#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/01/7220126.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_7220126
loop_
_publ_author_name
'zhang, xiutang'
'Fan, Liming'
'Fan, Weiliu'
'Li, Bin'
'Liu, Xinzheng'
'Zhao, Xian'
_publ_section_title
;
 Hydrothermal Syntheses, Structural Characterizations, and Magnetic
 Properties of Five MOFs Assembled From C2-Symmetric Ligand of
 1,3-Di((2',4'-dicarboxylphenyl)benzene with Various Coodination modes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA04559B
_journal_year                    2015
_chemical_formula_sum            'C68 H48 Cu2 N8 O18'
_chemical_formula_weight         1392.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-13 deposited with the CCDC.
2015-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.4760(7)
_cell_length_b                   10.5905(4)
_cell_length_c                   29.7263(11)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.37
_cell_measurement_theta_min      3.00
_cell_volume                     6131.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0980
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            77340
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.8601
_exptl_absorpt_correction_T_min  0.8476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0556
_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)+(0.0768P)²+11.9477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                3871
_reflns_number_total             5382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra04559b2.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7220126
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Cu1 Cu 0.52331(2) 0.88454(4) 0.516113(16) 0.02565(17) Uani 1 1 d .
C1 C 0.7601(2) 1.2173(4) 0.65969(15) 0.0378(11) Uani 1 1 d .
C2 C 0.7460(2) 1.2264(4) 0.61040(14) 0.0317(10) Uani 1 1 d .
C3 C 0.7836(2) 1.3050(4) 0.58219(15) 0.0380(11) Uani 1 1 d .
H3 H 0.8197 1.3523 0.5938 0.046 Uiso 1 1 calc R
C4 C 0.7678(2) 1.3130(4) 0.53743(15) 0.0360(11) Uani 1 1 d .
H4 H 0.7949 1.3629 0.5188 0.043 Uiso 1 1 calc R
C5 C 0.71205(19) 1.2483(4) 0.51896(13) 0.0261(9) Uani 1 1 d .
C6 C 0.67402(19) 1.1693(4) 0.54772(13) 0.0243(9) Uani 1 1 d .
C7 C 0.69219(19) 1.1566(4) 0.59216(14) 0.0283(9) Uani 1 1 d .
H7 H 0.6681 1.1004 0.6104 0.034 Uiso 1 1 calc R
C8 C 0.60855(18) 1.1070(4) 0.53238(12) 0.0214(8) Uani 1 1 d .
C9 C 0.69741(19) 1.2629(4) 0.47023(14) 0.0294(10) Uani 1 1 d .
C10 C 0.6989(2) 1.3814(4) 0.44998(16) 0.0380(11) Uani 1 1 d .
H10 H 0.7078 1.4527 0.4673 0.046 Uiso 1 1 calc R
C11 C 0.6873(3) 1.3942(5) 0.40467(16) 0.0463(12) Uani 1 1 d .
H11 H 0.6876 1.4743 0.3918 0.056 Uiso 1 1 calc R
C12 C 0.6753(2) 1.2912(5) 0.37803(15) 0.0420(12) Uani 1 1 d .
H12 H 0.6693 1.3013 0.3472 0.050 Uiso 1 1 calc R
C13 C 0.6720(2) 1.1704(4) 0.39713(14) 0.0313(10) Uani 1 1 d .
C14 C 0.68397(19) 1.1589(4) 0.44291(13) 0.0261(9) Uani 1 1 d .
H14 H 0.6830 1.0790 0.4559 0.031 Uiso 1 1 calc R
C15 C 0.6585(2) 1.0558(4) 0.36976(13) 0.0292(9) Uani 1 1 d .
C16 C 0.6918(2) 1.0378(5) 0.32837(14) 0.0378(11) Uani 1 1 d .
H16 H 0.7189 1.1022 0.3167 0.045 Uiso 1 1 calc R
C17 C 0.6851(2) 0.9270(5) 0.30480(14) 0.0414(12) Uani 1 1 d .
H17 H 0.7066 0.9181 0.2771 0.050 Uiso 1 1 calc R
C18 C 0.6465(2) 0.8283(5) 0.32202(13) 0.0349(10) Uani 1 1 d .
C19 C 0.6138(2) 0.8444(4) 0.36286(13) 0.0320(10) Uani 1 1 d .
