#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:13:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180382 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/51/7205150.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_7205150
loop_
_publ_author_name
'Wang, Chih-Chieh'
'Liu, Fang-Chen'
'Chiu, Chih-Kai'
'Song, You'
'Wang, Shih-Chi'
'Wang, Yu'
'Lee, Gene-Hsiang'
'Sheu, Hwo-Shuenn'
'Yang, En-Che'
_publ_section_title
;
 Synthesis, structural characterization and magnetic behavior of a 2D
 bi-layer MOF, {[Ni2(C5O5)2(bpe)2]·H2O}n (bpe =
 1,2-bis(4-pyridyl)ethylene)
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              118
_journal_paper_doi               10.1039/c0ce00111b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C34 H22 N4 Ni2 O11'
_chemical_formula_weight         779.98
_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                 90.412(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9639(5)
_cell_length_b                   24.3259(16)
_cell_length_c                   16.0648(10)
_cell_measurement_reflns_used    2462
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      2.56
_cell_volume                     3112.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       '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  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25212
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.8019
_exptl_absorpt_correction_T_min  0.7835
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0488P)²+1.4746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                5389
_reflns_number_total             7147
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00111B.TXT
_cod_data_source_block           ic11068
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7205150
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 0.61868(6) 0.586006(19) 0.63055(3) 0.02008(14) Uani 1 1 d . . .
Ni2 Ni 0.34567(6) 0.594606(18) 0.87263(3) 0.02019(14) Uani 1 1 d . . .
O1 O 0.5526(3) 0.50415(10) 0.61602(15) 0.0258(6) Uani 1 1 d . . .
O2 O 0.4736(3) 0.57520(10) 0.75032(15) 0.0257(6) Uani 1 1 d . . .
O3 O 0.4110(3) 0.51378(11) 0.89793(15) 0.0270(6) Uani 1 1 d . . .
O4 O 0.4205(5) 0.39385(12) 0.85091(19) 0.0491(9) Uani 1 1 d . . .
O5 O 0.5421(4) 0.38794(12) 0.68107(19) 0.0480(9) Uani 1 1 d . . .
O6 O 0.7297(3) 0.66233(11) 0.66516(17) 0.0297(6) Uani 1 1 d . . .
O7 O 0.8228(3) 0.55579(10) 0.70046(16) 0.0266(6) Uani 1 1 d . . .
O8 O 1.1302(3) 0.56005(10) 0.81728(16) 0.0268(6) Uani 1 1 d . . .
O9 O 1.2265(3) 0.66815(10) 0.83219(17) 0.0282(6) Uani 1 1 d . . .
O10 O 0.9746(4) 0.74163(11) 0.74402(19) 0.0394(8) Uani 1 1 d . . .
N1 N 0.7458(4) 0.58142(13) 0.5192(2) 0.0272(7) Uani 1 1 d . . .
N2 N 0.2458(4) 0.59788(13) 0.99109(19) 0.0260(7) Uani 1 1 d . . .
N3 N 0.4183(4) 0.62593(13) 0.58035(19) 0.0239(7) Uani 1 1 d . . .
N4 N 0.5577(4) 0.63567(13) 0.90591(19) 0.0240(7) Uani 1 1 d . . .
C1 C 0.5171(4) 0.48704(15) 0.6885(2) 0.0229(8) Uani 1 1 d . . .
C2 C 0.4773(4) 0.52270(15) 0.7551(2) 0.0211(8) Uani 1 1 d . . .
C3 C 0.4445(5) 0.49213(15) 0.8288(2) 0.0226(8) Uani 1 1 d . . .
C4 C 0.4532(5) 0.43303(17) 0.8074(2) 0.0290(9) Uani 1 1 d . . .
C5 C 0.5102(5) 0.42993(17) 0.7188(2) 0.0277(9) Uani 1 1 d . . .
C6 C 0.8545(5) 0.65248(15) 0.7102(2) 0.0249(9) Uani 1 1 d . . .
C7 C 0.9015(4) 0.59624(15) 0.7298(2) 0.0217(8) Uani 1 1 d . . .
C8 C 1.0483(5) 0.59814(15) 0.7837(2) 0.0223(8) Uani 1 1 d . . .
C9 C 1.0968(5) 0.65506(15) 0.7927(2) 0.0242(8) Uani 1 1 d . . .
C10 C 0.9748(5) 0.69146(16) 0.7489(2) 0.0260(9) Uani 1 1 d . . .
C11 C 0.7975(5) 0.53316(17) 0.4894(3) 0.0340(10) Uani 1 1 d . . .
H11A H 0.7850 0.5022 0.5227 0.041 Uiso 1 1 calc R . .
