#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:22:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180259 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/45/7114564.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_7114564
loop_
_publ_author_name
'Xiaoxia Lv'
'Liangjun Li'
'Sifu Tang'
'Chao Wang'
'Xuebo Zhao'
_publ_section_title
;
 High CO2/N2 and CO2/CH4 selectivity in a chiral metal-organic framework
 with contracted pores and multiple functionalities
;
_journal_name_full               Chem.Commun.
_journal_page_first              6886
_journal_paper_doi               10.1039/C4CC00334A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C23 H18 N2 O5 Zn'
_chemical_formula_weight         467.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   6.215(2)
_cell_length_b                   20.656(8)
_cell_length_c                   25.022(10)
_cell_measurement_temperature    296(2)
_cell_volume                     3212(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0921
_diffrn_reflns_av_sigmaI/netI    0.1695
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13374
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.9253
_exptl_absorpt_correction_T_min  0.8581
_exptl_crystal_density_diffrn    0.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5551
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0788P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.2052
_reflns_number_gt                2965
_reflns_number_total             5551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00334a2.cif
_cod_data_source_block           lvl15zn
_cod_original_cell_volume        3213(2)
_cod_database_code               7114564
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.13148(17) 0.80710(5) 1.13430(3) 0.0384(3) Uani 1 1 d . . .
N1 N 0.7534(11) 0.6053(3) 0.8552(2) 0.0375(18) Uani 1 1 d . . .
N2 N 0.9390(12) 0.5307(4) 0.8094(3) 0.046(2) Uani 1 1 d . A .
H2 H 1.0141 0.5131 0.7845 0.055 Uiso 1 1 calc R . .
O1 O 0.1559(10) 0.7430(3) 1.07543(19) 0.0375(14) Uani 1 1 d . . .
O1W O -0.1879(8) 0.8107(3) 1.15584(19) 0.0425(15) Uani 1 1 d . . .
H1WA H -0.1375 0.7829 1.1341 0.051 Uiso 1 1 d R . .
H1WB H -0.1321 0.8299 1.1292 0.051 Uiso 1 1 d R . .
O2 O 0.4837(11) 0.7723(3) 1.0952(2) 0.0553(19) Uani 1 1 d . . .
O3 O 1.5800(16) 0.2634(6) 0.7386(4) 0.149(5) Uani 1 1 d . . .
O4 O 1.2683(11) 0.2364(3) 0.7012(2) 0.0550(19) Uani 1 1 d . . .
C1 C 0.3688(19) 0.7386(4) 1.0703(3) 0.040(2) Uani 1 1 d . . .
C2 C 0.4438(13) 0.6888(4) 1.0339(3) 0.0308(19) Uani 1 1 d . . .
C3 C 0.3255(18) 0.6601(4) 0.9955(3) 0.048(3) Uani 1 1 d . . .
H3 H 0.1851 0.6745 0.9906 0.058 Uiso 1 1 calc R . .
C4 C 0.398(2) 0.6110(5) 0.9632(3) 0.074(4) Uani 1 1 d . . .
H4 H 0.3108 0.5922 0.9374 0.088 Uiso 1 1 calc R . .
C5 C 0.616(2) 0.5902(5) 0.9712(4) 0.069(4) Uani 1 1 d . . .
C6 C 0.7430(19) 0.6164(6) 1.0096(4) 0.063(3) Uani 1 1 d . . .
H6 H 0.8803 0.6005 1.0164 0.076 Uiso 1 1 calc R . .
C7 C 0.6568(17) 0.6694(4) 1.0392(3) 0.052(3) Uani 1 1 d . . .
H7 H 0.7458 0.6916 1.0628 0.063 Uiso 1 1 calc R . .
C8 C 0.700(2) 0.5378(7) 0.9390(5) 0.115(6) Uani 1 1 d . A .
C9 C 0.748(2) 0.4747(6) 0.9570(4) 0.102(3) Uani 1 1 d DU . .
C10 C 0.866(3) 0.4268(5) 0.9249(4) 0.102(3) Uani 1 1 d DU A .
