#------------------------------------------------------------------------------
#$Date: 2015-05-14 00:09:52 +0300 (Thu, 14 May 2015) $
#$Revision: 136478 $
#$URL: svn://www.crystallography.net/cod/cif/2/30/05/2300506.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300506
loop_
_publ_author_name
'Kong, Jianfei'
'Du, Jialei'
'Wang, Jiren'
'Chen, Zuofeng'
_publ_section_title
;
 Supramolecular organic frameworks of a Schiff base showing selective
 guest adsorption
;
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S1600576715005889
_journal_volume                  48
_journal_year                    2015
_chemical_formula_sum            'C24 H22 Cl6 N2 O4'
_chemical_formula_weight         615.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 99.6780(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8524(3)
_cell_length_b                   11.9655(5)
_cell_length_c                   17.3274(8)
_cell_measurement_temperature    193(2)
_cell_volume                     1400.50(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3190
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.8816
_exptl_absorpt_correction_T_min  0.8006
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0592
_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)+(0.1157P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1826
_reflns_number_gt                1828
_reflns_number_total             3190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            te5001sup1.cif
_cod_data_source_block           wang13a
_cod_database_code               2300506
_publcif_datablock.id            {94dc9fbb-342b-4ff8-bb09-d7ad000295a4}
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 1.0349(10) 0.7239(10) -0.0001(8) 0.156(3) Uani 0.73(4) 1 d P A 1
Cl2 Cl 1.0462(9) 0.5887(6) 0.1415(3) 0.098(2) Uani 0.44(3) 1 d P A 1
Cl3 Cl 0.6933(7) 0.6494(4) 0.0541(3) 0.1031(17) Uani 0.524(15) 1 d P A 1
C12 C 0.9335(18) 0.6091(11) 0.0360(8) 0.050(4) Uani 0.231(10) 1 d P A 1
H12A H 0.9337 0.5406 0.0030 0.060 Uiso 0.231(10) 1 calc PR A 1
Cl1` Cl 1.041(3) 0.700(2) -0.0128(11) 0.146(5) Uani 0.27(4) 1 d P A 2
Cl2` Cl 1.0847(17) 0.5637(12) 0.1188(12) 0.190(4) Uani 0.56(3) 1 d P A 2
Cl3` Cl 0.6903(10) 0.6137(14) 0.0339(8) 0.216(4) Uani 0.476(15) 1 d P A 2
C12` C 0.9134(11) 0.6877(6) 0.0855(6) 0.132(4) Uani 0.769(10) 1 d P A 2
H12B H 0.9032 0.7534 0.1202 0.159 Uiso 0.769(10) 1 calc PR A 2
O1 O 0.0800(3) 0.09820(16) 0.17577(12) 0.0438(5) Uani 1 1 d . . .
H1 H 0.135(7) 0.102(4) 0.152(3) 0.085(16) Uiso 1 1 d . . .
O2 O 0.3331(3) -0.07374(16) 0.18351(12) 0.0571(6) Uani 1 1 d . . .
N1 N 0.0845(3) -0.34653(17) 0.38696(11) 0.0361(5) Uani 1 1 d . . .
C1 C 0.0572(4) 0.0090(2) 0.22116(14) 0.0378(6) Uani 1 1 d . . .
C11 C 0.4521(5) -0.1683(2) 0.1764(2) 0.0655(9) Uani 1 1 d . . .
H11C H 0.5503 -0.1497 0.1433 0.098 Uiso 1 1 calc R . .
H11B H 0.3685 -0.2298 0.1525 0.098 Uiso 1 1 calc R . .
H11A H 0.5199 -0.1910 0.2284 0.098 Uiso 1 1 calc R . .
C2 C -0.0956(4) 0.0085(2) 0.26281(17) 0.0494(7) Uani 1 1 d . . .
H2 H -0.189(5) 0.067(3) 0.2537(19) 0.064(9) Uiso 1 1 d . . .
C3 C -0.1221(5) -0.0806(2) 0.31062(18) 0.0516(7) Uani 1 1 d . . .
H3 H -0.223(5) -0.085(3) 0.3324(19) 0.057(9) Uiso 1 1 d . . .
C4 C 0.0049(4) -0.1715(2) 0.31803(15) 0.0423(6) Uani 1 1 d . . .
C5 C 0.1595(4) -0.1712(2) 0.27478(15) 0.0412(6) Uani 1 1 d . . .
