#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:26:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179844 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/40/7014005.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_7014005
loop_
_publ_author_name
'Zhao, Liang'
'Niel, Virginie'
'Thompson, Laurence K.'
'Xu, Zhiqiang'
'Milway, Victoria A.'
'Harvey, Rosemary G.'
'Miller, David O.'
'Wilson, Claire'
'Leech, Michael'
'Howard, Judith A. K.'
'Heath, Sarah L.'
_publ_section_title
;
 Self-assembled polynuclear clusters derived from some flexible
 polydentate dihydrazide ligands.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1446
_journal_page_last               1455
_journal_paper_doi               10.1039/b317091h
_journal_year                    2004
_chemical_formula_sum            'C40 H50 N22 Ni2 O22'
_chemical_formula_weight         1308.44
_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                104.2220(10)
_cell_angle_beta                 92.6490(10)
_cell_angle_gamma                90.3550(10)
_cell_formula_units_Z            1
_cell_length_a                   9.0804(5)
_cell_length_b                   11.3912(7)
_cell_length_c                   14.2513(8)
_cell_measurement_temperature    193(2)
_cell_volume                     1427.17(14)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8638
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.755
_exptl_absorpt_correction_T_max  0.8575
_exptl_absorpt_correction_T_min  0.7132
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.959
_refine_diff_density_min         -1.887
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0550
_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)+(0.1012P)²+1.8412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                5009
_reflns_number_total             5751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b317091h.txt
_cod_data_source_block           shelxl_(1)
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7014005
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.48947(4) 0.22149(3) 0.81742(3) 0.02164(15) Uani 1 1 d . . .
O1 O 0.6443(3) 0.0886(2) 0.75087(16) 0.0281(5) Uani 1 1 d . . .
O2 O 0.9075(3) -0.1911(2) 0.29677(17) 0.0374(6) Uani 1 1 d . . .
O3 O 0.6629(3) 0.3391(2) 0.87410(17) 0.0334(5) Uani 1 1 d . . .
O4 O 0.0795(3) 0.2170(2) 0.18007(18) 0.0380(6) Uani 1 1 d . . .
O5 O -0.0213(3) 0.1565(3) 0.03591(19) 0.0457(7) Uani 1 1 d . . .
O6 O 0.1332(3) 0.3067(2) 0.0678(2) 0.0443(6) Uani 1 1 d . . .
O7 O 0.2726(3) 0.7536(3) 0.6716(2) 0.0461(7) Uani 1 1 d . . .
O8 O 0.2957(7) 0.6941(8) 0.5204(4) 0.200(5) Uani 1 1 d . . .
O9 O 0.4370(4) 0.8267(3) 0.5936(3) 0.0592(9) Uani 1 1 d . . .
O10 O 0.1616(6) 0.4811(5) 0.4952(4) 0.0390(12) Uani 0.50 1 d P . .
O11 O 0.0678(4) 0.7457(4) 0.1294(2) 0.0731(12) Uani 1 1 d . . .
O12 O 0.3189(5) 0.4636(4) 0.2017(3) 0.0580(11) Uani 0.75 1 d P . .
N1 N 0.3487(3) 0.3651(2) 0.82128(19) 0.0243(5) Uani 1 1 d . . .
N2 N 0.3963(5) 0.3382(4) 0.5655(3) 0.0601(12) Uani 1 1 d . . .
N3 N 0.4997(3) 0.2456(2) 0.68254(18) 0.0234(5) Uani 1 1 d . . .
N4 N 0.5860(3) 0.1636(2) 0.62087(18) 0.0269(6) Uani 1 1 d . . .
N5 N 0.7541(3) -0.0122(2) 0.50876(18) 0.0229(5) Uani 1 1 d . . .
N6 N 0.7346(3) -0.0445(2) 0.31325(18) 0.0257(5) Uani 1 1 d . . .
N7 N 0.6712(3) -0.0897(2) 0.21853(18) 0.0241(5) Uani 1 1 d . . .
