#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:31:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180509 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/78/7217863.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_7217863
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            'C40 H58 Cu N8 O8'
_chemical_formula_weight         842.48
_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                 105.866(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.7063(18)
_cell_length_b                   22.983(2)
_cell_length_c                   17.7139(15)
_cell_measurement_temperature    298(2)
_cell_volume                     7325.6(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0814
_diffrn_reflns_av_sigmaI/netI    0.1112
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18886
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.665
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3576
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         6437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0811
_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)+(0.1367P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2270
_refine_ls_wR_factor_ref         0.2470
_reflns_number_gt                2758
_reflns_number_total             6437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01506a5.cif
_cod_data_source_block           120915g
_cod_depositor_comments
'Adding full bibliography for 7217861--7217863.cif.'
_cod_original_cell_volume        7325.7(12)
_cod_database_code               7217863
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.25499(5) 0.7500 0.0719(4) Uani 1 2 d S . .
Cu2 Cu 0.0000 0.5000 0.0000 0.0939(5) Uani 1 2 d S . .
N1 N 0.1976(3) 0.1812(2) 0.4793(3) 0.0638(13) Uani 1 1 d . . .
N4 N 0.0465(3) 0.2451(2) 0.6606(3) 0.0687(14) Uani 1 1 d . . .
N5 N -0.0886(3) 0.4469(2) -0.0273(3) 0.0815(16) Uani 1 1 d . . .
O1 O 0.0488(3) 0.4469(2) 0.0827(3) 0.0945(16) Uani 1 1 d . . .
O2 O 0.0838(4) 0.3832(3) 0.0083(3) 0.135(2) Uani 1 1 d . . .
O3 O 0.0964(3) 0.2509(4) 0.8275(3) 0.0953(17) Uani 1 1 d . . .
O4 O 0.1619(6) 0.3245(5) 0.8000(6) 0.147(4) Uani 0.685(10) 1 d P A 1
O4' O 0.0926(10) 0.1668(9) 0.8514(9) 0.102(7) Uani 0.315(10) 1 d P A 2
O5 O 0.0000 0.3524(4) 0.7500 0.149(3) Uani 1 2 d S . .
H5 H 0.0376 0.3704 0.7435 0.179 Uiso 1 1 d R A .
O6 O 0.0577(4) 0.4451(3) 0.8803(4) 0.171(3) Uani 1 1 d . . .
H6C H 0.0412 0.4215 0.8426 0.205 Uiso 1 1 d R . .
H6D H 0.0668 0.4261 0.9231 0.205 Uiso 1 1 d R . .
C37 C 0.0749(4) 0.4003(4) 0.0720(4) 0.085(2) Uani 1 1 d . . .
C2 C 0.0978(4) 0.3584(3) 0.1408(3) 0.0697(17) Uani 1 1 d . . .
C3 C 0.0845(4) 0.3739(3) 0.2085(4) 0.101(2) Uani 1 1 d . . .
H3 H 0.0633 0.4100 0.2121 0.121 Uiso 1 1 calc R . .
C4 C 0.1014(4) 0.3377(3) 0.2734(4) 0.096(2) Uani 1 1 d . . .
H4 H 0.0903 0.3494 0.3192 0.115 Uiso 1 1 calc R . .
C5 C 0.1341(3) 0.2850(3) 0.2709(3) 0.0662(16) Uani 1 1 d . . .
C6 C 0.1482(4) 0.2702(3) 0.2013(4) 0.090(2) Uani 1 1 d . . .
H6 H 0.1702 0.2345 0.1971 0.108 Uiso 1 1 calc R . .
C7 C 0.1304(4) 0.3075(3) 0.1368(4) 0.093(2) Uani 1 1 d . . .
H7 H 0.1414 0.2967 0.0906 0.112 Uiso 1 1 calc R . .
C8 C 0.0201(3) 0.2731(3) 0.5938(3) 0.0771(18) Uani 1 1 d . . .
H8 H -0.0191 0.2989 0.5898 0.092 Uiso 1 1 calc R . .
C9 C 0.0478(3) 0.2660(3) 0.5290(3) 0.0736(18) Uani 1 1 d . . .
H9 H 0.0269 0.2863 0.4828 0.088 Uiso 1 1 calc R . .
C10 C 0.1070(3) 0.2282(2) 0.5341(3) 0.0597(14) Uani 1 1 d . . .
C11 C 0.1348(3) 0.2003(3) 0.6042(3) 0.0731(18) Uani 1 1 d . . .
H11 H 0.1746 0.1748 0.6111 0.088 Uiso 1 1 calc R . .
C12 C 0.1031(4) 0.2104(3) 0.6647(3) 0.0779(18) Uani 1 1 d . . .
