#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:38:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180230 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/16/7111663.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111663
loop_
_publ_author_name
'Tian, Hua'
'Jia, Qin-Xiang'
'Gao, En-Qing'
'Wang, Qing-Lun'
_publ_section_title
;
 Long-range ordering or not: magnetic properties modulated by second
 ligands in flexible three-dimensional metal--organic frameworks
;
_journal_issue                   29
_journal_name_full               'Chemical Communications'
_journal_page_first              5349
_journal_page_last               5351
_journal_paper_doi               10.1039/c0cc00166j
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C22 H12 N4 Ni O8'
_chemical_formula_weight         519.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 107.3390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.8537(9)
_cell_length_b                   11.2886(5)
_cell_length_c                   9.5983(4)
_cell_measurement_reflns_used    9532
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.82
_cell_volume                     2053.42(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12399
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.9148
_exptl_absorpt_correction_T_min  0.7323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0311
_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)+(0.0433P)²+4.0915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                1920
_reflns_number_total             2013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC00166Jsup1.cif
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7111663
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Ni1 Ni 0.0000 -0.03864(3) 0.2500 0.01729(13) Uani 1 2 d S
C1 C 0.09838(10) -0.03277(16) 0.0543(2) 0.0205(4) Uani 1 1 d .
C2 C 0.15876(11) -0.09951(19) 0.0243(2) 0.0253(4) Uani 1 1 d .
C3 C 0.19493(12) -0.04706(19) -0.0659(3) 0.0301(5) Uani 1 1 d .
H3A H 0.1836 0.0292 -0.1021 0.036 Uiso 1 1 calc R
C4 C 0.17748(11) -0.2097(2) 0.0804(2) 0.0285(5) Uani 1 1 d .
H4A H 0.1541 -0.2429 0.1418 0.034 Uiso 1 1 calc R
C5 C 0.24669(12) -0.1097(2) -0.0995(3) 0.0319(5) Uani 1 1 d .
C6 C 0.23212(11) -0.2749(2) 0.0471(2) 0.0277(5) Uani 1 1 d .
C7 C 0.05131(13) 0.2102(2) 0.2205(3) 0.0338(5) Uani 1 1 d .
H7A H 0.0873 0.1689 0.1980 0.041 Uiso 1 1 calc R
C8 C 0.05380(13) 0.3320(2) 0.2215(3) 0.0370(6) Uani 1 1 d .
H8A H 0.0915 0.3711 0.2031 0.044 Uiso 1 1 calc R
C9 C 0.0000 0.3962(3) 0.2500 0.0275(6) Uani 1 2 d S
C10 C 0.0000 0.5274(2) 0.2500 0.0278(6) Uani 1 2 d S
C11 C -0.05933(13) 0.5914(2) 0.1749(3) 0.0374(6) Uani 1 1 d .
H11A H -0.1004 0.5523 0.1234 0.045 Uiso 1 1 calc R
C12 C -0.05700(13) 0.7135(2) 0.1771(3) 0.0340(5) Uani 1 1 d .
H12A H -0.0971 0.7548 0.1252 0.041 Uiso 1 1 calc R
N1 N 0.27980(13) -0.0538(2) -0.2008(3) 0.0499(7) Uani 1 1 d .
N2 N 0.0000 0.1481(2) 0.2500 0.0222(5) Uani 1 2 d S
N3 N 0.0000 0.7754(2) 0.2500 0.0226(5) Uani 1 2 d S
O1 O 0.08614(8) -0.05735(12) 0.17182(16) 0.0236(3) Uani 1 1 d .
O2 O 0.06715(8) 0.04324(11) -0.03678(16) 0.0233(3) Uani 1 1 d .
O3 O 0.28141(16) -0.1095(3) -0.3096(3) 0.0828(9) Uani 1 1 d .
O4 O 0.29915(14) 0.0474(2) -0.1765(4) 0.0794(8) 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'
Ni Ni 0.3393 1.1124 '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'
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 O1 168.31(8) . 2
O1 Ni1 O2 89.86(6) . 6_556
O1 Ni1 O2 89.85(6) 2 6_556
O1 Ni1 O2 89.85(6) . 5
O1 Ni1 O2 89.86(6) 2 5
O2 Ni1 O2 177.15(7) 6_556 5
O1 Ni1 N3 84.15(4) . 1_545
O1 Ni1 N3 84.15(4) 2 1_545
O2 Ni1 N3 88.57(4) 6_556 1_545
O2 Ni1 N3 88.57(4) 5 1_545
O1 Ni1 N2 95.85(4) . .
O1 Ni1 N2 95.85(4) 2 .
O2 Ni1 N2 91.43(4) 6_556 .
O2 Ni1 N2 91.43(4) 5 .
N3 Ni1 N2 180.0 1_545 .
O2 C1 O1 126.32(18) . .
O2 C1 C2 117.68(18) . .
O1 C1 C2 115.96(17) . .
C4 C2 C3 119.85(19) . .
C4 C2 C1 121.12(19) . .
C3 C2 C1 119.01(19) . .
C5 C3 C2 119.0(2) . .
C5 C3 H3A 120.5 . .
C2 C3 H3A 120.5 . .
C2 C4 C6 121.3(2) . .
C2 C4 H4A 119.4 . .
C6 C4 H4A 119.4 . .
C3 C5 C6 124.0(2) . 7_545
C3 C5 N1 116.8(2) . .
C6 C5 N1 119.13(19) 7_545 .
C5 C6 C6 116.0(2) 7_545 7_545
C5 C6 C4 124.2(2) 7_545 .
C6 C6 C4 119.8(2) 7_545 .
N2 C7 C8 123.5(2) . .
