#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:20:13 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180388 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/57/7205718.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_7205718
loop_
_publ_author_name
'Lee, Chin-Fen'
'Hsu, Shu-Chun'
'Chan, Kai-Chao'
'Nurnabi, Mohammad'
'Lee, Chung-Chou'
'Wu, Jing-Yun'
'Lai, Long-Li'
'Lu, Kuang-Lieh'
_publ_section_title
;
 Self-adaptation of a conformationally flexible yet restricted
 “piperazine-pyrazine” building block toward the design
 of coordination polymers
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2960
_journal_paper_doi               10.1039/c0ce00703j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C36 H42 N20 Ni O6'
_chemical_formula_weight         909.61
_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                94.7990(10)
_cell_angle_beta                 102.3860(10)
_cell_angle_gamma                109.5010(10)
_cell_formula_units_Z            1
_cell_length_a                   8.2524(3)
_cell_length_b                   9.4588(3)
_cell_length_c                   13.3920(4)
_cell_measurement_reflns_used    7856
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.13
_cell_measurement_theta_min      2.32
_cell_volume                     948.66(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.770
_diffrn_measured_fraction_theta_max 0.770
_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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15977
_diffrn_reflns_theta_full        31.48
_diffrn_reflns_theta_max         31.48
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.686
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.686
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1181P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                3564
_reflns_number_total             4846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00703j.txt
_cod_data_source_block           i8137_0m
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7205718
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 0.5000 0.5000 0.5000 0.01764(11) Uani 1 2 d S . .
O1 O 0.76948(16) 0.59079(14) 0.49603(9) 0.0249(3) Uani 1 1 d . . .
O2 O 0.85178(18) 0.57496(15) 0.35216(10) 0.0321(3) Uani 1 1 d . . .
O3 O 1.0177(2) 0.7452(2) 0.48241(14) 0.0681(6) Uani 1 1 d . . .
N1 N 0.56291(19) 0.47872(16) 0.91134(10) 0.0196(3) Uani 1 1 d . . .
N2 N 0.7785(2) 0.42989(17) 0.84329(11) 0.0234(3) Uani 1 1 d . . .
N3 N 0.61103(18) 0.45991(15) 0.64639(10) 0.0183(3) Uani 1 1 d . . .
N4 N 0.6946(2) 0.08048(16) 0.29900(12) 0.0257(3) Uani 1 1 d . . .
N5 N 0.9444(2) 0.02563(16) 0.20135(12) 0.0269(4) Uani 1 1 d . . .
N6 N 0.4376(2) -0.01854(17) 0.35452(13) 0.0279(4) Uani 1 1 d . . .
N7 N 0.47274(19) 0.27527(16) 0.43782(11) 0.0208(3) Uani 1 1 d . . .
N8 N 1.0126(2) -0.14801(18) 0.10124(13) 0.0295(4) Uani 1 1 d . . .
N9 N 1.3270(2) 0.0759(2) 0.09164(14) 0.0354(4) Uani 1 1 d . . .
N10 N 0.8794(2) 0.63771(17) 0.44218(12) 0.0248(3) Uani 1 1 d . . .
C1 C 0.4237(2) 0.5428(2) 0.90573(13) 0.0240(4) Uani 1 1 d . . .
H1A H 0.3437 0.5115 0.8366 0.029 Uiso 1 1 calc R . .
H1B H 0.4768 0.6530 0.9191 0.029 Uiso 1 1 calc R . .
C2 C 0.3195(2) 0.4892(2) 0.98492(13) 0.0248(4) Uani 1 1 d . . .
H2A H 0.2349 0.5399 0.9847 0.030 Uiso 1 1 calc R . .
H2B H 0.2533 0.3806 0.9658 0.030 Uiso 1 1 calc R . .
C3 C 0.6320(2) 0.46523(18) 0.82782(12) 0.0177(3) Uani 1 1 d . . .
C4 C 0.8332(2) 0.4026(2) 0.75948(14) 0.0241(4) Uani 1 1 d . . .
H4 H 0.9319 0.3737 0.7678 0.029 Uiso 1 1 calc R . .