H12 H 0.1233 0.1911 0.7119 0.093 Uiso 1 1 calc R . .
C13 C -0.1181(4) 0.4274(3) -0.0987(4) 0.094(2) Uani 1 1 d . . .
H13 H -0.0985 0.4402 -0.1387 0.113 Uiso 1 1 calc R . .
C14 C 0.3241(4) 0.1105(3) 0.3830(3) 0.085(2) Uani 1 1 d . . .
H14 H 0.3057 0.1228 0.3313 0.102 Uiso 1 1 calc R . .
C15 C 0.2928(3) 0.1308(2) 0.4375(3) 0.0603(15) Uani 1 1 d . . .
C16 C 0.3217(4) 0.1090(3) 0.5134(4) 0.086(2) Uani 1 1 d . . .
H16 H 0.3005 0.1193 0.5532 0.103 Uiso 1 1 calc R . .
C17 C -0.1187(4) 0.4276(3) 0.0283(4) 0.095(2) Uani 1 1 d . . .
H17 H -0.0980 0.4397 0.0798 0.114 Uiso 1 1 calc R . .
C18 C 0.1418(3) 0.2207(2) 0.4683(3) 0.0603(15) Uani 1 1 d . . .
C19 C 0.1189(3) 0.2527(2) 0.4005(3) 0.0649(16) Uani 1 1 d . . .
H19 H 0.0796 0.2787 0.3942 0.078 Uiso 1 1 calc R . .
C20 C 0.1537(3) 0.2467(2) 0.3415(3) 0.0661(16) Uani 1 1 d . . .
C21 C 0.2115(3) 0.2059(2) 0.3533(3) 0.0634(15) Uani 1 1 d . . .
H21 H 0.2371 0.2008 0.3155 0.076 Uiso 1 1 calc R . .
C22 C 0.2301(3) 0.1736(2) 0.4216(3) 0.0619(15) Uani 1 1 d . . .
C23 C 0.1502(10) 0.2834(8) 0.8433(9) 0.117(5) Uani 0.685(10) 1 d P A 1
C24 C 0.202(6) 0.266(6) 0.924(6) 0.129(19) Uani 0.685(10) 1 d P A 1
C25 C 0.259(7) 0.302(4) 0.963(6) 0.16(3) Uani 0.685(10) 1 d P . 1
H25 H 0.2688 0.3359 0.9402 0.197 Uiso 0.685(10) 1 calc PR A 1
C26 C 0.198(5) 0.214(6) 0.962(5) 0.14(3) Uani 0.685(10) 1 d P . 1
H26 H 0.1635 0.1872 0.9350 0.166 Uiso 0.685(10) 1 calc PR A 1
C23' C 0.1225(18) 0.2128(19) 0.874(2) 0.107(9) Uani 0.315(10) 1 d P A 2
C24' C 0.187(11) 0.231(14) 0.941(16) 0.13(4) Uani 0.315(10) 1 d P A 2
C25' C 0.215(11) 0.196(8) 1.005(17) 0.15(4) Uani 0.315(10) 1 d P . 2
H25' H 0.1931 0.1604 1.0111 0.181 Uiso 0.315(10) 1 calc PR A 2
C26' C 0.221(14) 0.284(11) 0.940(10) 0.14(6) Uani 0.315(10) 1 d P . 2
H26' H 0.1993 0.3095 0.8991 0.167 Uiso 0.315(10) 1 calc PR A 2
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'
Cu Cu 0.3201 1.2651 '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
O3 Cu1 O3 174.4(6) . 2_556
O3 Cu1 N4 91.91(19) . .
O3 Cu1 N4 87.5(2) 2_556 .
O3 Cu1 N4 87.5(2) . 2_556
O3 Cu1 N4 91.91(19) 2_556 2_556
N4 Cu1 N4 167.0(3) . 2_556
O3 Cu1 O5 92.8(3) . .
O3 Cu1 O5 92.8(3) 2_556 .
N4 Cu1 O5 96.48(15) . .
N4 Cu1 O5 96.48(15) 2_556 .
O1 Cu2 O1 180.0(2) . 5_565
O1 Cu2 N5 90.77(19) . 5_565
O1 Cu2 N5 89.23(19) 5_565 5_565
O1 Cu2 N5 89.23(19) . .
O1 Cu2 N5 90.77(19) 5_565 .
N5 Cu2 N5 180.000(1) 5_565 .
C22 N1 C18 118.1(4) . .
C12 N4 C8 116.5(5) . .
C12 N4 Cu1 122.7(4) . .
C8 N4 Cu1 120.9(4) . .
C13 N5 C17 116.4(5) . .
C13 N5 Cu2 122.7(4) . .
C17 N5 Cu2 120.8(4) . .