C11 C 0.929(2) 0.4382(6) 0.8747(4) 0.087(4) Uani 1 1 d . . .
C12 C 0.880(3) 0.5030(6) 0.8565(4) 0.102(3) Uani 1 1 d . A .
C13 C 0.775(2) 0.5520(6) 0.8852(4) 0.102(3) Uani 1 1 d . . .
C14 C 0.615(6) 0.4453(9) 1.0084(9) 0.132(10) Uani 0.619(16) 1 d PD A 1
H14A H 0.4730 0.4328 0.9971 0.198 Uiso 0.619(16) 1 calc PR A 1
H14B H 0.6038 0.4778 1.0357 0.198 Uiso 0.619(16) 1 calc PR A 1
H14C H 0.6891 0.4082 1.0223 0.198 Uiso 0.619(16) 1 calc PR A 1
C14' C 0.783(9) 0.4708(18) 1.0229(8) 0.132(10) Uani 0.381(16) 1 d PDU A 2
H14D H 0.9246 0.4855 1.0318 0.198 Uiso 0.381(16) 1 calc PR A 2
H14E H 0.7648 0.4269 1.0346 0.198 Uiso 0.381(16) 1 calc PR A 2
H14F H 0.6781 0.4978 1.0402 0.198 Uiso 0.381(16) 1 calc PR A 2
C15 C 0.838(6) 0.3474(7) 0.9349(9) 0.132(10) Uani 0.619(16) 1 d PDU A 1
H15A H 0.7074 0.3327 0.9183 0.198 Uiso 0.619(16) 1 calc PR A 1
H15B H 0.8320 0.3387 0.9725 0.198 Uiso 0.619(16) 1 calc PR A 1
H15C H 0.9583 0.3250 0.9195 0.198 Uiso 0.619(16) 1 calc PR A 1
C15' C 1.016(6) 0.3752(17) 0.9598(12) 0.132(10) Uani 0.381(16) 1 d PD A 2
H15D H 1.1372 0.3976 0.9746 0.198 Uiso 0.381(16) 1 calc PR A 2
H15E H 1.0650 0.3411 0.9368 0.198 Uiso 0.381(16) 1 calc PR A 2
H15F H 0.9313 0.3571 0.9883 0.198 Uiso 0.381(16) 1 calc PR A 2
C16 C 0.8579(18) 0.5904(5) 0.8094(3) 0.048(2) Uani 1 1 d . . .
H16 H 0.8717 0.6189 0.7808 0.058 Uiso 1 1 calc R A .
C17 C 1.047(2) 0.3959(5) 0.8398(5) 0.074(4) Uani 1 1 d . A .
C18 C 1.248(2) 0.3775(7) 0.8516(5) 0.112(3) Uani 1 1 d . . .
H18 H 1.3135 0.3918 0.8829 0.134 Uiso 1 1 calc R A .
C19 C 1.362(3) 0.3359(6) 0.8163(5) 0.112(3) Uani 1 1 d . A .
H19 H 1.5054 0.3260 0.8236 0.134 Uiso 1 1 calc R . .
C20 C 1.2698(17) 0.3110(5) 0.7732(3) 0.053(3) Uani 1 1 d . . .
C21 C 1.060(2) 0.3220(7) 0.7641(5) 0.112(3) Uani 1 1 d . A .
H21 H 0.9863 0.2986 0.7382 0.134 Uiso 1 1 calc R . .
C22 C 0.954(2) 0.3698(7) 0.7949(5) 0.112(3) Uani 1 1 d . . .
H22 H 0.8186 0.3839 0.7845 0.134 Uiso 1 1 calc R A .
C23 C 1.389(2) 0.2649(5) 0.7347(4) 0.056(3) Uani 1 1 d . A .
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'
Zn Zn 0.2839 1.4301 '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
N1 Zn1 O4 100.4(3) 4_467 2_665
N1 Zn1 O1 132.7(3) 4_467 .
O4 Zn1 O1 107.3(3) 2_665 .
N1 Zn1 O1W 107.6(3) 4_467 .
O4 Zn1 O1W 95.6(2) 2_665 .
O1 Zn1 O1W 107.0(2) . .