C5 C 0.7516(2) 0.41466(19) 0.66131(13) 0.0221(4) Uani 1 1 d . . .
H5 H 0.7934 0.3916 0.6052 0.026 Uiso 1 1 calc R . .
C6 C 0.5518(2) 0.48398(19) 0.72885(13) 0.0191(3) Uani 1 1 d . . .
H6 H 0.4541 0.5142 0.7206 0.023 Uiso 1 1 calc R . .
C7 C 0.8112(3) 0.2016(2) 0.25892(15) 0.0290(4) Uani 1 1 d . . .
H7A H 0.8397 0.2981 0.3028 0.035 Uiso 1 1 calc R . .
H7B H 0.7494 0.2067 0.1898 0.035 Uiso 1 1 calc R . .
C8 C 0.9813(3) 0.1773(2) 0.25468(16) 0.0293(4) Uani 1 1 d . . .
H8A H 1.0475 0.2521 0.2189 0.035 Uiso 1 1 calc R . .
H8B H 1.0541 0.1913 0.3246 0.035 Uiso 1 1 calc R . .
C9 C 0.8295(3) -0.0948(2) 0.24370(17) 0.0322(5) Uani 1 1 d . . .
H9A H 0.8910 -0.0958 0.3139 0.039 Uiso 1 1 calc R . .
H9B H 0.8034 -0.1926 0.2021 0.039 Uiso 1 1 calc R . .
C10 C 0.6589(3) -0.0712(2) 0.24448(17) 0.0315(5) Uani 1 1 d . . .
H10A H 0.5899 -0.0836 0.1737 0.038 Uiso 1 1 calc R . .
H10B H 0.5895 -0.1472 0.2783 0.038 Uiso 1 1 calc R . .
C11 C 0.5732(2) 0.10444(19) 0.34615(14) 0.0233(4) Uani 1 1 d . . .
C12 C 0.3261(3) 0.0076(2) 0.40598(15) 0.0300(4) Uani 1 1 d . . .
H12 H 0.2326 -0.0752 0.4138 0.036 Uiso 1 1 calc R . .
C13 C 0.3422(2) 0.1506(2) 0.44805(14) 0.0254(4) Uani 1 1 d . . .
H13 H 0.2615 0.1616 0.4842 0.030 Uiso 1 1 calc R . .
C14 C 0.5881(2) 0.2519(2) 0.38866(13) 0.0223(4) Uani 1 1 d . . .
H14 H 0.6820 0.3355 0.3820 0.027 Uiso 1 1 calc R . .
C15 C 1.0609(2) -0.0047(2) 0.14998(14) 0.0245(4) Uani 1 1 d . . .
C16 C 1.1204(3) -0.1746(2) 0.04663(16) 0.0308(4) Uani 1 1 d . . .
H16 H 1.0889 -0.2724 0.0109 0.037 Uiso 1 1 calc R . .
C17 C 1.2736(3) -0.0662(2) 0.04051(16) 0.0313(4) Uani 1 1 d . . .
H17 H 1.3422 -0.0912 0.0003 0.038 Uiso 1 1 calc R . .
C18 C 1.2227(3) 0.1067(2) 0.14577(15) 0.0291(4) Uani 1 1 d . . .
H18 H 1.2568 0.2046 0.1821 0.035 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
N3 Ni1 N3 180.0 . 2_666 ?
N3 Ni1 O1 97.24(5) . 2_666 ?
N3 Ni1 O1 82.76(5) 2_666 2_666 ?
N3 Ni1 O1 82.76(5) . . ?
N3 Ni1 O1 97.24(5) 2_666 . ?
O1 Ni1 O1 180.0 2_666 . ?
N3 Ni1 N7 92.16(5) . 2_666 ?
N3 Ni1 N7 87.84(5) 2_666 2_666 ?
O1 Ni1 N7 92.46(5) 2_666 2_666 ?
O1 Ni1 N7 87.54(5) . 2_666 ?
N3 Ni1 N7 87.84(5) . . ?
N3 Ni1 N7 92.16(5) 2_666 . ?
O1 Ni1 N7 87.54(5) 2_666 . ?
O1 Ni1 N7 92.46(5) . . ?