C12 C 0.8685(5) 0.52659(17) 0.4116(3) 0.0338(10) Uani 1 1 d . . .
H12A H 0.9013 0.4919 0.3938 0.041 Uiso 1 1 calc R . .
C13 C 0.8907(5) 0.57154(16) 0.3605(2) 0.0287(9) Uani 1 1 d . . .
C14 C 0.8331(5) 0.62177(17) 0.3907(3) 0.0346(10) Uani 1 1 d . . .
H14A H 0.8409 0.6531 0.3579 0.041 Uiso 1 1 calc R . .
C15 C 0.7651(5) 0.62504(17) 0.4685(3) 0.0328(10) Uani 1 1 d . . .
H15A H 0.7302 0.6593 0.4874 0.039 Uiso 1 1 calc R . .
C16 C 0.9691(5) 0.56546(17) 0.2786(3) 0.0325(10) Uani 1 1 d . . .
H16A H 0.9718 0.5304 0.2556 0.039 Uiso 1 1 calc R . .
C17 C 0.0360(5) 0.60559(18) 1.2352(2) 0.0335(10) Uani 1 1 d . . .
H17A H 0.0344 0.6405 1.2586 0.040 Uiso 1 1 calc R . .
C18 C 0.2577(5) 0.64211(16) 1.0393(3) 0.0307(9) Uani 1 1 d . . .
H18A H 0.3110 0.6731 1.0181 0.037 Uiso 1 1 calc R . .
C19 C 0.1956(6) 0.64464(16) 1.1189(3) 0.0327(10) Uani 1 1 d . . .
H19A H 0.2092 0.6766 1.1501 0.039 Uiso 1 1 calc R . .
C20 C 0.1131(5) 0.59998(16) 1.1527(2) 0.0279(9) Uani 1 1 d . . .
C21 C 0.1033(6) 0.55321(17) 1.1031(3) 0.0347(10) Uani 1 1 d . . .
H21A H 0.0516 0.5216 1.1231 0.042 Uiso 1 1 calc R . .
C22 C 0.1699(5) 0.55381(16) 1.0246(3) 0.0326(10) Uani 1 1 d . . .
H22A H 0.1622 0.5220 0.9928 0.039 Uiso 1 1 calc R . .
C23 C 0.3549(5) 0.66938(15) 0.6215(2) 0.0299(9) Uani 1 1 d . . .
H23A H 0.3952 0.6767 0.6748 0.036 Uiso 1 1 calc R . .
C24 C 0.2340(5) 0.70336(17) 0.5887(3) 0.0320(10) Uani 1 1 d . . .
H24A H 0.1930 0.7324 0.6201 0.038 Uiso 1 1 calc R . .
C25 C 0.1726(5) 0.69453(16) 0.5089(2) 0.0273(9) Uani 1 1 d . . .
C26 C 0.2406(5) 0.64992(18) 0.4660(3) 0.0356(11) Uani 1 1 d . . .
H26A H 0.2059 0.6425 0.4118 0.043 Uiso 1 1 calc R . .
C27 C 0.3588(5) 0.61703(17) 0.5040(2) 0.0309(9) Uani 1 1 d . . .
H27A H 0.3993 0.5869 0.4747 0.037 Uiso 1 1 calc R . .
C28 C 0.0469(5) 0.73021(17) 0.4691(3) 0.0335(10) Uani 1 1 d . . .
H28A H 0.0369 0.7288 0.4114 0.040 Uiso 1 1 calc R . .
C29 C 0.9470(5) 0.73578(17) 1.0093(3) 0.0321(10) Uani 1 1 d . . .
H29A H 0.9602 0.7334 1.0668 0.039 Uiso 1 1 calc R . .
C30 C 0.5924(5) 0.68507(17) 0.8733(2) 0.0297(9) Uani 1 1 d . . .
H30A H 0.5276 0.6976 0.8288 0.036 Uiso 1 1 calc R . .
C31 C 0.7204(5) 0.71812(17) 0.9032(3) 0.0329(10) Uani 1 1 d . . .
H31A H 0.7422 0.7518 0.8780 0.039 Uiso 1 1 calc R . .
C32 C 0.8159(5) 0.70120(17) 0.9704(2) 0.0286(9) Uani 1 1 d . . .
C33 C 0.7814(5) 0.64930(18) 1.0029(3) 0.0372(11) Uani 1 1 d . . .
H33A H 0.8446 0.6358 1.0473 0.045 Uiso 1 1 calc R . .
C34 C 0.6538(5) 0.61812(17) 0.9692(3) 0.0324(10) Uani 1 1 d . . .
