#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:15:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180175 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/71/7107124.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_7107124
loop_
_publ_author_name
'Xiao-Feng Wang'
'Yu Wang'
'Yue-Biao Zhang'
'Wei Xue'
'Jie-Peng Zhang'
'Xiao-Ming Chen'
_publ_section_title
;
 Layer-by-layer evolution and a hysteretic single-crystal to
 single-crystal transformation cycle of a flexible pillared-layer open
 framework
;
_journal_name_full               Chem.Commun.
_journal_page_first              133
_journal_paper_doi               10.1039/c1cc15891k
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C24 H14 Cd2 N6 O12'
_chemical_formula_weight         803.23
_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            2
_cell_length_a                   20.914(2)
_cell_length_b                   14.3821(15)
_cell_length_c                   7.4466(8)
_cell_measurement_temperature    293(2)
_cell_volume                     2239.8(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Oxford Germioni S Ultra'
_diffrn_measurement_method       'ω and π scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10051
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  0.8699
_exptl_absorpt_correction_T_min  0.7238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         1.612
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2104
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0649
_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)+(0.1015P)²+9.7466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1803
_reflns_number_gt                1823
_reflns_number_total             2104
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15891k.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      Pbam
_cod_database_code               7107124
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
Cd1 Cd -0.43710(3) 0.39701(4) 0.5000 0.0295(3) Uani 1 2 d S
C1 C -0.2561(4) 0.2689(7) 0.5000 0.041(2) Uani 1 2 d S
C2 C -0.2012(5) 0.3225(7) 0.5000 0.050(3) Uani 1 2 d SDU
C3 C -0.1419(5) 0.2806(7) 0.5000 0.047(2) Uani 1 2 d SU
H3A H -0.1055 0.3177 0.5000 0.057 Uiso 1 2 d SR
C4 C -0.1356(4) 0.1853(6) 0.5000 0.0315(19) Uani 1 2 d S
C5 C -0.1905(4) 0.1320(6) 0.5000 0.038(2) Uani 1 2 d S
H5A H -0.1874 0.0675 0.5000 0.046 Uiso 1 2 calc SR
C6 C -0.2502(5) 0.1741(7) 0.5000 0.041(2) Uani 1 2 d SU
H6A H -0.2867 0.1374 0.5000 0.049 Uiso 1 2 calc SR
C7 C -0.3219(4) 0.3129(7) 0.5000 0.041(2) Uani 1 2 d S
C8 C -0.0708(4) 0.1438(7) 0.5000 0.040(2) Uani 1 2 d S
C9 C -0.4747(4) 0.3423(5) 0.0938(11) 0.058(2) Uani 1 1 d .
H9A H -0.4986 0.2978 0.1547 0.070 Uiso 1 1 calc R
C10 C -0.4091(4) 0.4647(5) 0.0926(10) 0.0490(18) Uani 1 1 d .
H10A H -0.3846 0.5107 0.1553 0.059 Uiso 1 1 d R
N1 N -0.1969(12) 0.4217(12) 0.5000 0.150(8) Uiso 1 2 d SD
N2 N -0.4417(2) 0.4036(4) 0.1865(9) 0.0400(14) Uani 1 1 d .
O1 O -0.3268(4) 0.3971(5) 0.464(2) 0.039(5) Uani 0.50 1 d P
O2 O -0.3684(4) 0.2642(6) 0.5457(13) 0.043(3) Uani 0.50 1 d PU
O3 O -0.0638(3) 0.0572(5) 0.5000 0.0429(17) Uani 1 2 d SU
O4 O -0.0234(3) 0.1980(4) 0.5000 0.0427(17) Uani 1 2 d S
O5 O -0.2014(8) 0.4570(10) 0.359(2) 0.205(6) Uiso 1 1 d D
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'
Cd Cd -0.8075 1.2024 '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'
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 Cd1 O3 127.6(2) 3_456 7_565
O4 Cd1 O1 142.4(2) 3_456 .