C37 O1 Cu2 124.5(5) . .
C23' O3 C23 98(2) . .
C23' O3 Cu1 129.7(18) . .
C23 O3 Cu1 132.6(9) . .
O1 C37 O2 125.2(7) . .
O1 C37 C2 118.2(7) . .
O2 C37 C2 116.5(8) . .
C7 C2 C3 118.8(6) . .
C7 C2 C37 123.2(6) . .
C3 C2 C37 118.0(7) . .
C2 C3 C4 122.0(6) . .
C5 C4 C3 120.6(6) . .
C4 C5 C6 116.6(5) . .
C4 C5 C20 120.4(5) . .
C6 C5 C20 123.0(5) . .
C5 C6 C7 121.5(6) . .
C2 C7 C6 120.5(6) . .
N4 C8 C9 123.4(6) . .
C10 C9 C8 119.3(5) . .
C11 C10 C9 116.6(5) . .
C11 C10 C18 121.2(5) . .
C9 C10 C18 122.1(5) . .
C10 C11 C12 119.4(5) . .
N4 C12 C11 124.8(5) . .
N5 C13 C14 123.1(6) . 8_455
C15 C14 C13 121.8(6) . 8_556
C14 C15 C16 115.9(5) . .
C14 C15 C22 124.5(5) . .
C16 C15 C22 119.6(5) . .
C17 C16 C15 119.3(6) 8_556 .
N5 C17 C16 123.3(6) . 8_455
N1 C18 C19 121.9(5) . .
N1 C18 C10 116.6(5) . .
C19 C18 C10 121.5(5) . .
C18 C19 C20 120.6(5) . .
C19 C20 C21 117.3(5) . .
C19 C20 C5 121.2(5) . .
C21 C20 C5 121.4(5) . .
C22 C21 C20 119.3(5) . .
N1 C22 C21 122.7(5) . .
N1 C22 C15 116.1(5) . .
C21 C22 C15 121.0(5) . .
O3 C23 O4 125.6(14) . .
O3 C23 C24 109(5) . .
O4 C23 C24 126(5) . .
C26 C24 C25 114(9) . .
C26 C24 C23 125(10) . .
C25 C24 C23 121(10) . .
C24 C25 C26 119(10) . 7_557
C24 C26 C25 127(8) . 7_557
O3 C23' O4' 110(3) . .
O3 C23' C24' 115(10) . .
O4' C23' C24' 135(10) . .
C26' C24' C25' 117(10) . .
C26' C24' C23' 121(10) . .
C25' C24' C23' 122(10) . .
C24' C25' C26' 116(10) . 7_557
C24' C26' C25' 126(10) . 7_557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.947(5) .
Cu1 O3 1.947(5) 2_556
Cu1 N4 2.017(4) .
Cu1 N4 2.017(4) 2_556
Cu1 O5 2.239(9) .
Cu2 O1 1.932(4) .
Cu2 O1 1.932(4) 5_565
Cu2 N5 2.008(5) 5_565
Cu2 N5 2.008(5) .
N1 C22 1.336(7) .
N1 C18 1.356(6) .
N4 C12 1.312(7) .
N4 C8 1.319(7) .
N5 C13 1.314(7) .
N5 C17 1.338(8) .
O1 C37 1.212(8) .
O2 C37 1.249(8) .
O3 C23' 1.21(4) .
O3 C23 1.223(18) .
O4 C23 1.273(18) .
O4' C23' 1.21(3) .
C37 C2 1.520(8) .
C2 C7 1.332(8) .
C2 C3 1.338(8) .
C3 C4 1.384(8) .
C4 C5 1.363(8) .
C5 C6 1.372(8) .
C5 C20 1.491(7) .
C6 C7 1.393(8) .
C8 C9 1.392(8) .
C9 C10 1.391(7) .
C10 C11 1.368(7) .
C10 C18 1.492(7) .
C11 C12 1.378(7) .
C13 C14 1.357(8) 8_455
C14 C15 1.343(7) .
C14 C13 1.357(8) 8_556
C15 C16 1.397(7) .
C15 C22 1.496(7) .
C16 C17 1.362(8) 8_556
C17 C16 1.362(8) 8_455
C18 C19 1.373(7) .
C19 C20 1.380(7) .
C20 C21 1.403(7) .
C21 C22 1.382(7) .
C23 C24 1.55(10) .
C24 C26 1.37(15) .
C24 C25 1.38(7) .
C25 C26 1.40(7) 7_557
C26 C25 1.40(7) 7_557
C23' C24' 1.5(2) .
C24' C26' 1.4(3) .
C24' C25' 1.38(17) .
C25' C26' 1.39(13) 7_557
C26' C25' 1.39(13) 7_557