H34A H 0.6336 0.5834 0.9914 0.039 Uiso 1 1 calc R . .
O11 O 0.4565(11) 0.2787(2) 0.7761(5) 0.198(4) Uani 1 1 d . . .
H11B H 0.5401 0.2829 0.7282 0.297 Uiso 1 1 d . . .
H11C H 0.4645 0.2891 0.8357 0.297 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 N1 94.04(13) . . ?
N3 Ni1 O1 102.52(12) . . ?
N1 Ni1 O1 88.63(11) . . ?
N3 Ni1 O7 169.19(11) . . ?
N1 Ni1 O7 93.55(12) . . ?
O1 Ni1 O7 85.35(10) . . ?
N3 Ni1 O6 90.60(11) . . ?
N1 Ni1 O6 93.90(12) . . ?
O1 Ni1 O6 166.44(10) . . ?
O7 Ni1 O6 81.21(10) . . ?
N3 Ni1 O2 89.35(11) . . ?
N1 Ni1 O2 170.13(11) . . ?
O1 Ni1 O2 81.58(10) . . ?
O7 Ni1 O2 84.43(10) . . ?
O6 Ni1 O2 95.33(10) . . ?
N4 Ni2 N2 93.64(12) . . ?
N4 Ni2 O3 102.00(12) . . ?
N2 Ni2 O3 87.36(11) . . ?
N4 Ni2 O8 169.38(12) . 1_455 ?
N2 Ni2 O8 94.95(12) . 1_455 ?
O3 Ni2 O8 84.65(10) . 1_455 ?
N4 Ni2 O9 92.01(11) . 1_455 ?
N2 Ni2 O9 94.29(12) . 1_455 ?
O3 Ni2 O9 165.77(10) . 1_455 ?
O8 Ni2 O9 81.13(10) 1_455 1_455 ?
N4 Ni2 O2 87.29(11) . . ?
N2 Ni2 O2 169.15(11) . . ?
O3 Ni2 O2 81.88(10) . . ?
O8 Ni2 O2 85.45(10) 1_455 . ?
O9 Ni2 O2 96.48(10) 1_455 . ?
C1 O1 Ni1 105.7(2) . . ?
C2 O2 Ni1 98.9(2) . . ?
C2 O2 Ni2 99.6(2) . . ?
Ni1 O2 Ni2 161.00(13) . . ?
C3 O3 Ni2 106.1(2) . . ?
C6 O6 Ni1 108.2(2) . . ?
C7 O7 Ni1 108.0(2) . . ?
C8 O8 Ni2 107.9(2) . 1_655 ?
C9 O9 Ni2 107.8(2) . 1_655 ?
C11 N1 C15 116.1(3) . . ?
C11 N1 Ni1 120.9(3) . . ?
C15 N1 Ni1 122.7(3) . . ?
C18 N2 C22 116.2(3) . . ?
C18 N2 Ni2 122.8(3) . . ?
C22 N2 Ni2 121.0(3) . . ?
C27 N3 C23 116.6(3) . . ?
C27 N3 Ni1 124.2(3) . . ?
C23 N3 Ni1 118.5(3) . . ?
C34 N4 C30 117.7(3) . . ?
C34 N4 Ni2 120.9(3) . . ?
C30 N4 Ni2 120.8(3) . . ?
O1 C1 C2 123.0(3) . . ?
O1 C1 C5 128.4(3) . . ?
C2 C1 C5 108.6(3) . . ?
O2 C2 C1 124.9(3) . . ?
O2 C2 C3 124.5(3) . . ?
C1 C2 C3 110.6(3) . . ?
O3 C3 C2 123.8(3) . . ?
O3 C3 C4 128.4(3) . . ?
C2 C3 C4 107.8(3) . . ?
O4 C4 C3 128.3(4) . . ?
O4 C4 C5 125.2(4) . . ?
C3 C4 C5 106.5(3) . . ?
O5 C5 C1 128.3(4) . . ?
O5 C5 C4 125.5(4) . . ?
C1 C5 C4 106.2(3) . . ?
O6 C6 C7 120.6(3) . . ?
O6 C6 C10 129.1(3) . . ?
C7 C6 C10 110.3(3) . . ?
O7 C7 C8 130.3(3) . . ?
O7 C7 C6 122.0(3) . . ?
C8 C7 C6 107.7(3) . . ?
O8 C8 C9 121.9(3) . . ?
O8 C8 C7 130.4(3) . . ?
C9 C8 C7 107.7(3) . . ?
O9 C9 C8 121.0(3) . . ?
O9 C9 C10 128.5(3) . . ?