H5 H 0.235(3) -0.219(2) 0.2785(13) 0.026(6) Uiso 1 1 d . . .
C6 C 0.1861(4) -0.0834(2) 0.22695(14) 0.0393(6) Uani 1 1 d . . .
C7 C -0.0234(4) -0.2601(2) 0.37227(15) 0.0422(6) Uani 1 1 d . . .
H7 H -0.123(4) -0.247(2) 0.3996(17) 0.049(8) Uiso 1 1 d . . .
C8 C 0.0368(3) -0.42326(19) 0.44352(13) 0.0342(5) Uani 1 1 d . . .
C9 C 0.1915(4) -0.4735(2) 0.49299(14) 0.0385(6) Uani 1 1 d . . .
H9 H 0.317(4) -0.459(2) 0.4862(16) 0.042(7) Uiso 1 1 d . . .
C10 C -0.1564(4) -0.4512(2) 0.45057(14) 0.0373(6) Uani 1 1 d . . .
H10 H -0.261(4) -0.422(2) 0.4189(15) 0.034(6) Uiso 1 1 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'
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'
Cl Cl 0.1484 0.1585 '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
Cl1 C12 Cl3 106.9(8) .
Cl1 C12 Cl2 109.6(8) .
Cl3 C12 Cl2 96.0(7) .
Cl3` C12` Cl2` 100.9(7) .
Cl3` C12` Cl1` 93.7(9) .
Cl2` C12` Cl1` 88.9(11) .
C6 O2 C11 118.2(2) .
C7 N1 C8 118.0(2) .
O1 C1 C2 119.0(2) .
O1 C1 C6 122.0(2) .
C2 C1 C6 119.0(2) .
C1 C2 C3 120.6(3) .
C2 C3 C4 121.2(3) .
C3 C4 C5 118.0(2) .
C3 C4 C7 118.9(2) .
C5 C4 C7 123.1(2) .
C6 C5 C4 121.1(2) .
O2 C6 C5 125.9(2) .
O2 C6 C1 114.1(2) .
C5 C6 C1 120.0(2) .
N1 C7 C4 125.9(2) .
C9 C8 C10 118.9(2) .
C9 C8 N1 117.8(2) .
C10 C8 N1 123.3(2) .
C10 C9 C8 121.1(2) 3_546
C9 C10 C8 120.0(2) 3_546
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C12 1.705(14) .
Cl2 C12 1.877(14) .
Cl3 C12 1.793(13) .
Cl1` C12` 2.045(18) .
Cl2` C12` 1.919(15) .
Cl3` C12` 1.860(13) .
O1 C1 1.351(3) .
O2 C6 1.360(3) .
O2 C11 1.412(3) .
N1 C7 1.272(3) .
N1 C8 1.421(3) .
C1 C2 1.368(4) .
C1 C6 1.407(3) .
C2 C3 1.380(4) .
C3 C4 1.386(4) .
C4 C5 1.396(4) .
C4 C7 1.451(3) .
C5 C6 1.370(3) .
C8 C9 1.384(3) .
C8 C10 1.390(3) .
C9 C10 1.380(3) 3_546
C10 C9 1.380(3) 3_546
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_4
O1 C1 C2 C3 -179.1(3) .
C6 C1 C2 C3 0.8(4) .
C1 C2 C3 C4 0.2(5) .
C2 C3 C4 C5 -0.8(5) .
C2 C3 C4 C7 176.7(3) .
C3 C4 C5 C6 0.6(4) .
C7 C4 C5 C6 -176.9(3) .
C11 O2 C6 C5 10.6(4) .
C11 O2 C6 C1 -170.9(3) .
C4 C5 C6 O2 178.8(3) .
C4 C5 C6 C1 0.4(4) .
O1 C1 C6 O2 0.3(3) .
C2 C1 C6 O2 -179.7(2) .
O1 C1 C6 C5 178.9(2) .
C2 C1 C6 C5 -1.1(4) .
C8 N1 C7 C4 178.5(2) .
C3 C4 C7 N1 -177.7(3) .
C5 C4 C7 N1 -0.3(4) .
C7 N1 C8 C9 -142.2(2) .
C7 N1 C8 C10 38.8(3) .
C10 C8 C9 C10 -1.0(4) 3_546
N1 C8 C9 C10 179.9(2) 3_546
C9 C8 C10 C9 1.0(4) 3_546
N1 C8 C10 C9 -180.0(2) 3_546

_cod_database_fobs_code 2300506
