1 O6 1.382(12) .
Cl1 O4 1.400(7) .
Cl1 O5 1.404(8) .
Cl1 O3 1.412(8) .
O1 N2 1.366(8) .
O2 N5 1.418(8) .
O2 Ni2 1.812(5) 2_775
O2 Ni1 2.046(5) 2_775
N1 C8 1.342(10) .
N1 C12 1.351(10) .
N2 C13 1.318(9) .
N3 C13 1.324(10) .
N3 H3A 0.8600 .
N3 H3B 0.8600 .
N4 C1 1.321(10) .
N4 C5 1.365(9) .
N5 C6 1.333(9) .
N6 C6 1.346(9) .
N6 Ni2 1.851(7) 2_775
N6 H6A 0.8600 .
N7 C24 1.324(10) .
N7 C20 1.342(10) .
N8 C18 1.346(10) .
N8 C14 1.355(10) .
C1 C2 1.383(12) .
C1 H1A 0.9300 .
C2 C3 1.369(11) .
C2 H2A 0.9300 .
C3 C4 1.410(12) .
C3 H3C 0.9300 .
C4 C5 1.359(11) .
C4 H4A 0.9300 .
C5 C6 1.459(11) .
C8 C9 1.383(11) .
C8 H8A 0.9300 .
C9 C10 1.395(13) .
C9 H9A 0.9300 .
C10 C11 1.348(13) .
C10 H10A 0.9300 .
C11 C12 1.378(11) .
C11 H11A 0.9300 .
C12 C13 1.472(11) .
C14 C15 1.329(12) .
C14 H14A 0.9300 .
C15 C16 1.395(13) .
C15 H15A 0.9300 .
C16 C17 1.392(13) .
C16 C19 1.509(15) .
C17 C18 1.355(13) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C21 1.364(13) .
C20 H20A 0.9300 .
C21 C22 1.365(13) .
C21 H21A 0.9300 .
C22 C23 1.357(13) .
C22 C25 1.504(15) .
C23 C24 1.371(13) .
C23 H23A 0.9300 .
C24 H24A 0.9300 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
