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#$Date: 2016-03-26 22:31:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180509 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/78/7217861.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_7217861
loop_
_publ_author_name
'Gong, Yun'
'Zhang, Miao Miao'
'Zhang, Pan'
'Shi, Hui Fang'
'Jiang, Peng Gang'
'Lin, Jian Hua'
_publ_section_title
;
 Metal--organic frameworks based on
 4-(4-carboxyphenyl)-2,2,4,4-terpyridine: structures, topologies and
 electrocatalytic behaviors in sodium laurylsulfonate aqueous solution
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              9882
_journal_paper_doi               10.1039/C4CE01506A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C52 H32 N6 Ni2 O9'
_chemical_formula_weight         1002.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_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                 112.024(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.4601(15)
_cell_length_b                   14.8337(7)
_cell_length_c                   15.0974(7)
_cell_measurement_temperature    293(2)
_cell_volume                     5700.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16741
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.713
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2056
_refine_diff_density_max         2.243
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0756
_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)+(0.1503P)²+55.6038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2419
_refine_ls_wR_factor_ref         0.2579
_reflns_number_gt                4129
_reflns_number_total             5013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01506a5.cif
_cod_data_source_block           121201c
_cod_depositor_comments
'Adding full bibliography for 7217861--7217863.cif.'
_cod_original_cell_volume        5700.9(5)
_cod_database_code               7217861
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 0.93152(2) 0.75331(4) -0.30153(4) 0.0108(3) Uani 1 1 d .
O1 O 0.95785(14) 0.6513(2) -0.2046(2) 0.0164(8) Uani 1 1 d .
O2 O 0.96082(13) 0.6918(2) -0.3920(2) 0.0151(7) Uani 1 1 d .
O3 O 1.0000 0.8316(3) -0.2500 0.0133(10) Uani 1 2 d S
O4 O 0.89739(13) 0.8453(2) 0.5898(2) 0.0151(8) Uani 1 1 d .
O5 O 0.96879(14) 0.9219(3) 0.5953(3) 0.0218(8) Uani 1 1 d .
N1 N 0.90039(17) 0.8126(3) -0.2103(3) 0.0161(9) Uani 1 1 d .
N2 N 0.78965(18) 0.9637(3) -0.0541(3) 0.0237(10) Uani 1 1 d .
N3 N 0.63590(16) 1.1748(3) -0.1339(3) 0.0161(9) Uani 1 1 d .
C1 C 0.9290(2) 0.8190(4) -0.1162(4) 0.0182(11) Uani 1 1 d .
H1 H 0.9638 0.8001 -0.0939 0.022 Uiso 1 1 calc R
C2 C 0.9094(2) 0.8524(4) -0.0509(4) 0.0199(11) Uani 1 1 d .
H2 H 0.9308 0.8565 0.0134 0.024 Uiso 1 1 calc R
C3 C 0.8574(2) 0.8796(3) -0.0819(4) 0.0190(11) Uani 1 1 d .
C4 C 0.8276(2) 0.8731(4) -0.1796(4) 0.0243(12) Uani 1 1 d .
H4 H 0.7926 0.8909 -0.2036 0.029 Uiso 1 1 calc R
C5 C 0.8505(2) 0.8402(4) -0.2400(4) 0.0217(12) Uani 1 1 d .
H5 H 0.8302 0.8370 -0.3049 0.026 Uiso 1 1 calc R
C6 C 0.8342(2) 0.9176(4) -0.0149(4) 0.0203(11) Uani 1 1 d .
C7 C 0.8584(2) 0.9050(4) 0.0835(4) 0.0199(11) Uani 1 1 d .
H7 H 0.8905 0.8753 0.1094 0.024 Uiso 1 1 calc R
C8 C 0.8339(2) 0.9375(4) 0.1419(4) 0.0223(12) Uani 1 1 d .
C9 C 0.7878(2) 0.9852(4) 0.1008(4) 0.0237(12) Uani 1 1 d .
H9 H 0.7704 1.0072 0.1385 0.028 Uiso 1 1 calc R
C10 C 0.7676(2) 1.0002(4) 0.0038(4) 0.0230(12) Uani 1 1 d .
C11 C 0.7212(2) 1.0589(4) -0.0430(4) 0.0221(12) Uani 1 1 d .
C12 C 0.7004(2) 1.0693(4) -0.1419(4) 0.0299(14) Uani 1 1 d .
H12 H 0.7148 1.0380 -0.1796 0.036 Uiso 1 1 calc R
C15 C 0.6982(2) 1.1089(4) 0.0086(4) 0.0273(13) Uani 1 1 d .
