#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:15:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180175 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/71/7107127.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_7107127
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         803.21
_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                   20.993(4)
_cell_length_b                   14.236(3)
_cell_length_c                   7.4471(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2225.6(8)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0844
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8407
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_T_max  0.8691
_exptl_absorpt_correction_T_min  0.7112
_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    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         2.817
_refine_diff_density_min         -2.123
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         2114
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0801
_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)+(0.1322P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1951
_refine_ls_wR_factor_ref         0.2027
_reflns_number_gt                1631
_reflns_number_total             2114
_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               7107127
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 -0.43656(3) 0.39829(5) 0.5000 0.0241(3) Uani 1 2 d S
C1 C -0.2555(5) 0.2745(7) 0.5000 0.029(2) Uani 1 2 d SU
C2 C -0.2017(6) 0.3271(8) 0.5000 0.053(4) Uani 1 2 d SD
C3 C -0.1408(6) 0.2868(8) 0.5000 0.041(3) Uani 1 2 d SU
H3A H -0.1047 0.3247 0.5000 0.050 Uiso 1 2 calc SR
C4 C -0.1351(5) 0.1902(6) 0.5000 0.020(2) Uani 1 2 d SU
C5 C -0.1865(8) 0.1400(8) 0.5000 0.059(4) Uani 1 2 d S
H5A H -0.1823 0.0749 0.5000 0.070 Uiso 1 2 calc SR
C6 C -0.2473(6) 0.1774(8) 0.5000 0.036(3) Uani 1 2 d SU
H6A H -0.2826 0.1379 0.5000 0.043 Uiso 1 2 calc SR
C7 C -0.3205(5) 0.3155(7) 0.5000 0.027(2) Uani 1 2 d SU
C8 C -0.0683(5) 0.1503(7) 0.5000 0.028(2) Uani 1 2 d SU
C9 C -0.4123(4) 0.4696(7) 0.9061(12) 0.042(2) Uani 1 1 d .
H9A H -0.3919 0.5183 0.8459 0.051 Uiso 1 1 calc R
C10 C -0.4680(5) 0.3367(6) 0.9057(11) 0.046(2) Uani 1 1 d .
H10A H -0.4884 0.2880 0.8454 0.055 Uiso 1 1 calc R
N1 N -0.1932(15) 0.4324(17) 0.5000 0.196(12) Uani 1 2 d SDU
N2 N -0.4401(3) 0.4033(5) 0.8115(10) 0.0346(17) Uani 1 1 d .
O1 O -0.3257(4) 0.4014(6) 0.5000 0.061(3) Uani 1 2 d S
O2 O -0.3672(5) 0.2663(6) 0.5000 0.063(3) Uani 1 2 d SU
O3 O -0.0596(4) 0.0627(7) 0.5000 0.046(2) Uani 1 2 d SU
O4 O -0.0210(3) 0.2031(5) 0.5000 0.0322(18) Uani 1 2 d SU
O5 O -0.1995(13) 0.4592(19) 0.342(3) 0.289(12) 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 N2 89.68(15) 7_565 .
O4 Cd1 N2 89.68(15) 7_565 6_556
N2 Cd1 N2 174.9(3) . 6_556
O4 Cd1 O1 141.9(3) 7_565 .
N2 Cd1 O1 91.81(15) . .
N2 Cd1 O1 91.81(15) 6_556 .
O4 Cd1 O3 127.2(3) 7_565 3_456
N2 Cd1 O3 88.19(16) . 3_456
N2 Cd1 O3 88.19(16) 6_556 3_456
O1 Cd1 O3 90.9(3) . 3_456
O4 Cd1 O2 88.6(3) 7_565 .
N2 Cd1 O2 92.51(15) . .
N2 Cd1 O2 92.51(15) 6_556 .
O1 Cd1 O2 53.3(3) . .
O3 Cd1 O2 144.2(3) 3_456 .
O4 Cd1 O3 51.3(3) 7_565 7_565
N2 Cd1 O3 87.83(15) . 7_565
N2 Cd1 O3 87.83(15) 6_556 7_565
O1 Cd1 O3 166.8(3) . 7_565
O3 Cd1 O3 75.9(3) 3_456 7_565
O2 Cd1 O3 139.9(3) . 7_565
O4 Cd1 C7 115.0(3) 7_565 .
N2 Cd1 C7 92.42(15) . .
N2 Cd1 C7 92.42(15) 6_556 .
O1 Cd1 C7 26.9(3) . .
O3 Cd1 C7 117.8(3) 3_456 .
O2 Cd1 C7 26.4(3) . .
O3 Cd1 C7 166.3(3) 7_565 .
C2 C1 C6 116.5(10) . .
C2 C1 C7 123.3(10) . .
C6 C1 C7 120.2(10) . .
C1 C2 C3 122.3(11) . .
C1 C2 N1 130.4(16) . .
C3 C2 N1 107.3(16) . .
C4 C3 C2 119.1(11) . .
C5 C4 C3 118.5(11) . .
C5 C4 C8 124.5(10) . .
C3 C4 C8 117.0(9) . .
C4 C5 C6 123.9(11) . .
C5 C6 C1 119.7(11) . .
O2 C7 O1 120.6(10) . .
O2 C7 C1 121.2(10) . .
O1 C7 C1 118.2(10) . .
O2 C7 Cd1 61.4(6) . .
O1 C7 Cd1 59.2(6) . .
C1 C7 Cd1 177.3(8) . .
O4 C8 O3 118.9(10) . .
O4 C8 C4 120.8(9) . .
O3 C8 C4 120.3(10) . .
N2 C9 C9 122.4(5) . 6_557
N2 C10 C10 122.2(5) . 6_557
O5 N1 O5 142(4) 6_556 .
O5 N1 C2 106.9(19) 6_556 .
O5 N1 C2 106.9(19) . .
C9 N2 C10 115.4(8) . .
C9 N2 Cd1 122.9(6) . .
C10 N2 Cd1 121.6(5) . .
C7 O1 Cd1 93.9(7) . .
C7 O2 Cd1 92.2(7) . .
C8 O3 Cd1 169.8(8) . 3_446
C8 O3 Cd1 86.1(6) . 7_665
Cd1 O3 Cd1 104.1(3) 3_446 7_665
C8 O4 Cd1 103.7(6) . 7_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O4 2.286(7) 7_565
Cd1 N2 2.322(8) .
Cd1 N2 2.322(8) 6_556
Cd1 O1 2.328(9) .
Cd1 O3 2.341(9) 3_456
Cd1 O2 2.378(10) .
Cd1 O3 2.643(8) 7_565
Cd1 C7 2.706(10) .
C1 C2 1.354(16) .
C1 C6 1.393(15) .
C1 C7 1.485(14) .
C2 C3 1.402(16) .
C2 N1 1.51(2) .
C3 C4 1.381(14) .
C4 C5 1.294(17) .
C4 C8 1.513(14) .
C5 C6 1.384(18) .
C7 O2 1.204(13) .
C7 O1 1.228(12) .
C8 O4 1.246(12) .
C8 O3 1.261(16) .
C9 N2 1.315(11) .
C9 C9 1.399(17) 6_557
C10 N2 1.317(11) .
C10 C10 1.404(17) 6_557
N1 O5 1.244(19) 6_556
N1 O5 1.244(19) .
O3 Cd1 2.341(9) 3_446
O3 Cd1 2.643(8) 7_665
O4 Cd1 2.286(7) 7_665
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 0.291 -0.021 -0.007 1082 489 ' '
