#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:16:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179807 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/03/7010374.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_7010374
loop_
_publ_author_name
'Bu, Xian-He'
'Du, Miao'
'Zhang, Lei'
'Liao, Dai-Zheng'
'Tang, Jin-Kui'
'Zhang, Ruo-Hua'
'Shionoya, Mitsuhiko'
_publ_section_title
;
 Novel nickel(II) complexes with diazamesocyclic ligands functionalized
 by additional phenol donor pendant(s): synthesis, characterization,
 crystal structures and magnetic properties
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              593
_journal_paper_doi               10.1039/b008297j
_journal_year                    2001
_chemical_formula_sum            'C26 H39 N10 Ni2 O2.5'
_chemical_formula_weight         649.35
_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                 98.851(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.311(2)
_cell_length_b                   16.542(3)
_cell_length_c                   13.407(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2916.9(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11942
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1374
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0569
_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)+(0.0877P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1561
_reflns_number_gt                3086
_reflns_number_total             5135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008297j.txt
_cod_data_source_block           1
_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_cell_volume        2916.8(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7010374
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.03669(5) 0.08905(4) 0.51973(4) 0.0298(2) Uani 1 1 d . . .
O1 O -0.0324(3) 0.0184(2) 0.4083(2) 0.0354(8) Uani 1 1 d . . .
O2 O 0.5653(3) 0.0293(2) -0.0493(3) 0.0514(10) Uani 1 1 d . . .
Ni2 Ni 0.49667(5) 0.08161(4) 0.05612(5) 0.0404(2) Uani 1 1 d . . .
O3 O -0.5000 0.0000 0.5000 0.30(3) Uani 0.50 2 d SP . .
O3' O -0.4197(9) 0.0210(10) 0.6268(11) 0.202(6) Uani 0.75 1 d P . .
C10 C -0.0345(4) 0.1851(3) 0.3405(4) 0.0385(13) Uani 1 1 d . . .
H10A H -0.0943 0.1881 0.3736 0.046 Uiso 1 1 calc R . .
H10B H -0.0328 0.2335 0.3000 0.046 Uiso 1 1 calc R . .
N11 N 0.0590(3) 0.1835(2) 0.4203(3) 0.0348(10) Uani 1 1 d . . .
C11 C -0.0442(4) 0.1127(3) 0.2719(4) 0.0334(12) Uani 1 1 d . . .
N12 N 0.1691(3) 0.1311(3) 0.6041(3) 0.0400(11) Uani 1 1 d . . .
H12B H 0.1817 0.0996 0.6603 0.048 Uiso 1 1 calc R . .
C12 C -0.0609(4) 0.1269(3) 0.1673(4) 0.0425(14) Uani 1 1 d . . .
H12A H -0.0625 0.1798 0.1437 0.051 Uiso 1 1 calc R . .
N13 N -0.0749(4) 0.1453(3) 0.5793(4) 0.0479(12) Uani 1 1 d . . .
C13 C -0.0749(5) 0.0642(4) 0.0992(4) 0.0493(16) Uani 1 1 d . . .
H13B H -0.0864 0.0747 0.0302 0.059 Uiso 1 1 calc R . .
N14 N -0.1608(5) 0.1290(3) 0.5517(4) 0.0593(14) Uani 1 1 d . . .
C14 C -0.0717(4) -0.0140(3) 0.1340(4) 0.0454(14) Uani 1 1 d . . .
H14A H -0.0808 -0.0567 0.0884 0.054 Uiso 1 1 calc R . .
C15 C -0.0550(4) -0.0296(3) 0.2377(4) 0.0416(14) Uani 1 1 d . . .
H15A H -0.0517 -0.0828 0.2606 0.050 Uiso 1 1 calc R . .
N15 N -0.2450(6) 0.1129(6) 0.5292(7) 0.124(3) Uani 1 1 d . . .
C16 C -0.0431(4) 0.0336(3) 0.3071(3) 0.0321(12) Uani 1 1 d . . .
C21 C 0.0589(4) 0.2634(3) 0.4710(4) 0.0430(14) Uani 1 1 d . . .