N2 C7 H7A 118.3 . .
C8 C7 H7A 118.3 . .
C7 C8 C9 119.8(2) . .
C7 C8 H8A 120.1 . .
C9 C8 H8A 120.1 . .
C8 C9 C8 116.9(3) . 2
C8 C9 C10 121.57(14) . .
C8 C9 C10 121.57(14) 2 .
C11 C10 C11 117.2(3) 2 .
C11 C10 C9 121.40(14) 2 .
C11 C10 C9 121.40(14) . .
C12 C11 C10 119.6(2) . .
C12 C11 H11A 120.2 . .
C10 C11 H11A 120.2 . .
N3 C12 C11 123.4(2) . .
N3 C12 H12A 118.3 . .
C11 C12 H12A 118.3 . .
O4 N1 O3 124.2(3) . .
O4 N1 C5 117.3(3) . .
O3 N1 C5 118.3(3) . .
C7 N2 C7 116.7(3) 2 .
C7 N2 Ni1 121.67(13) 2 .
C7 N2 Ni1 121.67(13) . .
C12 N3 C12 117.0(3) . 2
C12 N3 Ni1 121.52(13) . 1_565
C12 N3 Ni1 121.52(13) 2 1_565
C1 O1 Ni1 134.84(13) . .
C1 O2 Ni1 135.13(13) . 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.0730(14) .
Ni1 O1 2.0730(14) 2
Ni1 O2 2.0837(15) 6_556
Ni1 O2 2.0837(15) 5
Ni1 N3 2.100(2) 1_545
Ni1 N2 2.108(2) .
C1 O2 1.250(2) .
C1 O1 1.254(3) .
C1 C2 1.514(3) .
C2 C4 1.362(3) .
C2 C3 1.409(3) .
C3 C5 1.363(3) .
C3 H3A 0.9300 .
C4 C6 1.424(3) .
C4 H4A 0.9300 .
C5 C6 1.414(3) 7_545
C5 N1 1.469(3) .
C6 C5 1.414(3) 7_545
C6 C6 1.421(4) 7_545
C7 N2 1.335(3) .
C7 C8 1.376(3) .
C7 H7A 0.9300 .
C8 C9 1.384(3) .
C8 H8A 0.9300 .
C9 C8 1.384(3) 2
C9 C10 1.482(4) .
C10 C11 1.387(3) 2
C10 C11 1.387(3) .
C11 C12 1.378(3) .
C11 H11A 0.9300 .
C12 N3 1.337(3) .
C12 H12A 0.9300 .
N1 O4 1.206(4) .
N1 O3 1.228(4) .
N2 C7 1.335(3) 2
N3 C12 1.337(3) 2
N3 Ni1 2.100(2) 1_565
O2 Ni1 2.0837(15) 5
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 C1 C2 C4 -154.4(2) . .
O1 C1 C2 C4 27.7(3) . .
O2 C1 C2 C3 24.3(3) . .
O1 C1 C2 C3 -153.6(2) . .
C4 C2 C3 C5 2.2(4) . .
C1 C2 C3 C5 -176.4(2) . .
C3 C2 C4 C6 -1.5(3) . .
C1 C2 C4 C6 177.1(2) . .
C2 C3 C5 C6 -1.1(4) . 7_545
C2 C3 C5 N1 176.5(2) . .
C2 C4 C6 C5 -178.8(2) . 7_545
C2 C4 C6 C6 -0.3(4) . 7_545
N2 C7 C8 C9 -2.0(4) . .
C7 C8 C9 C8 0.93(18) . 2
C7 C8 C9 C10 -179.07(18) . .
C8 C9 C10 C11 -48.34(19) . 2
C8 C9 C10 C11 131.66(19) 2 2
C8 C9 C10 C11 131.66(19) . .
C8 C9 C10 C11 -48.34(19) 2 .
C11 C10 C11 C12 0.33(18) 2 .
C9 C10 C11 C12 -179.67(18) . .
C10 C11 C12 N3 -0.7(4) . .
C3 C5 N1 O4 48.5(4) . .
C6 C5 N1 O4 -133.7(3) 7_545 .
C3 C5 N1 O3 -126.3(3) . .
C6 C5 N1 O3 51.4(4) 7_545 .
C8 C7 N2 C7 1.0(2) . 2
C8 C7 N2 Ni1 -179.0(2) . .
O1 Ni1 N2 C7 173.46(14) . 2
O1 Ni1 N2 C7 -6.54(14) 2 2
O2 Ni1 N2 C7 -96.53(14) 6_556 2
O2 Ni1 N2 C7 83.47(14) 5 2
N3 Ni1 N2 C7 103(100) 1_545 2
O1 Ni1 N2 C7 -6.54(14) . .
O1 Ni1 N2 C7 173.46(14) 2 .
O2 Ni1 N2 C7 83.47(14) 6_556 .
O2 Ni1 N2 C7 -96.53(14) 5 .
N3 Ni1 N2 C7 -77(84) 1_545 .
C11 C12 N3 C12 0.35(19) . 2
C11 C12 N3 Ni1 -179.65(19) . 1_565
O2 C1 O1 Ni1 23.1(3) . .
C2 C1 O1 Ni1 -159.22(14) . .
O1 Ni1 O1 C1 114.55(18) 2 .
O2 Ni1 O1 C1 -156.87(19) 6_556 .
O2 Ni1 O1 C1 25.97(19) 5 .
N3 Ni1 O1 C1 114.55(18) 1_545 .
N2 Ni1 O1 C1 -65.45(18) . .
O1 C1 O2 Ni1 -112.7(2) . 5
C2 C1 O2 Ni1 69.6(2) . 5