H15 H 0.7109 1.1046 0.0749 0.033 Uiso 1 1 calc R
C16 C 0.8573(2) 0.9229(4) 0.2470(4) 0.0207(11) Uani 1 1 d .
C17 C 0.8270(2) 0.8895(4) 0.2961(4) 0.0229(12) Uani 1 1 d .
H17 H 0.7918 0.8755 0.2625 0.027 Uiso 1 1 calc R
C21 C 0.9101(2) 0.9445(4) 0.2985(4) 0.0222(12) Uani 1 1 d .
H21 H 0.9310 0.9655 0.2667 0.027 Uiso 1 1 calc R
C25 C 0.9547(3) 0.5268(6) -0.0692(6) 0.066(3) Uani 1 1 d .
H25 H 0.9231 0.5443 -0.1162 0.079 Uiso 1 1 calc R
C26 C 1.0450(3) 0.5424(6) 0.0066(6) 0.071(3) Uani 1 1 d .
H26 H 1.0763 0.5707 0.0126 0.085 Uiso 1 1 calc R
C24 C 0.9992(2) 0.5687(4) -0.0633(4) 0.0187(11) Uani 1 1 d .
C23 C 0.99898(19) 0.6431(3) -0.1311(3) 0.0142(10) Uani 1 1 d .
C22 C 0.9239(2) 0.8886(3) 0.5513(4) 0.0165(11) Uani 1 1 d .
C19 C 0.9003(2) 0.9004(3) 0.4450(4) 0.0176(11) Uani 1 1 d .
C20 C 0.9312(2) 0.9344(4) 0.3969(4) 0.0212(11) Uani 1 1 d .
H20 H 0.9659 0.9503 0.4311 0.025 Uiso 1 1 calc R
C18 C 0.8484(2) 0.8769(4) 0.3934(4) 0.0191(11) Uani 1 1 d .
H18 H 0.8281 0.8527 0.4248 0.023 Uiso 1 1 calc R
C14 C 0.6558(2) 1.1658(4) -0.0397(4) 0.0206(11) Uani 1 1 d .
H14 H 0.6408 1.1988 -0.0039 0.025 Uiso 1 1 calc R
C13 C 0.6582(2) 1.1267(4) -0.1838(4) 0.0303(14) Uani 1 1 d .
H13 H 0.6445 1.1321 -0.2500 0.036 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'
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'
H H 0.0000 0.0000 '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 O2 91.50(14) . .
O1 Ni1 O4 172.63(13) . 1_554
O2 Ni1 O4 86.49(13) . 1_554
O1 Ni1 N1 87.79(15) . .
O2 Ni1 N1 178.39(15) . .
O4 Ni1 N1 94.03(15) 1_554 .
O1 Ni1 N3 86.31(15) . 4_644
O2 Ni1 N3 86.64(15) . 4_644
O4 Ni1 N3 86.49(15) 1_554 4_644
N1 Ni1 N3 91.87(17) . 4_644
O1 Ni1 O3 96.72(13) . .
O2 Ni1 O3 88.39(11) . .
O4 Ni1 O3 90.31(13) 1_554 .
N1 Ni1 O3 93.13(13) . .
N3 Ni1 O3 174.24(12) 4_644 .
O1 Ni1 Ni1 69.34(10) . 2_754
O2 Ni1 Ni1 70.68(9) . 2_754
O4 Ni1 Ni1 116.45(10) 1_554 2_754
N1 Ni1 Ni1 110.38(12) . 2_754
N3 Ni1 Ni1 145.59(12) 4_644 2_754
O3 Ni1 Ni1 33.64(11) . 2_754
C23 O1 Ni1 131.6(3) . .
C23 O2 Ni1 126.7(3) 2_754 .
Ni1 O3 Ni1 112.7(2) . 2_754
C22 O4 Ni1 122.2(3) . 1_556
C5 N1 C1 116.8(4) . .
C5 N1 Ni1 122.3(3) . .
C1 N1 Ni1 120.7(3) . .
C6 N2 C10 118.7(5) . .
C14 N3 C13 117.3(5) . .
C14 N3 Ni1 119.5(3) . 4_654
C13 N3 Ni1 123.0(4) . 4_654
N1 C1 C2 123.4(5) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C1 C2 C3 119.5(5) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
C2 C3 C4 117.3(5) . .
C2 C3 C6 121.9(5) . .
C4 C3 C6 120.8(5) . .
