#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/76/7017648.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_7017648
loop_
_publ_author_name
'Wang, Hai-Ning'
'Meng, Xing'
'Qin, Chao'
'Wang, Xin-Long'
'Yang, Guang-Sheng'
'Su, Zhong-Min'
_publ_section_title
;
 A series of pillar-layer metal-organic frameworks based on
 5-aminoisophthalic acid and 4,4'-bipyridine.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1047
_journal_page_last               1053
_journal_paper_doi               10.1039/c1dt11304f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C23.20 H24.70 Cu N4.30 O5.30'
_chemical_formula_sum            'C23.2 H24.7 Cu N4.3 O5.3'
_chemical_formula_weight         512.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3040(16)
_cell_length_b                   16.970(2)
_cell_length_c                   11.098(2)
_cell_measurement_reflns_used    12881
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      1.86
_cell_volume                     2693.9(7)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12881
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.9050
_exptl_absorpt_correction_T_min  0.8622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1062
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.666
_refine_diff_density_min         -2.685
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2462
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0774
_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)+(0.1442P)²+4.2472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2151
_refine_ls_wR_factor_ref         0.2243
_reflns_number_gt                1981
_reflns_number_total             2462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11304f.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      Pbam
_cod_original_formula_sum        'C23.20 H24.70 Cu N4.30 O5.30'
_cod_database_code               7017648
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z'
'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
C1 C 0.0584(4) -0.1295(4) 0.0000 0.0241(13) Uani 1 2 d S
C2 C 0.0486(6) -0.2185(5) 0.0000 0.0630(11) Uani 1 2 d SDU
C3 C -0.0419(6) -0.2483(5) 0.0000 0.0630(11) Uani 1 2 d SDU
H3 H -0.0926 -0.2140 0.0000 0.076 Uiso 1 2 calc SR
C4 C -0.0567(5) -0.3275(5) 0.0000 0.0630(11) Uani 1 2 d SDU
C5 C 0.0206(6) -0.3795(5) 0.0000 0.0630(11) Uani 1 2 d SDU
H5 H 0.0114 -0.4338 0.0000 0.076 Uiso 1 2 calc SR
C6 C 0.1109(6) -0.3480(5) 0.0000 0.0630(11) Uani 1 2 d SDU
C7 C 0.1246(6) -0.2693(5) 0.0000 0.0630(11) Uani 1 2 d SDU
H7 H 0.1851 -0.2492 0.0000 0.076 Uiso 1 2 calc SR
C8 C 0.1906(5) -0.4069(4) 0.0000 0.043(2) Uani 1 2 d S
C9 C 0.1838(5) -0.0430(4) -0.2438(5) 0.0557(17) Uani 1 1 d .
H9 H 0.2109 -0.0847 -0.2021 0.067 Uiso 1 1 calc R
C10 C 0.1086(6) 0.0725(5) -0.2430(6) 0.0741(13) Uani 1 1 d U
H10 H 0.0819 0.1142 -0.2011 0.089 Uiso 1 1 calc R
C11 C 0.1843(5) -0.0455(4) -0.3684(5) 0.0585(18) Uani 1 1 d .
H11 H 0.2115 -0.0880 -0.4080 0.070 Uiso 1 1 calc R
C12 C 0.1449(6) 0.0146(4) -0.4337(7) 0.0741(13) Uani 1 1 d U
C13 C 0.1059(6) 0.0738(4) -0.3665(6) 0.0741(13) Uani 1 1 d U
H13 H 0.0771 0.1158 -0.4054 0.089 Uiso 1 1 calc R
N1 N 0.1471(3) 0.0151(2) -0.1810(4) 0.0311(10) Uani 1 1 d .
O1 O 0.1415(3) -0.1017(2) 0.0000 0.0253(10) Uani 1 2 d S
O2 O -0.0121(3) -0.0891(3) 0.0000 0.0439(14) Uani 1 2 d S
O3 O 0.2733(3) -0.3822(3) 0.0000 0.0297(11) Uani 1 2 d S
O4 O 0.1735(4) -0.4792(3) 0.0000 0.087(3) Uani 1 2 d S
Cu1 Cu 0.15113(5) 0.01548(4) 0.0000 0.0223(3) Uani 1 2 d S
N2 N -0.1464(4) -0.3595(4) 0.0000 0.0630(11) Uani 1 2 d SDU
H2A H -0.1944 -0.3290 0.0000 0.076 Uiso 1 2 calc SR
H2B H -0.1538 -0.4098 0.0000 0.076 Uiso 1 2 calc SR
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
O2 C1 O1 124.1(6) . .
O2 C1 C2 118.9(6) . .
O1 C1 C2 117.0(6) . .
C7 C2 C3 120.2(7) . .
C7 C2 C1 123.2(7) . .
C3 C2 C1 116.7(7) . .
C4 C3 C2 120.3(8) . .
C3 C4 N2 121.9(7) . .
C3 C4 C5 119.7(7) . .
N2 C4 C5 118.4(7) . .
C6 C5 C4 118.9(7) . .
C7 C6 C5 120.8(8) . .