N8 N 0.8362(3) 0.0322(3) 0.1611(2) 0.0344(6) Uani 1 1 d . . .
N9 N 0.5460(3) -0.1831(2) 0.05115(18) 0.0235(5) Uani 1 1 d . . .
N10 N 0.0642(3) 0.2269(3) 0.0957(2) 0.0319(6) Uani 1 1 d . . .
N11 N 0.3380(4) 0.7548(3) 0.5995(2) 0.0439(8) Uani 1 1 d . . .
C1 C 0.2722(4) 0.4242(3) 0.8961(2) 0.0309(7) Uani 1 1 d . . .
C2 C 0.1789(4) 0.5184(3) 0.8899(3) 0.0404(8) Uani 1 1 d . . .
C3 C 0.1673(5) 0.5540(4) 0.8043(3) 0.0475(10) Uani 1 1 d . . .
C4 C 0.2454(5) 0.4927(3) 0.7263(3) 0.0385(8) Uani 1 1 d . . .
C5 C 0.3332(3) 0.3988(3) 0.7365(2) 0.0265(6) Uani 1 1 d . . .
C6 C 0.4167(4) 0.3237(3) 0.6553(2) 0.0304(7) Uani 1 1 d . . .
C7 C 0.6580(3) 0.0871(3) 0.6642(2) 0.0242(6) Uani 1 1 d . . .
C8 C 0.7577(3) -0.0022(3) 0.6046(2) 0.0239(6) Uani 1 1 d . . .
C9 C 0.8473(4) -0.0715(3) 0.6511(2) 0.0288(7) Uani 1 1 d . . .
C10 C 0.9395(4) -0.1547(3) 0.5960(2) 0.0315(7) Uani 1 1 d . . .
C11 C 0.9391(3) -0.1649(3) 0.4971(2) 0.0282(7) Uani 1 1 d . . .
C12 C 0.8440(3) -0.0933(3) 0.4569(2) 0.0237(6) Uani 1 1 d . . .
C13 C 0.8331(3) -0.1133(3) 0.3480(2) 0.0256(6) Uani 1 1 d . . .
C14 C 0.7259(3) -0.0481(3) 0.1499(2) 0.0235(6) Uani 1 1 d . . .
C15 C 0.6506(3) -0.0980(3) 0.0528(2) 0.0227(6) Uani 1 1 d . . .
C16 C 0.6809(4) -0.0583(3) -0.0294(2) 0.0273(6) Uani 1 1 d . . .
C17 C 0.6018(4) -0.1092(3) -0.1157(2) 0.0313(7) Uani 1 1 d . . .
C18 C 0.4969(4) -0.1983(3) -0.1179(2) 0.0332(7) Uani 1 1 d . . .
C19 C 0.4720(4) -0.2321(3) -0.0326(2) 0.0295(7) Uani 1 1 d . . .
C20 C 0.2836(18) 0.4687(13) 0.2911(7) 0.176(8) Uani 0.75 1 d P . .
C21 C 0.0000 0.5000 0.5000 0.083(5) Uani 0.50 2 d SP . .
H1 H 0.4487 0.3005 0.5204 0.076 Uiso 1 1 d . . .
H2 H 0.3430 0.3640 0.5525 0.076 Uiso 1 1 d . . .
H3 H 0.8730 0.0555 0.2149 0.076 Uiso 1 1 d . . .
H4 H 0.8677 0.0480 0.1209 0.076 Uiso 1 1 d . . .
H5 H 0.2816 0.4003 0.9552 0.037 Uiso 1 1 d . . .
H6 H 0.1239 0.5575 0.9438 0.048 Uiso 1 1 d . . .
H7 H 0.1060 0.6192 0.7985 0.056 Uiso 1 1 d . . .
H8 H 0.2389 0.5158 0.6666 0.046 Uiso 1 1 d . . .
H9 H 0.8451 -0.0623 0.7192 0.034 Uiso 1 1 d . . .