C5 C4 C3 119.4(5) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
N1 C5 C4 123.5(5) . .
N1 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
N2 C6 C7 122.2(5) . .
N2 C6 C3 116.6(5) . .
C7 C6 C3 121.2(5) . .
C8 C7 C6 118.9(5) . .
C8 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
C9 C8 C7 118.4(5) . .
C9 C8 C16 120.9(5) . .
C7 C8 C16 120.6(5) . .
C10 C9 C8 119.9(5) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
N2 C10 C9 121.6(5) . .
N2 C10 C11 116.1(5) . .
C9 C10 C11 122.2(5) . .
C15 C11 C12 116.9(5) . .
C15 C11 C10 122.4(5) . .
C12 C11 C10 120.7(5) . .
C13 C12 C11 119.7(5) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
C11 C15 C14 119.7(5) . .
C11 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
C17 C16 C21 119.0(5) . .
C17 C16 C8 120.8(5) . .
C21 C16 C8 120.2(5) . .
C18 C17 C16 120.9(5) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C20 C21 C16 120.0(5) . .
C20 C21 H21 120.0 . .
C16 C21 H21 120.0 . .
C24 C25 C26 121.5(6) . 5_765
C24 C25 H25 119.2 . .
C26 C25 H25 119.2 5_765 .
C24 C26 C25 120.4(6) . 5_765
C24 C26 H26 119.8 . .
C25 C26 H26 119.8 5_765 .
C25 C24 C26 118.1(6) . .
C25 C24 C23 121.5(5) . .
C26 C24 C23 120.4(5) . .
O2 C23 O1 126.5(4) 2_754 .
O2 C23 C24 117.0(4) 2_754 .
O1 C23 C24 116.4(4) . .
O5 C22 O4 125.1(5) . .
O5 C22 C19 117.5(5) . .
O4 C22 C19 117.4(4) . .
C18 C19 C20 119.6(5) . .
C18 C19 C22 120.7(5) . .
C20 C19 C22 119.7(5) . .
C21 C20 C19 120.3(5) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C17 C18 C19 120.2(5) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
N3 C14 C15 123.1(5) . .
N3 C14 H14 118.5 . .
C15 C14 H14 118.5 . .
N3 C13 C12 123.4(5) . .
N3 C13 H13 118.3 . .
C12 C13 H13 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.039(3) .
Ni1 O2 2.042(3) .
Ni1 O4 2.069(3) 1_554
Ni1 N1 2.070(4) .
Ni1 N3 2.093(4) 4_644
Ni1 O3 2.096(3) .
Ni1 Ni1 3.4897(12) 2_754
O1 C23 1.258(6) .
O2 C23 1.254(6) 2_754
O3 Ni1 2.096(3) 2_754
O4 C22 1.263(6) .
O4 Ni1 2.069(3) 1_556
O5 C22 1.261(6) .
N1 C5 1.335(7) .
N1 C1 1.345(7) .
N2 C6 1.332(7) .
N2 C10 1.350(7) .
N3 C14 1.325(7) .
N3 C13 1.341(7) .
N3 Ni1 2.093(4) 4_654
C1 C2 1.380(7) .
C1 H1 0.9300 .
C2 C3 1.384(7) .
C2 H2 0.9300 .
C3 C4 1.395(8) .
C3 C6 1.493(7) .
C4 C5 1.377(8) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.395(7) .
C7 C8 1.382(8) .
C7 H7 0.9300 .
C8 C9 1.377(8) .
C8 C16 1.487(7) .
C9 C10 1.375(8) .
C9 H9 0.9300 .
C10 C11 1.484(8) .
C11 C15 1.388(8) .
C11 C12 1.393(8) .
C12 C13 1.385(8) .
C12 H12 0.9300 .
C15 C14 1.402(8) .
C15 H15 0.9300 .
C16 C17 1.398(8) .
C16 C21 1.401(8) .
C17 C18 1.375(7) .
C17 H17 0.9300 .
C21 C20 1.385(8) .
C21 H21 0.9300 .
C25 C24 1.344(9) .
C25 C26 1.393(9) 5_765
C25 H25 0.9300 .
C26 C24 1.360(9) .
C26 C25 1.393(9) 5_765
C26 H26 0.9300 .
C24 C23 1.504(7) .
C23 O2 1.254(6) 2_754
C22 C19 1.500(7) .
C19 C18 1.388(7) .
C19 C20 1.400(8) .
C20 H20 0.9300 .
C18 H18 0.9300 .
C14 H14 0.9300 .
C13 H13 0.9300 .