O3 Cd1 O1 89.5(2) 7_565 .
O4 Cd1 O1 142.4(2) 3_456 6_556
O3 Cd1 O1 89.5(2) 7_565 6_556
O1 Cd1 O1 13.1(8) . 6_556
O4 Cd1 N2 89.52(13) 3_456 .
O3 Cd1 N2 87.68(13) 7_565 .
O1 Cd1 N2 85.8(4) . .
O1 Cd1 N2 98.9(4) 6_556 .
O4 Cd1 N2 89.52(13) 3_456 6_556
O3 Cd1 N2 87.68(13) 7_565 6_556
O1 Cd1 N2 98.9(4) . 6_556
O1 Cd1 N2 85.8(4) 6_556 6_556
N2 Cd1 N2 173.3(3) . 6_556
O4 Cd1 O2 89.9(2) 3_456 .
O3 Cd1 O2 141.8(2) 7_565 .
O1 Cd1 O2 54.9(3) . .
O1 Cd1 O2 52.6(3) 6_556 .
N2 Cd1 O2 101.4(3) . .
N2 Cd1 O2 85.2(3) 6_556 .
O4 Cd1 O2 89.9(2) 3_456 6_556
O3 Cd1 O2 141.8(2) 7_565 6_556
O1 Cd1 O2 52.6(3) . 6_556
O1 Cd1 O2 54.9(3) 6_556 6_556
N2 Cd1 O2 85.2(3) . 6_556
N2 Cd1 O2 101.4(3) 6_556 6_556
O2 Cd1 O2 16.2(5) . 6_556
O4 Cd1 C7 116.2(3) 3_456 .
O3 Cd1 C7 116.2(3) 7_565 .
O1 Cd1 C7 27.4(3) . .
O1 Cd1 C7 27.4(3) 6_556 .
N2 Cd1 C7 93.17(13) . .
N2 Cd1 C7 93.17(13) 6_556 .
O2 Cd1 C7 27.5(3) . .
O2 Cd1 C7 27.5(3) 6_556 .
O4 Cd1 O3 51.1(2) 3_456 3_456
O3 Cd1 O3 76.5(2) 7_565 3_456
O1 Cd1 O3 164.6(3) . 3_456
O1 Cd1 O3 164.6(3) 6_556 3_456
N2 Cd1 O3 87.14(13) . 3_456
N2 Cd1 O3 87.14(13) 6_556 3_456
O2 Cd1 O3 140.2(3) . 3_456
O2 Cd1 O3 140.2(3) 6_556 3_456
C7 Cd1 O3 167.3(3) . 3_456
O4 Cd1 C8 25.2(3) 3_456 3_456
O3 Cd1 C8 102.3(3) 7_565 3_456
O1 Cd1 C8 166.5(3) . 3_456
O1 Cd1 C8 166.5(3) 6_556 3_456
N2 Cd1 C8 88.16(13) . 3_456
N2 Cd1 C8 88.16(13) 6_556 3_456
O2 Cd1 C8 114.8(3) . 3_456
O2 Cd1 C8 114.8(3) 6_556 3_456
C7 Cd1 C8 141.5(3) . 3_456
O3 Cd1 C8 25.8(3) 3_456 3_456
C6 C1 C2 118.7(9) . .
C6 C1 C7 119.9(9) . .
C2 C1 C7 121.5(9) . .
C3 C2 C1 120.2(9) . .
C3 C2 N1 112.3(13) . .
C1 C2 N1 127.5(13) . .
C4 C3 C2 121.4(10) . .
C4 C3 H3A 119.5 . .
C2 C3 H3A 119.1 . .
C3 C4 C5 118.2(8) . .
C3 C4 C8 119.3(8) . .
C5 C4 C8 122.5(8) . .
C4 C5 C6 120.4(8) . .
C4 C5 H5A 119.8 . .
C6 C5 H5A 119.8 . .
C1 C6 C5 121.1(9) . .
C1 C6 H6A 119.5 . .
C5 C6 H6A 119.5 . .