C8 C9 C10 110.5(3) . . ?
O10 C10 C6 127.7(4) . . ?
O10 C10 C9 128.7(4) . . ?
C6 C10 C9 103.6(3) . . ?
N1 C11 C12 123.7(4) . . ?
C13 C12 C11 120.0(4) . . ?
C12 C13 C14 116.4(4) . . ?
C12 C13 C16 120.7(4) . . ?
C14 C13 C16 122.9(4) . . ?
C15 C14 C13 120.2(4) . . ?
N1 C15 C14 123.6(4) . . ?
C17 C16 C13 125.3(4) 1_654 . ?
C16 C17 C20 125.6(4) 1_456 . ?
N2 C18 C19 123.6(4) . . ?
C18 C19 C20 120.4(4) . . ?
C19 C20 C21 116.2(4) . . ?
C19 C20 C17 118.9(4) . . ?
C21 C20 C17 124.8(4) . . ?
C22 C21 C20 119.9(4) . . ?
N2 C22 C21 123.7(4) . . ?
N3 C23 C24 123.3(4) . . ?
C23 C24 C25 120.3(4) . . ?
C24 C25 C26 116.2(4) . . ?
C24 C25 C28 123.1(4) . . ?
C26 C25 C28 120.7(4) . . ?
C27 C26 C25 120.0(4) . . ?
N3 C27 C26 123.6(4) . . ?
C29 C28 C25 124.6(4) 4_475 . ?
C28 C29 C32 125.2(4) 4_676 . ?
N4 C30 C31 122.6(4) . . ?
C32 C31 C30 120.0(4) . . ?
C31 C32 C33 117.0(4) . . ?
C31 C32 C29 123.1(4) . . ?
C33 C32 C29 119.8(4) . . ?
C34 C33 C32 119.9(4) . . ?
N4 C34 C33 122.7(4) . . ?
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 2.030(3) . ?
Ni1 N1 2.065(3) . ?
Ni1 O1 2.072(3) . ?
Ni1 O7 2.102(2) . ?
Ni1 O6 2.129(3) . ?
Ni1 O2 2.267(3) . ?
Ni2 N4 2.030(3) . ?
Ni2 N2 2.070(3) . ?
Ni2 O3 2.073(3) . ?
Ni2 O8 2.102(3) 1_455 ?
Ni2 O9 2.125(3) 1_455 ?
Ni2 O2 2.269(3) . ?
O1 C1 1.270(4) . ?
O2 C2 1.280(4) . ?
O3 C3 1.260(4) . ?
O4 C4 1.211(5) . ?
O5 C5 1.215(5) . ?
O6 C6 1.248(4) . ?
O7 C7 1.257(4) . ?
O8 C8 1.253(4) . ?
O8 Ni2 2.102(3) 1_655 ?
O9 C9 1.250(4) . ?
O9 Ni2 2.125(3) 1_655 ?
O10 C10 1.223(5) . ?
N1 C11 1.334(5) . ?
N1 C15 1.347(5) . ?
N2 C18 1.329(5) . ?
N2 C22 1.345(5) . ?
N3 C27 1.329(5) . ?
N3 C23 1.346(5) . ?
N4 C34 1.339(5) . ?
N4 C30 1.340(5) . ?
C1 C2 1.416(5) . ?
C1 C5 1.473(5) . ?
C2 C3 1.424(5) . ?
C3 C4 1.480(5) . ?
C4 C5 1.500(6) . ?
C6 C7 1.452(5) . ?
C6 C10 1.481(5) . ?
C7 C8 1.451(5) . ?
C8 C9 1.444(5) . ?
C9 C10 1.488(5) . ?
C11 C12 1.385(6) . ?
C12 C13 1.379(5) . ?
C13 C14 1.394(6) . ?
C13 C16 1.468(6) . ?
C14 C15 1.367(6) . ?
C16 C17 1.315(6) 1_654 ?
C17 C16 1.315(6) 1_456 ?
C17 C20 1.470(6) . ?
C18 C19 1.375(6) . ?
C19 C20 1.383(6) . ?
C20 C21 1.391(5) . ?
C21 C22 1.371(6) . ?
C23 C24 1.372(5) . ?
C24 C25 1.385(5) . ?
C25 C26 1.396(6) . ?
C25 C28 1.468(5) . ?
C26 C27 1.375(5) . ?
C28 C29 1.320(6) 4_475 ?
C29 C28 1.320(6) 4_676 ?
C29 C32 1.476(5) . ?
C30 C31 1.382(5) . ?
C31 C32 1.379(5) . ?
C32 C33 1.394(6) . ?
C33 C34 1.376(5) . ?