H19 H 0.5894 0.7774 0.3752 0.038 Uiso 1 1 calc R
C20 C 0.6167(2) 0.9583(4) 0.38589(13) 0.0265(9) Uani 1 1 d .
C21 C 0.57141(19) 0.9725(4) 0.42640(13) 0.0262(9) Uani 1 1 d .
C22 C 0.6390(2) 0.7056(5) 0.29714(15) 0.0438(12) Uani 1 1 d .
C23 C 0.5790(3) 0.6137(4) 0.50776(17) 0.0526(15) Uani 1 1 d .
H23 H 0.5885 0.6202 0.4772 0.063 Uiso 1 1 calc R
C24 C 0.5875(3) 0.5090(5) 0.53286(18) 0.0631(17) Uani 1 1 d .
H24 H 0.6029 0.4307 0.5229 0.076 Uiso 1 1 calc R
C25 C 0.5488(2) 0.6617(4) 0.57434(14) 0.0342(10) Uani 1 1 d .
H25 H 0.5328 0.7064 0.5991 0.041 Uiso 1 1 calc R
C26 C 0.5716(2) 0.4621(4) 0.61472(15) 0.0351(10) Uani 1 1 d .
C27 C 0.5516(3) 0.3377(4) 0.61235(16) 0.0408(11) Uani 1 1 d .
H27 H 0.5374 0.3031 0.5851 0.049 Uiso 1 1 calc R
C28 C 0.5529(2) 0.2648(4) 0.65080(15) 0.0389(11) Uani 1 1 d .
H28 H 0.5403 0.1802 0.6494 0.047 Uiso 1 1 calc R
C29 C 0.5726(2) 0.3164(4) 0.69076(16) 0.0408(11) Uani 1 1 d .
C30 C 0.5923(3) 0.4399(5) 0.69343(18) 0.0602(15) Uani 1 1 d .
H30 H 0.6054 0.4744 0.7209 0.072 Uiso 1 1 calc R
C31 C 0.5925(3) 0.5130(5) 0.65520(18) 0.0558(15) Uani 1 1 d .
H31 H 0.6068 0.5967 0.6566 0.067 Uiso 1 1 calc R
C32 C 0.5939(3) 0.1266(5) 0.73805(18) 0.0509(13) Uani 1 1 d .
H32 H 0.6177 0.0797 0.7167 0.061 Uiso 1 1 calc R
C33 C 0.5381(3) 0.2810(6) 0.77055(19) 0.0687(17) Uani 1 1 d .
H33 H 0.5166 0.3578 0.7762 0.082 Uiso 1 1 calc R
C34 C 0.5456(3) 0.1837(7) 0.7991(2) 0.0731(19) Uani 1 1 d .
H34 H 0.5293 0.1824 0.8285 0.088 Uiso 1 1 calc R
N1 N 0.55425(17) 0.7087(3) 0.53416(11) 0.0276(8) Uani 1 1 d .
N2 N 0.5689(2) 0.2434(4) 0.73140(13) 0.0457(10) Uani 1 1 d .
N3 N 0.56920(19) 0.5402(3) 0.57566(12) 0.0351(9) Uani 1 1 d .
N4 N 0.5799(2) 0.0880(5) 0.77924(15) 0.0568(12) Uani 1 1 d .
O1 O 0.7289(2) 1.1506(4) 0.68472(12) 0.0659(11) Uani 1 1 d .
O2 O 0.81137(18) 1.2909(4) 0.67281(11) 0.0524(9) Uani 1 1 d .
H2 H 0.8158 1.2861 0.7002 0.079 Uiso 1 1 calc R
O3 O 0.60134(13) 0.9916(2) 0.54071(10) 0.0295(7) Uani 1 1 d .
O4 O 0.56506(13) 1.1749(3) 0.51326(9) 0.0263(6) Uani 1 1 d .
O5 O 0.57215(15) 0.8849(3) 0.45498(10) 0.0352(7) Uani 1 1 d .
O6 O 0.53398(14) 1.0694(3) 0.42858(9) 0.0306(7) Uani 1 1 d .
O7 O 0.6087(2) 0.6188(4) 0.31955(12) 0.0610(11) Uani 1 1 d .
H7A H 0.6096 0.5526 0.3052 0.092 Uiso 1 1 calc R
O8 O 0.6601(2) 0.6903(4) 0.25924(12) 0.0804(14) Uani 1 1 d .