C13 N1 C16 103.8(8) . .
C13 N1 Zn1 135.7(6) . 4_567
C16 N1 Zn1 120.3(6) . 4_567
C16 N2 C12 106.9(8) . .
C1 O1 Zn1 101.1(5) . .
C23 O4 Zn1 125.2(6) . 2_664
O2 C1 O1 120.8(8) . .
O2 C1 C2 123.9(10) . .
O1 C1 C2 115.3(9) . .
C3 C2 C7 117.5(8) . .
C3 C2 C1 125.8(8) . .
C7 C2 C1 116.8(8) . .
C2 C3 C4 124.4(11) . .
C3 C4 C5 116.8(12) . .
C6 C5 C4 121.9(10) . .
C6 C5 C8 118.9(14) . .
C4 C5 C8 119.2(14) . .
C5 C6 C7 117.1(11) . .
C2 C7 C6 122.0(10) . .
C9 C8 C5 126.1(10) . .
C9 C8 C13 114.3(9) . .
C5 C8 C13 118.8(10) . .
C8 C9 C10 123.6(9) . .
C8 C9 C14 118.8(12) . .
C10 C9 C14 115.5(12) . .
C8 C9 C14' 112.8(16) . .
C10 C9 C14' 116.5(17) . .
C14 C9 C14' 43.4(17) . .
C11 C10 C9 122.8(10) . .
C11 C10 C15' 116.1(16) . .
C9 C10 C15' 115.0(15) . .
C11 C10 C15 110.2(11) . .
C9 C10 C15 121.9(12) . .
C15' C10 C15 49.4(15) . .
C10 C11 C12 113.5(10) . .
C10 C11 C17 127.8(11) . .
C12 C11 C17 118.6(9) . .
N2 C12 C13 105.3(10) . .
N2 C12 C11 127.4(10) . .
C13 C12 C11 127.2(10) . .
N1 C13 C12 110.7(9) . .
N1 C13 C8 130.6(10) . .
C12 C13 C8 118.6(11) . .
N2 C16 N1 113.1(8) . .
C18 C17 C22 117.4(12) . .
C18 C17 C11 121.1(13) . .
C22 C17 C11 121.4(12) . .
C17 C18 C19 120.1(13) . .
C20 C19 C18 121.5(14) . .
C19 C20 C21 119.5(12) . .
C19 C20 C23 122.5(11) . .
C21 C20 C23 117.8(10) . .
C20 C21 C22 118.6(13) . .
C17 C22 C21 121.6(13) . .
O3 C23 O4 129.2(10) . .
O3 C23 C20 116.4(10) . .
O4 C23 C20 114.4(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 1.979(7) 4_467
Zn1 O4 2.000(6) 2_665
Zn1 O1 1.987(5) .
Zn1 O1W 2.058(5) .
N1 C13 1.339(12) .
N1 C16 1.353(10) .
N1 Zn1 1.979(7) 4_567
N2 C16 1.331(11) .
N2 C12 1.358(12) .
O1 C1 1.332(12) .
O2 C1 1.177(11) .
O3 C23 1.191(13) .
O4 C23 1.269(12) .
O4 Zn1 2.000(6) 2_664
C1 C2 1.451(11) .
C2 C3 1.347(12) .
C2 C7 1.390(12) .
C3 C4 1.374(12) .
C4 C5 1.431(17) .
C5 C6 1.359(16) .
C5 C8 1.446(14) .
C6 C7 1.425(13) .
C8 C9 1.414(15) .
C8 C13 1.456(14) .
C9 C10 1.469(15) .
C9 C14 1.645(16) .
C9 C14' 1.663(18) .
C10 C11 1.338(13) .
C10 C15' 1.664(19) .
C10 C15 1.668(15) .
C11 C12 1.446(15) .
C11 C17 1.436(14) .
C12 C13 1.404(14) .
C17 C18 1.340(16) .
C17 C22 1.375(16) .
C18 C19 1.420(15) .
C19 C20 1.328(14) .
C20 C21 1.340(16) .
C20 C23 1.545(14) .
C21 C22 1.415(16) .