H21A H -0.0035 0.2687 0.4995 0.052 Uiso 1 1 calc R . .
H21B H 0.0592 0.3056 0.4208 0.052 Uiso 1 1 calc R . .
N21 N 0.4900(4) 0.1022(3) 0.2064(4) 0.0591(14) Uani 1 1 d . . .
H21C H 0.4493 0.0636 0.2274 0.071 Uiso 1 1 calc R . .
C22 C 0.1486(5) 0.2766(3) 0.5543(4) 0.0521(16) Uani 1 1 d . . .
H22A H 0.2105 0.2764 0.5244 0.062 Uiso 1 1 calc R . .
H22B H 0.1422 0.3297 0.5833 0.062 Uiso 1 1 calc R . .
N22 N 0.5861(4) 0.1855(3) 0.0625(4) 0.0565(13) Uani 1 1 d . . .
C23 C 0.1593(4) 0.2148(3) 0.6384(4) 0.0468(15) Uani 1 1 d . . .
H23A H 0.2187 0.2281 0.6871 0.056 Uiso 1 1 calc R . .
H23B H 0.1003 0.2183 0.6727 0.056 Uiso 1 1 calc R . .
N23 N 0.3740(5) 0.1401(4) -0.0220(5) 0.086(2) Uani 1 1 d . . .
C24 C 0.2548(5) 0.1186(4) 0.5463(4) 0.0572(17) Uani 1 1 d . . .
H24A H 0.2948 0.0726 0.5742 0.069 Uiso 1 1 calc R . .
H24B H 0.2985 0.1659 0.5541 0.069 Uiso 1 1 calc R . .
N24 N 0.3454(5) 0.1305(4) -0.1064(5) 0.0707(17) Uani 1 1 d . . .
C25 C 0.2182(5) 0.1039(4) 0.4329(4) 0.0550(17) Uani 1 1 d . . .
H25A H 0.2776 0.0964 0.4000 0.066 Uiso 1 1 calc R . .
H25B H 0.1801 0.0537 0.4259 0.066 Uiso 1 1 calc R . .
N25 N 0.3154(6) 0.1233(5) -0.1880(6) 0.121(3) Uani 1 1 d . . .
C26 C 0.1537(4) 0.1686(4) 0.3777(4) 0.0464(15) Uani 1 1 d . . .
H26A H 0.1927 0.2183 0.3804 0.056 Uiso 1 1 calc R . .
H26B H 0.1362 0.1532 0.3074 0.056 Uiso 1 1 calc R . .
C30 C 0.6061(5) 0.2014(4) -0.0432(5) 0.0643(18) Uani 1 1 d . . .
H30A H 0.5412 0.2056 -0.0871 0.077 Uiso 1 1 calc R . .
H30B H 0.6397 0.2534 -0.0440 0.077 Uiso 1 1 calc R . .
C31 C 0.6691(4) 0.1397(4) -0.0863(4) 0.0417(13) Uani 1 1 d . . .
C32 C 0.7509(4) 0.1668(4) -0.1309(4) 0.0550(16) Uani 1 1 d . . .
H32A H 0.7663 0.2216 -0.1302 0.066 Uiso 1 1 calc R . .
C33 C 0.8101(5) 0.1122(5) -0.1766(5) 0.0624(18) Uani 1 1 d . . .
H33A H 0.8629 0.1310 -0.2085 0.075 Uiso 1 1 calc R . .
C34 C 0.7902(5) 0.0314(5) -0.1743(5) 0.0617(18) Uani 1 1 d . . .
H34A H 0.8304 -0.0050 -0.2035 0.074 Uiso 1 1 calc R . .
C35 C 0.7110(4) 0.0038(4) -0.1290(4) 0.0534(16) Uani 1 1 d . . .
H35A H 0.7002 -0.0516 -0.1257 0.064 Uiso 1 1 calc R . .
C36 C 0.6457(4) 0.0569(4) -0.0875(4) 0.0437(14) Uani 1 1 d . . .
C41 C 0.4453(5) 0.1817(4) 0.2228(5) 0.0623(18) Uani 1 1 d . . .
H41A H 0.3804 0.1862 0.1790 0.075 Uiso 1 1 calc R . .
