#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/76/7017647.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_7017647
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         'C22.10 H29.40 Cd N3 O8.10'
_chemical_formula_sum            'C22.1 H29.4 Cd N3 O8.1'
_chemical_formula_weight         579.09
_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                   14.296(4)
_cell_length_b                   17.317(5)
_cell_length_c                   11.714(6)
_cell_measurement_reflns_used    13993
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      1.85
_cell_volume                     2900.0(19)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13993
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.8831
_exptl_absorpt_correction_T_min  0.8380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1183
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         1.506
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       0.0032(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2696
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0580
_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)+(0.1429P)²+1.4841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.1785
_reflns_number_gt                2303
_reflns_number_total             2696
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11304f.txt
_cod_data_source_block           1a
_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_cell_volume        2900(2)
_cod_original_sg_symbol_H-M      Pbam
_cod_original_formula_sum        'C22.10 H29.40 Cd N3 O8.10'
_cod_database_code               7017647
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
O2 O 0.5032(3) 0.0902(2) 1.0000 0.0479(13) Uani 1 2 d S
O3 O 0.6523(4) 0.1140(3) 1.0000 0.0477(13) Uani 1 2 d S
C7 C 0.5692(5) 0.1361(3) 1.0000 0.0321(14) Uani 1 2 d S
Cd1 Cd 0.86545(3) 0.48256(2) 1.0000 0.0314(3) Uani 1 2 d S
C3 C 0.5519(5) 0.2214(4) 1.0000 0.0414(17) Uani 1 2 d S
C1 C 0.6140(5) 0.3527(4) 1.0000 0.0472(19) Uani 1 2 d S
O1 O 0.7774(4) 0.3738(3) 1.0000 0.0576(15) Uani 1 2 d S
C5 C 0.4498(6) 0.3314(5) 1.0000 0.079(3) Uani 1 2 d SU
C13 C 0.6968(5) 0.4035(4) 1.0000 0.0452(17) Uani 1 2 d S
N1 N 0.8714(3) 0.4805(2) 0.8020(5) 0.0476(14) Uani 1 1 d .
C4 C 0.4614(6) 0.2519(4) 1.0000 0.067(3) Uani 1 2 d S
H4 H 0.4097 0.2193 1.0000 0.080 Uiso 1 2 calc SR
C8 C 0.8880(7) 0.4200(6) 0.7451(9) 0.105(3) Uani 1 1 d U
H8 H 0.9031 0.3753 0.7852 0.126 Uiso 1 1 calc R
C6 C 0.5233(7) 0.3801(5) 1.0000 0.089(4) Uani 1 2 d S
H6 H 0.5127 0.4331 1.0000 0.106 Uiso 1 2 calc SR
C2 C 0.6283(4) 0.2724(4) 1.0000 0.0410(18) Uani 1 2 d S
H2 H 0.6889 0.2529 1.0000 0.049 Uiso 1 2 calc SR
C10 C 0.8583(7) 0.5416(7) 0.6252(10) 0.100(3) Uani 1 1 d U
H10 H 0.8508 0.5885 0.5876 0.121 Uiso 1 1 calc R
C9 C 0.8579(7) 0.5400(8) 0.7426(11) 0.102(3) Uani 1 1 d U
H9 H 0.8468 0.5862 0.7808 0.123 Uiso 1 1 calc R
C11 C 0.8691(4) 0.4777(4) 0.5649(6) 0.0547(18) Uani 1 1 d .
C12 C 0.8850(7) 0.4158(6) 0.6267(8) 0.099(3) Uani 1 1 d U
H12 H 0.8944 0.3685 0.5908 0.119 Uiso 1 1 calc R
O4 O 0.6882(5) 0.4746(3) 1.0000 0.072(2) Uani 1 2 d S
N2 N 0.3592(9) 0.3602(12) 1.0000 0.150(6) Uiso 1 2 d S
H2A H 0.3498 0.4092 1.0000 0.180 Uiso 1 2 calc SR
H2B H 0.3124 0.3290 1.0000 0.180 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'
Cd Cd -0.8075 1.2024 '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
C7 O2 Cd1 172.5(4) . 3_457
C7 O2 Cd1 84.9(4) . 7_755
Cd1 O2 Cd1 102.62(16) 3_457 7_755
C7 O3 Cd1 101.5(4) . 7_755
O2 C7 O3 122.0(5) . .