O10 O 0.4463(5) 0.4265(11) 0.8471(3) 0.203(4) Uani 1 1 d .
H10B H 0.4676 0.4828 0.8682 0.244 Uiso 1 1 d R
H10C H 0.3974 0.4275 0.8515 0.244 Uiso 1 1 d 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'
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
O4 Cu1 N1 94.65(12) 5_676 .
O4 Cu1 O3 164.10(11) 5_676 .
N1 Cu1 O3 101.24(12) . .
O4 Cu1 O6 87.54(11) 5_676 5_676
N1 Cu1 O6 99.68(13) . 5_676
O3 Cu1 O6 89.18(11) . 5_676
O4 Cu1 O5 90.73(12) 5_676 .
N1 Cu1 O5 95.64(13) . .
O3 Cu1 O5 88.33(12) . .
O6 Cu1 O5 164.67(12) 5_676 .
O4 Cu1 Cu1 81.22(8) 5_676 5_676
N1 Cu1 Cu1 174.63(10) . 5_676
O3 Cu1 Cu1 82.95(8) . 5_676
O6 Cu1 Cu1 83.64(9) 5_676 5_676
O5 Cu1 Cu1 81.04(8) . 5_676
O1 C1 O2 123.3(4) . .
O1 C1 C2 123.9(4) . .
O2 C1 C2 112.8(4) . .
C3 C2 C7 118.7(4) . .
C3 C2 C1 122.3(4) . .
C7 C2 C1 119.0(4) . .
C4 C3 C2 120.4(4) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 121.8(4) . .
C3 C4 H4 119.1 . .
C5 C4 H4 119.1 . .
C4 C5 C6 117.5(4) . .
C4 C5 C9 118.8(4) . .
C6 C5 C9 123.6(3) . .
C7 C6 C5 120.5(4) . .
C7 C6 C8 117.8(3) . .
C5 C6 C8 121.5(3) . .
C6 C7 C2 121.0(4) . .
C6 C7 H7 119.5 . .
C2 C7 H7 119.5 . .
O4 C8 O3 125.1(3) . .
O4 C8 C6 117.4(3) . .
O3 C8 C6 117.5(3) . .
C10 C9 C14 117.7(4) . .
C10 C9 C5 120.8(4) . .
C14 C9 C5 121.5(4) . .
C11 C10 C9 120.6(4) . .
C11 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
C12 C11 C10 121.2(4) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C11 C12 C13 120.1(4) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 118.0(4) . .
C14 C13 C15 119.8(4) . .
C12 C13 C15 122.2(4) . .
C13 C14 C9 122.3(4) . .
C13 C14 H14 118.8 . .
C9 C14 H14 118.8 . .
C20 C15 C16 117.9(4) . .
C20 C15 C13 121.2(3) . .
C16 C15 C13 120.6(4) . .
C17 C16 C15 121.3(4) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C16 C17 C18 120.5(4) . .
C16 C17 H17 119.7 . .
C18 C17 H17 119.7 . .
C19 C18 C17 118.8(4) . .
C19 C18 C22 119.6(4) . .
C17 C18 C22 121.5(4) . .
C18 C19 C20 121.5(4) . .
C18 C19 H19 119.3 . .
C20 C19 H19 119.3 . .
C19 C20 C15 119.7(4) . .
C19 C20 C21 117.3(4) . .
C15 C20 C21 122.9(4) . .
O6 C21 O5 124.9(4) . .
O6 C21 C20 117.6(4) . .
O5 C21 C20 117.5(4) . .
O8 C22 O7 123.0(5) . .
O8 C22 C18 122.7(5) . .
O7 C22 C18 114.2(4) . .
C24 C23 N1 109.4(4) . .
C24 C23 H23 125.3 . .
N1 C23 H23 125.3 . .
C23 C24 N3 106.6(4) . .
C23 C24 H24 126.7 . .
N3 C24 H24 126.7 . .
N1 C25 N3 111.6(4) . .
N1 C25 H25 124.2 . .
N3 C25 H25 124.2 . .
C27 C26 C31 120.1(4) . .
C27 C26 N3 120.3(4) . .
C31 C26 N3 119.6(4) . .
C28 C27 C26 119.2(4) . .
C28 C27 H27 120.4 . .
C26 C27 H27 120.4 . .
C29 C28 C27 120.2(4) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C28 C29 C30 120.9(4) . .