H41B H 0.4324 0.1845 0.2919 0.075 Uiso 1 1 calc R . .
C42 C 0.5076(6) 0.2497(5) 0.2043(5) 0.080(2) Uani 1 1 d . . .
H42A H 0.5713 0.2463 0.2503 0.096 Uiso 1 1 calc R . .
H42B H 0.4736 0.2988 0.2202 0.096 Uiso 1 1 calc R . .
C43 C 0.5320(6) 0.2567(5) 0.0943(6) 0.077(2) Uani 1 1 d . . .
H43A H 0.4688 0.2637 0.0483 0.092 Uiso 1 1 calc R . .
H43B H 0.5732 0.3045 0.0895 0.092 Uiso 1 1 calc R . .
C44 C 0.6814(5) 0.1704(4) 0.1334(5) 0.0651(19) Uani 1 1 d . . .
H44A H 0.6951 0.2165 0.1781 0.078 Uiso 1 1 calc R . .
H44B H 0.7373 0.1655 0.0951 0.078 Uiso 1 1 calc R . .
C45 C 0.6768(5) 0.0959(5) 0.1953(6) 0.071(2) Uani 1 1 d . . .
H45A H 0.6690 0.0503 0.1493 0.085 Uiso 1 1 calc R . .
H45B H 0.7424 0.0899 0.2375 0.085 Uiso 1 1 calc R . .
C46 C 0.5984(5) 0.0881(5) 0.2615(5) 0.075(2) Uani 1 1 d . . .
H46A H 0.6126 0.1267 0.3163 0.090 Uiso 1 1 calc R . .
H46B H 0.6024 0.0343 0.2908 0.090 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'
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
_geom_angle_publ_flag
O1 Ni1 N13 106.47(19) . . ?
O1 Ni1 O1 78.43(13) . 3_556 ?
N13 Ni1 O1 98.01(17) . 3_556 ?
O1 Ni1 N12 149.35(16) . . ?
N13 Ni1 N12 104.2(2) . . ?
O1 Ni1 N12 96.88(16) 3_556 . ?
O1 Ni1 N11 93.07(14) . . ?
N13 Ni1 N11 95.32(18) . . ?
O1 Ni1 N11 165.78(15) 3_556 . ?
C16 O1 Ni1 126.8(3) . . ?
C16 O1 Ni1 128.8(3) . 3_556 ?
Ni1 O1 Ni1 101.57(13) . 3_556 ?
C36 O2 Ni2 127.1(4) . . ?
C36 O2 Ni2 130.1(4) . 3_655 ?
Ni2 O2 Ni2 101.44(16) . 3_655 ?
O2 Ni2 O2 78.56(16) . 3_655 ?
O2 Ni2 N23 105.0(2) . . ?
O2 Ni2 N23 96.9(2) 3_655 . ?
O2 Ni2 N21 149.2(2) . . ?
O2 Ni2 N21 96.65(18) 3_655 . ?
N23 Ni2 N21 105.7(2) . . ?
O2 Ni2 N22 93.77(18) . . ?
O2 Ni2 N22 169.45(18) 3_655 . ?
N23 Ni2 N22 92.1(3) . . ?
N21 Ni2 N22 86.2(2) . . ?
C11 C10 N11 113.8(4) . . ?
C26 N11 C21 112.6(4) . . ?
C26 N11 C10 112.8(4) . . ?
C21 N11 C10 104.6(4) . . ?
C26 N11 Ni1 109.4(3) . . ?
C21 N11 Ni1 111.0(3) . . ?
C10 N11 Ni1 106.3(3) . . ?
C16 C11 C12 119.1(5) . . ?
C16 C11 C10 123.2(4) . . ?
C12 C11 C10 117.6(4) . . ?
C23 N12 C24 113.9(5) . . ?
C23 N12 Ni1 112.3(3) . . ?
C24 N12 Ni1 109.0(3) . . ?
C13 C12 C11 121.4(5) . . ?
N14 N13 Ni1 120.6(4) . . ?
C14 C13 C12 119.4(5) . . ?
N15 N14 N13 177.3(8) . . ?