N7 Ni1 N7 180.00(3) 2_666 . ?
N10 O1 Ni1 147.36(11) . . ?
C3 N1 C2 118.32(14) . 2_667 ?
C3 N1 C1 120.68(14) . . ?
C2 N1 C1 112.88(13) 2_667 . ?
C4 N2 C3 116.58(15) . . ?
C6 N3 C5 117.18(15) . . ?
C6 N3 Ni1 122.08(12) . . ?
C5 N3 Ni1 120.69(11) . . ?
C11 N4 C10 119.45(15) . . ?
C11 N4 C7 121.31(15) . . ?
C10 N4 C7 113.30(15) . . ?
C15 N5 C8 121.34(15) . . ?
C15 N5 C9 119.90(15) . . ?
C8 N5 C9 113.35(15) . . ?
C12 N6 C11 116.60(16) . . ?
C14 N7 C13 116.61(16) . . ?
C14 N7 Ni1 121.06(12) . . ?
C13 N7 Ni1 122.31(12) . . ?
C15 N8 C16 116.39(17) . . ?
C18 N9 C17 117.30(18) . . ?
O3 N10 O2 120.12(16) . . ?
O3 N10 O1 118.26(15) . . ?
O2 N10 O1 121.59(15) . . ?
N1 C1 C2 110.34(15) . . ?
N1 C2 C1 111.32(15) 2_667 . ?
N2 C3 N1 117.57(14) . . ?
N2 C3 C6 120.29(14) . . ?
N1 C3 C6 122.13(15) . . ?
N2 C4 C5 123.58(16) . . ?
N3 C5 C4 120.01(15) . . ?
N3 C6 C3 122.14(16) . . ?
N4 C7 C8 112.03(16) . . ?
N5 C8 C7 110.97(16) . . ?
N5 C9 C10 110.98(16) . . ?
N4 C10 C9 110.64(16) . . ?
N6 C11 N4 117.86(16) . . ?
N6 C11 C14 119.80(16) . . ?
N4 C11 C14 122.31(16) . . ?
N6 C12 C13 123.38(17) . . ?
N7 C13 C12 121.13(17) . . ?
N7 C14 C11 122.42(16) . . ?
N8 C15 N5 116.66(16) . . ?
N8 C15 C18 119.93(17) . . ?
N5 C15 C18 123.41(16) . . ?
N8 C16 C17 123.52(18) . . ?
N9 C17 C16 120.84(19) . . ?
N9 C18 C15 121.94(18) . . ?
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 2.1005(14) . ?
Ni1 N3 2.1005(14) 2_666 ?
Ni1 O1 2.1140(12) 2_666 ?
Ni1 O1 2.1140(12) . ?
Ni1 N7 2.1370(15) 2_666 ?
Ni1 N7 2.1370(15) . ?
O1 N10 1.2670(18) . ?
O2 N10 1.2368(19) . ?
O3 N10 1.223(2) . ?
N1 C3 1.375(2) . ?
N1 C2 1.455(2) 2_667 ?
N1 C1 1.459(2) . ?
N2 C4 1.333(2) . ?
N2 C3 1.338(2) . ?
N3 C6 1.332(2) . ?
N3 C5 1.347(2) . ?
N4 C11 1.361(2) . ?
N4 C10 1.459(2) . ?
N4 C7 1.454(2) . ?
N5 C15 1.384(2) . ?
N5 C8 1.450(2) . ?
N5 C9 1.461(2) . ?
N6 C12 1.334(2) . ?
N6 C11 1.351(2) . ?
N7 C14 1.332(2) . ?
N7 C13 1.346(2) . ?
N8 C15 1.342(2) . ?
N8 C16 1.336(3) . ?
N9 C18 1.323(2) . ?
N9 C17 1.338(3) . ?
C1 C2 1.520(2) . ?
C2 N1 1.455(2) 2_667 ?
C3 C6 1.403(2) . ?
C4 C5 1.376(2) . ?
C7 C8 1.508(3) . ?
C9 C10 1.499(3) . ?
C11 C14 1.417(2) . ?
C12 C13 1.373(3) . ?
C15 C18 1.414(3) . ?
C16 C17 1.360(3) . ?
