#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/76/7017649.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_7017649
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         'C24.40 H27.40 Co N4.60 O5.60'
_chemical_formula_sum            'C24.4 H27.4 Co N4.6 O5.6'
_chemical_formula_weight         533.64
_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                   14.324(3)
_cell_length_b                   16.713(3)
_cell_length_c                   11.371(2)
_cell_measurement_reflns_used    13146
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      1.79
_cell_volume                     2722.2(9)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1441
_diffrn_reflns_av_sigmaI/netI    0.0989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13146
_diffrn_reflns_theta_full        24.92
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.9117
_exptl_absorpt_correction_T_min  0.8885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1111
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         1.117
_refine_diff_density_min         -1.369
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         2489
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.0817
_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)+(0.0917P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.2044
_reflns_number_gt                1163
_reflns_number_total             2489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11304f.txt
_cod_data_source_block           3
_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        2722.2(10)
_cod_original_sg_symbol_H-M      Pbam
_cod_original_formula_sum        'C24.40 H27.40 Co N4.60 O5.60'
_cod_database_code               7017649
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
Co1 Co 0.86236(8) 0.02595(7) 0.0000 0.0351(4) Uani 1 2 d S
C1 C 1.0572(7) 0.1259(5) 0.0000 0.036(2) Uani 1 2 d S
C2 C 1.0514(7) 0.2172(6) 0.0000 0.0874(15) Uani 1 2 d SD
C3 C 0.9635(7) 0.2519(6) 0.0000 0.0874(15) Uani 1 2 d SD
H3 H 0.9101 0.2202 0.0000 0.105 Uiso 1 2 calc SR
C4 C 0.9565(7) 0.3352(6) 0.0000 0.0874(15) Uani 1 2 d SDU
C5 C 1.0357(7) 0.3803(6) 0.0000 0.0874(15) Uani 1 2 d SDU
H5 H 1.0299 0.4357 0.0000 0.105 Uiso 1 2 calc SR
C6 C 1.1237(7) 0.3476(6) 0.0000 0.0874(15) Uani 1 2 d SDU
C7 C 1.1307(7) 0.2653(6) 0.0000 0.0874(15) Uani 1 2 d SD
H7 H 1.1894 0.2415 0.0000 0.105 Uiso 1 2 calc SR
C8 C 1.2086(6) 0.3985(5) 0.0000 0.039(2) Uani 1 2 d S
C9 C 0.8321(6) -0.0358(5) 0.2495(7) 0.078(3) Uani 1 1 d .
H9 H 0.8084 -0.0794 0.2084 0.094 Uiso 1 1 calc R
C10 C 0.8304(6) -0.0399(4) 0.3709(6) 0.073(3) Uani 1 1 d .
H10 H 0.8067 -0.0849 0.4087 0.088 Uiso 1 1 calc R
C11 C 0.8642(5) 0.0232(4) 0.4348(5) 0.0503(17) Uani 1 1 d .
C12 C 0.8982(7) 0.0843(4) 0.3691(7) 0.092(3) Uani 1 1 d .
H12 H 0.9228 0.1287 0.4075 0.110 Uiso 1 1 calc R
C13 C 0.8980(6) 0.0835(5) 0.2512(6) 0.089(3) Uani 1 1 d .
H13 H 0.9232 0.1274 0.2121 0.106 Uiso 1 1 calc R
N1 N 0.8644(4) 0.0244(3) 0.1874(4) 0.0472(13) Uani 1 1 d .
N2 N 0.8654(5) 0.3698(5) 0.0000 0.0874(15) Uani 1 2 d SD
H2A H 0.8591 0.4210 0.0000 0.105 Uiso 1 2 calc SR
H2B H 0.8169 0.3396 0.0000 0.105 Uiso 1 2 calc SR
O1 O 0.9825(4) 0.0888(3) 0.0000 0.0448(17) Uani 1 2 d S
O2 O 1.1373(4) 0.0969(3) 0.0000 0.0367(14) Uani 1 2 d S
O3 O 1.2857(4) 0.3648(4) 0.0000 0.0497(18) Uani 1 2 d S
O4 O 1.2034(4) 0.4728(3) 0.0000 0.0577(18) Uani 1 2 d S
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'
Co Co 0.3494 0.9721 '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 Co1 O2 121.3(2) . 5_755
O1 Co1 O3 89.6(2) . 3_455
O2 Co1 O3 149.1(2) 5_755 3_455
O1 Co1 N1 89.69(15) . 6
O2 Co1 N1 89.31(14) 5_755 6
O3 Co1 N1 91.00(14) 3_455 6
O1 Co1 N1 89.69(15) . .
O2 Co1 N1 89.31(14) 5_755 .
O3 Co1 N1 91.00(14) 3_455 .
N1 Co1 N1 177.9(3) 6 .
O1 Co1 O4 148.1(2) . 3_455
O2 Co1 O4 90.7(2) 5_755 3_455
O3 Co1 O4 58.5(2) 3_455 3_455
N1 Co1 O4 90.79(14) 6 3_455
N1 Co1 O4 90.79(14) . 3_455
O1 C1 O2 127.0(8) . .
O1 C1 C2 116.9(8) . .
O2 C1 C2 116.0(8) . .
C7 C2 C3 120.1(9) . .
C7 C2 C1 122.1(9) . .
C3 C2 C1 117.8(9) . .
C2 C3 C4 118.8(10) . .
C5 C4 C3 119.5(9) . .
C5 C4 N2 122.5(9) . .
C3 C4 N2 118.0(9) . .
C4 C5 C6 123.0(9) . .
C5 C6 C7 117.6(10) . .
C5 C6 C8 121.6(9) . .
C7 C6 C8 120.8(9) . .
C6 C7 C2 121.1(10) . .
O3 C8 O4 120.4(8) . .
O3 C8 C6 118.1(8) . .
O4 C8 C6 121.5(8) . .
N1 C9 C10 125.5(7) . .
C11 C10 C9 119.1(6) . .
C12 C11 C10 114.5(6) . .
C12 C11 C11 123.4(4) . 6_556
C10 C11 C11 122.1(4) . 6_556
C13 C12 C11 122.9(7) . .
N1 C13 C12 124.0(7) . .
C9 N1 C13 114.0(6) . .
C9 N1 Co1 122.8(5) . .
C13 N1 Co1 123.2(5) . .
C1 O1 Co1 178.6(6) . .
C1 O2 Co1 113.1(6) . 5_755
C8 O3 Co1 94.0(5) . 3
C8 O4 Co1 87.1(5) . 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.016(6) .
Co1 O2 2.052(5) 5_755
Co1 O3 2.131(6) 3_455
Co1 N1 2.131(5) 6
Co1 N1 2.131(5) .
Co1 O4 2.277(6) 3_455
C1 O1 1.237(10) .
C1 O2 1.245(9) .
C1 C2 1.529(12) .
C2 C7 1.391(13) .
C2 C3 1.386(12) .
C3 C4 1.396(12) .
C4 C5 1.362(13) .
C4 N2 1.428(8) .
C5 C6 1.373(13) .
C6 C7 1.381(12) .
C6 C8 1.483(12) .
C8 O3 1.240(9) .
C8 O4 1.245(9) .
C9 N1 1.315(8) .
C9 C10 1.382(10) .
C10 C11 1.369(9) .
C11 C12 1.357(9) .
C11 C11 1.482(12) 6_556
C12 C13 1.340(10) .
C13 N1 1.318(8) .
O2 Co1 2.052(5) 5_755
O3 Co1 2.131(6) 3
O4 Co1 2.277(6) 3
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 -0.005 -0.003 0.000 1367.2 306.1