C7 C6 C8 122.9(7) . .
C5 C6 C8 116.3(7) . .
C6 C7 C2 120.1(8) . .
O4 C8 O3 120.8(7) . .
O4 C8 C6 119.9(7) . .
O3 C8 C6 119.2(6) . .
N1 C9 C11 123.7(6) . .
N1 C10 C13 123.2(6) . .
C12 C11 C9 120.2(6) . .
C13 C12 C11 115.1(7) . .
C13 C12 C12 123.0(4) . 6_554
C11 C12 C12 121.9(4) . 6_554
C10 C13 C12 121.4(7) . .
C10 N1 C9 116.4(5) . .
C10 N1 Cu1 122.2(4) . .
C9 N1 Cu1 121.4(4) . .
C1 O1 Cu1 115.7(4) . .
C1 O2 Cu1 177.9(4) . 5
C8 O3 Cu1 102.4(4) . 7_655
O1 Cu1 N1 89.70(11) . .
O1 Cu1 N1 89.70(11) . 6
N1 Cu1 N1 176.7(2) . 6
O1 Cu1 O3 152.09(17) . 7_665
N1 Cu1 O3 91.02(11) . 7_665
N1 Cu1 O3 91.02(11) 6 7_665
O1 Cu1 O2 118.16(17) . 5
N1 Cu1 O2 88.72(11) . 5
N1 Cu1 O2 88.72(11) 6 5
O3 Cu1 O2 89.75(17) 7_665 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.220(8) .
C1 O1 1.278(8) .
C1 C2 1.516(10) .
C2 C7 1.388(12) .
C2 C3 1.391(12) .
C3 C4 1.360(11) .
C4 N2 1.393(9) .
C4 C5 1.415(11) .
C5 C6 1.398(11) .
C6 C7 1.350(11) .
C6 C8 1.516(11) .
C8 O4 1.250(9) .
C8 O3 1.256(9) .
C9 N1 1.316(8) .
C9 C11 1.384(9) .
C10 N1 1.314(8) .
C10 C13 1.371(10) .
C11 C12 1.373(10) .
C12 C13 1.369(10) .
C12 C12 1.471(16) 6_554
N1 Cu1 2.010(5) .
O1 Cu1 1.992(4) .
O2 Cu1 2.349(5) 5
O3 Cu1 2.045(4) 7_655
Cu1 N1 2.010(5) 6
Cu1 O3 2.045(4) 7_665
Cu1 O2 2.349(5) 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 C7 180.0 . .
O1 C1 C2 C7 0.0 . .
O2 C1 C2 C3 0.0 . .
O1 C1 C2 C3 180.0 . .
C7 C2 C3 C4 0.0 . .
C1 C2 C3 C4 180.0 . .
C2 C3 C4 N2 180.0 . .
C2 C3 C4 C5 0.0 . .
C3 C4 C5 C6 0.0 . .
N2 C4 C5 C6 180.0 . .
C4 C5 C6 C7 0.0 . .
C4 C5 C6 C8 180.0 . .
C5 C6 C7 C2 0.0 . .
C8 C6 C7 C2 180.0 . .
C3 C2 C7 C6 0.0 . .
C1 C2 C7 C6 180.0 . .
C7 C6 C8 O4 180.0 . .
C5 C6 C8 O4 0.0 . .
C7 C6 C8 O3 0.0 . .
C5 C6 C8 O3 180.0 . .
N1 C9 C11 C12 -0.2(13) . .
C9 C11 C12 C13 -0.7(13) . .
C9 C11 C12 C12 179.3(6) . 6_554
N1 C10 C13 C12 -0.7(15) . .
C11 C12 C13 C10 1.2(14) . .
C12 C12 C13 C10 -178.9(6) 6_554 .
C13 C10 N1 C9 -0.3(11) . .
C13 C10 N1 Cu1 179.3(7) . .
C11 C9 N1 C10 0.8(10) . .
C11 C9 N1 Cu1 -178.9(6) . .
O2 C1 O1 Cu1 0.0 . .
C2 C1 O1 Cu1 180.0 . .
O1 C1 O2 Cu1 180.0 . 5
C2 C1 O2 Cu1 0.0 . 5
O4 C8 O3 Cu1 0.0 . 7_655
C6 C8 O3 Cu1 180.0 . 7_655
C1 O1 Cu1 N1 -88.39(11) . .
C1 O1 Cu1 N1 88.39(11) . 6
C1 O1 Cu1 O3 180.0 . 7_665
C1 O1 Cu1 O2 0.0 . 5
C10 N1 Cu1 O1 147.5(6) . .
C9 N1 Cu1 O1 -32.9(5) . .
C10 N1 Cu1 N1 68(4) . 6
C9 N1 Cu1 N1 -112(4) . 6
C10 N1 Cu1 O3 -60.4(6) . 7_665
C9 N1 Cu1 O3 119.2(5) . 7_665
C10 N1 Cu1 O2 29.3(6) . 5
C9 N1 Cu1 O2 -151.1(5) . 5
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.240 0.243 0.500 1298.8 250.4