H10 H 1.0014 -0.2040 0.6252 0.038 Uiso 1 1 d . . .
H11 H 1.0029 -0.2198 0.4576 0.033 Uiso 1 1 d . . .
H12 H 0.7545 0.0027 -0.0259 0.032 Uiso 1 1 d . . .
H13 H 0.6201 -0.0831 -0.1727 0.037 Uiso 1 1 d . . .
H14 H 0.4424 -0.2357 -0.1764 0.039 Uiso 1 1 d . . .
H15 H 0.3989 -0.2930 -0.0340 0.035 Uiso 1 1 d . . .
H16 H 0.6805 -0.0016 0.3570 0.076 Uiso 1 1 d . . .
H17 H 0.5932 0.1678 0.5645 0.076 Uiso 1 1 d . . .
H18 H 0.7485 0.3112 0.8684 0.076 Uiso 1 1 d . . .
H19 H 0.6949 0.4237 0.8467 0.076 Uiso 1 1 d . . .
H20 H 0.2514 0.4031 0.1521 0.076 Uiso 0.75 1 d P . .
H21 H 0.3727 0.4627 0.3315 0.325 Uiso 0.75 1 d P . .
H22 H 0.2337 0.5374 0.3199 0.325 Uiso 0.75 1 d P . .
H23 H 0.2239 0.3970 0.2925 0.325 Uiso 0.75 1 d P . .
H24 H -0.0274 0.5102 0.5650 0.176 Uiso 0.25 1 d P . .
H25 H -0.0253 0.5701 0.4783 0.176 Uiso 0.25 1 d P . .
H26 H -0.0506 0.4313 0.4598 0.176 Uiso 0.25 1 d P . .
H27 H 0.2278 0.5355 0.5393 0.076 Uiso 0.50 1 d P . .
H28 H 0.0296 0.7729 0.0874 0.076 Uiso 1 1 d . . .
H29 H 0.0110 0.7770 0.1776 0.076 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'
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
N3 Ni1 N7 95.06(10) . 2_656 ?
N3 Ni1 O3 94.50(10) . . ?
N7 Ni1 O3 169.29(10) 2_656 . ?
N3 Ni1 N9 172.39(10) . 2_656 ?
N7 Ni1 N9 77.47(10) 2_656 2_656 ?
O3 Ni1 N9 93.06(10) . 2_656 ?
N3 Ni1 N1 77.81(10) . . ?
N7 Ni1 N1 95.66(10) 2_656 . ?
O3 Ni1 N1 91.06(10) . . ?
N9 Ni1 N1 101.26(10) 2_656 . ?
N3 Ni1 O1 76.44(9) . . ?
N7 Ni1 O1 88.22(10) 2_656 . ?
O3 Ni1 O1 89.34(9) . . ?
N9 Ni1 O1 104.48(9) 2_656 . ?
N1 Ni1 O1 154.20(9) . . ?
C7 O1 Ni1 111.9(2) . . ?
C1 N1 C5 118.4(3) . . ?
C1 N1 Ni1 127.4(2) . . ?
C5 N1 Ni1 114.2(2) . . ?
C6 N3 N4 124.1(3) . . ?
C6 N3 Ni1 120.1(2) . . ?
N4 N3 Ni1 115.32(19) . . ?
C7 N4 N3 113.7(2) . . ?
C12 N5 C8 116.7(3) . . ?
C13 N6 N7 118.4(2) . . ?
C14 N7 N6 116.9(2) . . ?
C14 N7 Ni1 118.8(2) . 2_656 ?
N6 N7 Ni1 124.26(19) . 2_656 ?
C19 N9 C15 118.5(3) . . ?
C19 N9 Ni1 125.7(2) . 2_656 ?
C15 N9 Ni1 115.7(2) . 2_656 ?
O4 N10 O5 120.3(3) . . ?
O4 N10 O6 121.3(3) . . ?
O5 N10 O6 118.4(3) . . ?
O8 N11 O7 121.3(4) . . ?