O2 C7 C3 120.6(6) . .
O3 C7 C3 117.3(5) . .
O1 Cd1 O3 139.91(18) . 7_765
O1 Cd1 N1 90.45(11) . 6_557
O3 Cd1 N1 91.10(11) 7_765 6_557
O1 Cd1 N1 90.45(11) . .
O3 Cd1 N1 91.10(11) 7_765 .
N1 Cd1 N1 175.4(2) 6_557 .
O1 Cd1 O2 91.13(19) . 3_557
O3 Cd1 O2 128.96(17) 7_765 3_557
N1 Cd1 O2 87.75(11) 6_557 3_557
N1 Cd1 O2 87.75(11) . 3_557
O1 Cd1 O4 53.15(19) . .
O3 Cd1 O4 86.76(17) 7_765 .
N1 Cd1 O4 92.06(12) 6_557 .
N1 Cd1 O4 92.06(12) . .
O2 Cd1 O4 144.28(15) 3_557 .
O1 Cd1 O2 168.51(18) . 7_765
O3 Cd1 O2 51.58(16) 7_765 7_765
N1 Cd1 O2 89.11(11) 6_557 7_765
N1 Cd1 O2 89.11(11) . 7_765
O2 Cd1 O2 77.38(16) 3_557 7_765
O4 Cd1 O2 138.34(16) . 7_765
C4 C3 C2 118.9(6) . .
C4 C3 C7 121.6(6) . .
C2 C3 C7 119.5(6) . .
C6 C1 C2 118.4(7) . .
C6 C1 C13 123.3(7) . .
C2 C1 C13 118.3(6) . .
C13 O1 Cd1 99.7(5) . .
C6 C5 C4 121.9(8) . .
C6 C5 N2 120.2(11) . .
C4 C5 N2 117.9(11) . .
O4 C13 O1 119.7(7) . .
O4 C13 C1 120.9(7) . .
O1 C13 C1 119.4(6) . .
C9 N1 C8 114.6(10) . .
C9 N1 Cd1 122.3(7) . .
C8 N1 Cd1 123.1(6) . .
C5 C4 C3 119.0(7) . .
N1 C8 C12 124.3(10) . .
C5 C6 C1 121.2(8) . .
C3 C2 C1 120.6(6) . .
C11 C10 C9 121.2(12) . .
N1 C9 C10 124.7(12) . .
C12 C11 C10 114.1(10) . .
C12 C11 C11 123.4(5) . 6_556
C10 C11 C11 122.3(6) . 6_556
C11 C12 C8 120.9(10) . .
C13 O4 Cd1 87.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C7 1.234(7) .
O2 Cd1 2.337(4) 3_457
O2 Cd1 2.646(5) 7_755
O3 C7 1.248(8) .
O3 Cd1 2.289(5) 7_755
C7 C3 1.499(9) .
Cd1 O1 2.265(5) .
Cd1 O3 2.289(5) 7_765
Cd1 N1 2.321(6) 6_557
Cd1 N1 2.321(6) .
Cd1 O2 2.337(4) 3_557
Cd1 O4 2.537(7) .
Cd1 O2 2.646(5) 7_765
C3 C4 1.397(11) .
C3 C2 1.404(9) .
C1 C6 1.381(12) .
C1 C2 1.405(10) .
C1 C13 1.474(10) .
O1 C13 1.262(9) .
C5 C6 1.346(13) .
C5 C4 1.388(12) .
C5 N2 1.388(16) .
C13 O4 1.238(9) .
N1 C9 1.259(14) .
N1 C8 1.265(12) .
C8 C12 1.390(13) .
C10 C11 1.322(14) .
C10 C9 1.375(17) .
C11 C12 1.314(12) .
C11 C11 1.521(15) 6_556
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 0.220 0.767 0.500 1505.9 286.1