C28 C29 N2 120.2(4) . .
C30 C29 N2 118.7(5) . .
C29 C30 C31 119.5(5) . .
C29 C30 H30 120.3 . .
C31 C30 H30 120.3 . .
C30 C31 C26 120.0(5) . .
C30 C31 H31 120.0 . .
C26 C31 H31 120.0 . .
N4 C32 N2 110.3(5) . .
N4 C32 H32 124.9 . .
N2 C32 H32 124.9 . .
C34 C33 N2 105.5(5) . .
C34 C33 H33 127.3 . .
N2 C33 H33 127.3 . .
C33 C34 N4 110.7(5) . .
C33 C34 H34 124.7 . .
N4 C34 H34 124.7 . .
C25 N1 C23 106.0(3) . .
C25 N1 Cu1 124.8(3) . .
C23 N1 Cu1 129.0(3) . .
C32 N2 C33 107.5(4) . .
C32 N2 C29 126.9(4) . .
C33 N2 C29 125.5(4) . .
C25 N3 C24 106.4(4) . .
C25 N3 C26 126.0(4) . .
C24 N3 C26 127.7(4) . .
C32 N4 C34 106.0(5) . .
C1 O2 H2 109.5 . .
C8 O3 Cu1 123.8(2) . .
C8 O4 Cu1 126.4(2) . 5_676
C21 O5 Cu1 126.5(3) . .
C21 O6 Cu1 123.4(3) . 5_676
C22 O7 H7A 109.5 . .
H10B O10 H10C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 2.030(3) 5_676
Cu1 N1 2.029(3) .
Cu1 O3 2.032(3) .
Cu1 O6 2.046(3) 5_676
Cu1 O5 2.051(3) .
Cu1 Cu1 2.7790(9) 5_676
C1 O1 1.192(5) .
C1 O2 1.326(5) .
C1 C2 1.494(6) .
C2 C3 1.390(6) .
C2 C7 1.393(6) .
C3 C4 1.369(6) .
C3 H3 0.9300 .
C4 C5 1.396(5) .
C4 H4 0.9300 .
C5 C6 1.407(5) .
C5 C9 1.485(6) .
C6 C7 1.374(6) .
C6 C8 1.507(5) .
C7 H7 0.9300 .
C8 O4 1.247(5) .
C8 O3 1.255(5) .
C9 C10 1.393(6) .
C9 C14 1.393(6) .
C10 C11 1.372(7) .
C10 H10 0.9300 .
C11 C12 1.368(7) .
C11 H11 0.9300 .
C12 C13 1.401(6) .
C12 H12 0.9300 .
C13 C14 1.386(6) .
C13 C15 1.485(6) .
C14 H14 0.9300 .
C15 C20 1.399(6) .
C15 C16 1.404(6) .
C16 C17 1.373(7) .
C16 H16 0.9300 .
C17 C18 1.385(7) .
C17 H17 0.9300 .
C18 C19 1.381(6) .
C18 C22 1.503(7) .
C19 C20 1.388(6) .
C19 H19 0.9300 .
C20 C21 1.501(5) .
C21 O6 1.261(5) .
C21 O5 1.258(5) .
C22 O8 1.210(5) .
C22 O7 1.280(6) .
C23 C24 1.347(7) .
C23 N1 1.364(6) .
C23 H23 0.9300 .
C24 N3 1.362(6) .
C24 H24 0.9300 .
C25 N1 1.298(5) .
C25 N3 1.348(5) .
C25 H25 0.9300 .
C26 C27 1.376(6) .
C26 C31 1.380(7) .
C26 N3 1.426(5) .
C27 C28 1.379(6) .
C27 H27 0.9300 .
C28 C29 1.363(7) .
C28 H28 0.9300 .
C29 C30 1.366(7) .
C29 N2 1.436(6) .
C30 C31 1.375(7) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 N4 1.319(6) .
C32 N2 1.344(6) .
C32 H32 0.9300 .
C33 C34 1.343(8) .
C33 N2 1.368(7) .
C33 H33 0.9300 .
C34 N4 1.350(8) .
C34 H34 0.9300 .
O2 H2 0.8200 .
O4 Cu1 2.030(3) 5_676
O6 Cu1 2.046(3) 5_676
O7 H7A 0.8200 .
O10 H10B 0.9599 .
O10 H10C 0.9602 .