C13 C14 C15 120.2(5) . . ?
C16 C15 C14 120.7(5) . . ?
O1 C16 C11 120.2(4) . . ?
O1 C16 C15 120.6(4) . . ?
C11 C16 C15 119.2(4) . . ?
N11 C21 C22 114.1(4) . . ?
C41 N21 C46 115.8(5) . . ?
C41 N21 Ni2 111.9(4) . . ?
C46 N21 Ni2 105.6(4) . . ?
C23 C22 C21 115.1(4) . . ?
C43 N22 C44 110.8(5) . . ?
C43 N22 C30 107.2(5) . . ?
C44 N22 C30 112.0(5) . . ?
C43 N22 Ni2 111.6(4) . . ?
C44 N22 Ni2 108.3(4) . . ?
C30 N22 Ni2 106.9(4) . . ?
N12 C23 C22 114.0(4) . . ?
N24 N23 Ni2 123.8(5) . . ?
N12 C24 C25 112.7(5) . . ?
N25 N24 N23 177.5(9) . . ?
C26 C25 C24 116.4(5) . . ?
N11 C26 C25 112.8(4) . . ?
C31 C30 N22 115.8(5) . . ?
C32 C31 C36 119.6(5) . . ?
C32 C31 C30 117.9(6) . . ?
C36 C31 C30 122.4(5) . . ?
C31 C32 C33 120.7(6) . . ?
C34 C33 C32 119.8(6) . . ?
C33 C34 C35 120.2(6) . . ?
C34 C35 C36 121.9(6) . . ?
O2 C36 C31 121.3(5) . . ?
O2 C36 C35 121.1(6) . . ?
C31 C36 C35 117.5(5) . . ?
C42 C41 N21 114.4(6) . . ?
C41 C42 C43 115.4(6) . . ?
N22 C43 C42 113.2(6) . . ?
N22 C44 C45 113.0(6) . . ?
C46 C45 C44 119.9(7) . . ?
C45 C46 N21 113.3(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 2.004(3) . ?
Ni1 N13 2.017(5) . ?
Ni1 O1 2.028(3) 3_556 ?
Ni1 N12 2.065(4) . ?
Ni1 N11 2.105(4) . ?
Ni1 Ni1 3.1232(13) 3_556 ?
O1 C16 1.369(5) . ?
O1 Ni1 2.028(3) 3_556 ?
O2 C36 1.334(6) . ?
O2 Ni2 1.996(4) . ?
O2 Ni2 2.008(4) 3_655 ?
Ni2 O2 2.008(4) 3_655 ?
Ni2 N23 2.042(6) . ?
Ni2 N21 2.057(5) . ?
Ni2 N22 2.085(5) . ?
C10 C11 1.501(7) . ?
C10 N11 1.511(6) . ?
N11 C26 1.482(7) . ?
N11 C21 1.489(6) . ?
C11 C16 1.389(7) . ?
C11 C12 1.404(7) . ?
N12 C23 1.470(7) . ?
N12 C24 1.490(7) . ?
C12 C13 1.377(8) . ?
N13 N14 1.180(7) . ?
C13 C14 1.374(8) . ?
N14 N15 1.148(8) . ?
C14 C15 1.396(7) . ?
C15 C16 1.392(7) . ?
C21 C22 1.518(7) . ?
N21 C41 1.475(8) . ?
N21 C46 1.534(8) . ?
C22 C23 1.512(7) . ?
N22 C43 1.479(8) . ?
N22 C44 1.484(7) . ?
N22 C30 1.505(8) . ?
N23 N24 1.149(8) . ?
C24 C25 1.542(8) . ?
N24 N25 1.111(8) . ?
C25 C26 1.495(8) . ?
C30 C31 1.493(8) . ?
C31 C32 1.395(8) . ?
C31 C36 1.403(8) . ?
C32 C33 1.399(9) . ?
C33 C34 1.362(9) . ?
C34 C35 1.371(8) . ?
C35 C36 1.413(8) . ?
C41 C42 1.443(9) . ?
C42 C43 1.560(9) . ?
C44 C45 1.491(9) . ?
C45 C46 1.479(9) . ?