O8 N11 O9 111.8(4) . . ?
O7 N11 O9 126.0(4) . . ?
N1 C1 C2 122.4(3) . . ?
C3 C2 C1 118.6(3) . . ?
C2 C3 C4 119.2(3) . . ?
C5 C4 C3 119.1(3) . . ?
N1 C5 C4 122.1(3) . . ?
N1 C5 C6 114.8(3) . . ?
C4 C5 C6 123.1(3) . . ?
N3 C6 N2 126.9(3) . . ?
N3 C6 C5 112.7(3) . . ?
N2 C6 C5 120.4(3) . . ?
O1 C7 N4 122.4(3) . . ?
O1 C7 C8 119.8(3) . . ?
N4 C7 C8 117.8(3) . . ?
N5 C8 C9 123.6(3) . . ?
N5 C8 C7 117.9(3) . . ?
C9 C8 C7 118.4(3) . . ?
C10 C9 C8 118.6(3) . . ?
C11 C10 C9 118.5(3) . . ?
C10 C11 C12 118.7(3) . . ?
N5 C12 C11 123.8(3) . . ?
N5 C12 C13 117.6(3) . . ?
C11 C12 C13 118.5(3) . . ?
O2 C13 N6 124.0(3) . . ?
O2 C13 C12 120.3(3) . . ?
N6 C13 C12 115.7(3) . . ?
N7 C14 N8 125.7(3) . . ?
N7 C14 C15 113.5(3) . . ?
N8 C14 C15 120.8(3) . . ?
N9 C15 C16 122.0(3) . . ?
N9 C15 C14 114.4(3) . . ?
C16 C15 C14 123.6(3) . . ?
C17 C16 C15 118.7(3) . . ?
C18 C17 C16 119.3(3) . . ?
C17 C18 C19 118.6(3) . . ?
N9 C19 C18 122.9(3) . . ?
O10 C21 O10 179.998(2) 2_566 . ?
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 N3 2.014(2) . ?
Ni1 N7 2.042(3) 2_656 ?
Ni1 O3 2.062(2) . ?
Ni1 N9 2.064(3) 2_656 ?
Ni1 N1 2.074(3) . ?
Ni1 O1 2.148(2) . ?
O1 C7 1.243(4) . ?
O2 C13 1.228(4) . ?
O4 N10 1.236(4) . ?
O5 N10 1.252(4) . ?
O6 N10 1.254(4) . ?
O7 N11 1.214(4) . ?
O8 N11 1.212(6) . ?
O9 N11 1.231(5) . ?
O10 C21 1.487(5) . ?
O12 C20 1.315(10) . ?
N1 C1 1.339(4) . ?
N1 C5 1.356(4) . ?
N2 C6 1.334(5) . ?
N3 C6 1.289(4) . ?
N3 N4 1.389(4) . ?
N4 C7 1.343(4) . ?
N5 C12 1.340(4) . ?
N5 C8 1.341(4) . ?
N6 C13 1.349(4) . ?
N6 N7 1.415(3) . ?
N7 C14 1.303(4) . ?
N7 Ni1 2.042(3) 2_656 ?
N8 C14 1.330(4) . ?
N9 C19 1.335(4) . ?
N9 C15 1.349(4) . ?
N9 Ni1 2.064(3) 2_656 ?
C1 C2 1.389(5) . ?
C2 C3 1.377(6) . ?
C3 C4 1.388(5) . ?
C4 C5 1.371(5) . ?
C5 C6 1.500(4) . ?
C7 C8 1.494(4) . ?
C8 C9 1.393(4) . ?
C9 C10 1.386(5) . ?
C10 C11 1.386(5) . ?
C11 C12 1.389(4) . ?
C12 C13 1.511(4) . ?
C14 C15 1.492(4) . ?
C15 C16 1.393(4) . ?
C16 C17 1.388(5) . ?
C17 C18 1.381(5) . ?
C18 C19 1.390(5) . ?
C21 O10 1.487(5) 2_566 ?