O1 C7 O1 24.6(14) 6_556 .
O1 C7 O2 122.8(9) 6_556 6_556
O1 C7 O2 115.2(8) . 6_556
O1 C7 O2 115.2(8) 6_556 .
O1 C7 O2 122.8(9) . .
O2 C7 O2 31.7(9) 6_556 .
O1 C7 C1 118.8(8) 6_556 .
O1 C7 C1 118.8(8) . .
O2 C7 C1 118.3(8) 6_556 .
O2 C7 C1 118.3(8) . .
O1 C7 Cd1 59.3(5) 6_556 .
O1 C7 Cd1 59.3(5) . .
O2 C7 Cd1 63.6(5) 6_556 .
O2 C7 Cd1 63.6(5) . .
C1 C7 Cd1 178.0(7) . .
O3 C8 O4 121.4(8) . .
O3 C8 C4 120.5(8) . .
O4 C8 C4 118.1(8) . .
O3 C8 Cd1 71.4(5) . 3_556
O4 C8 Cd1 50.0(4) . 3_556
C4 C8 Cd1 168.1(7) . 3_556
N2 C9 C9 121.6(5) . 6
N2 C9 H9A 119.2 . .
C9 C9 H9A 119.2 6 .
N2 C10 C10 122.2(4) . 6
N2 C10 H10A 118.7 . .
C10 C10 H10A 119.1 6 .
O5 N1 O5 128(2) 6_556 .
O5 N1 C2 115.4(12) 6_556 .
O5 N1 C2 115.4(12) . .
C10 N2 C9 116.2(7) . .
C10 N2 Cd1 122.5(5) . .
C9 N2 Cd1 121.2(5) . .
O1 O1 C7 77.7(7) 6_556 .
O1 O1 Cd1 83.4(4) 6_556 .
C7 O1 Cd1 93.3(6) . .
O2 O2 C7 74.1(5) 6_556 .
O2 O2 Cd1 81.9(2) 6_556 .
C7 O2 Cd1 88.9(6) . .
C8 O3 Cd1 173.7(6) . 7
C8 O3 Cd1 82.8(5) . 3_556
Cd1 O3 Cd1 103.5(2) 7 3_556
C8 O4 Cd1 104.7(6) . 3_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.264(6) 3_456
Cd1 O3 2.304(7) 7_565
Cd1 O1 2.321(8) .
Cd1 O1 2.321(8) 6_556
Cd1 N2 2.339(7) .
Cd1 N2 2.339(7) 6_556
Cd1 O2 2.414(8) .
Cd1 O2 2.414(8) 6_556
Cd1 C7 2.695(8) .
Cd1 O3 2.731(6) 3_456
Cd1 C8 2.858(9) 3_456
C1 C6 1.369(14) .
C1 C2 1.383(15) .
C1 C7 1.515(12) .
C2 C3 1.379(14) .
C2 N1 1.430(16) .
C3 C4 1.377(12) .
C3 H3A 0.9297 .
C4 C5 1.380(13) .
C4 C8 1.480(12) .
C5 C6 1.388(13) .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 O1 1.244(12) 6_556
C7 O1 1.244(12) .
C7 O2 1.245(12) 6_556
C7 O2 1.245(12) .
C8 O3 1.254(13) .
C8 O4 1.260(12) .
C8 Cd1 2.858(9) 3_556
C9 N2 1.315(9) .
C9 C9 1.398(17) 6
C9 H9A 0.9300 .
C10 N2 1.313(9) .
C10 C10 1.378(16) 6
C10 H10A 0.9599 .
N1 O5 1.167(13) 6_556
N1 O5 1.167(13) .
O1 O1 0.53(3) 6_556
O2 O2 0.681(19) 6_556
O3 Cd1 2.304(7) 7
O3 Cd1 2.731(6) 3_556
O4 Cd1 2.264(6) 3_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
_platon_squeeze_void_content
1 0.298 -0.023 -0.008 1084 157 ' '
