#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:38:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180230 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/16/7111632.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7111632
loop_
_publ_author_name
'Nakagawa, Keiji'
'Tanaka, Daisuke'
'Horike, Satoshi'
'Shimomura, Satoru'
'Higuchi, Masakazu'
'Kitagawa, Susumu'
_publ_section_title
;
 Enhanced selectivity of CO2 from a ternary gas mixture in an
 interdigitated porous framework
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              4258
_journal_page_last               4260
_journal_paper_doi               10.1039/c0cc00027b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C25 H21 N3 O5 Zn'
_chemical_formula_weight         508.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 102.11(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.14(4)
_cell_length_b                   11.35(3)
_cell_length_c                   24.67(9)
_cell_measurement_reflns_used    19572
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      3.15
_cell_volume                     4419(2)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        yadokari
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19572
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.8018
_exptl_absorpt_correction_T_min  0.8018
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(REQABA; Jacobson.,1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.029
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.656
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.656
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0777
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2335
_refine_ls_wR_factor_ref         0.2558
_reflns_number_gt                3851
_reflns_number_total             5102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00027bsup1.cif
_cod_data_source_block           cid
_cod_original_cell_volume        4419(23)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7111632
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Zn1 Zn 0.08543(3) 0.49638(3) 0.201937(18) 0.0236(2) Uani 1 1 d .
C11 C 0.1361(3) 0.4657(4) 0.41976(16) 0.0285(8) Uani 1 1 d .
H2 H 0.0795 0.4911 0.4146 0.034 Uiso 1 1 calc R
C12 C 0.1490(3) 0.4654(4) 0.52042(17) 0.0305(9) Uani 1 1 d .
H3 H 0.0921 0.4894 0.5155 0.037 Uiso 1 1 calc R
C13 C 0.1222(3) 0.4796(3) 0.31842(17) 0.0238(8) Uani 1 1 d .
C14 C 0.1721(3) 0.4496(3) 0.37517(15) 0.0279(9) Uani 1 1 d .
C15 C 0.1836(3) 0.4445(3) 0.47385(16) 0.0281(8) Uani 1 1 d .
C16 C 0.1965(3) 0.4514(4) 0.57318(16) 0.0320(9) Uani 1 1 d .
C17 C 0.2677(3) 0.4035(4) 0.48169(17) 0.0354(10) Uani 1 1 d .
C18 C 0.3023(3) 0.3845(4) 0.43440(19) 0.0430(12) Uani 1 1 d .
H4 H 0.3579 0.3557 0.4385 0.052 Uiso 1 1 calc R
C19 C 0.2555(3) 0.4078(4) 0.38270(17) 0.0379(10) Uani 1 1 d .
H5 H 0.2796 0.3956 0.3516 0.045 Uiso 1 1 calc R
C20 C 0.2793(3) 0.4101(5) 0.58065(18) 0.0435(11) Uani 1 1 d .
H6 H 0.3114 0.3988 0.6167 0.052 Uiso 1 1 calc R
C21 C 0.3145(3) 0.3858(5) 0.53611(19) 0.0477(12) Uani 1 1 d .
H7 H 0.3703 0.3570 0.5418 0.057 Uiso 1 1 calc R
O3 O 0.0452(2) 0.4985(2) 0.31164(14) 0.0315(7) Uani 1 1 d .
O4 O 0.0806(2) 0.4931(2) 0.61486(14) 0.0306(7) Uani 1 1 d .
O5 O 0.1616(2) 0.4826(2) 0.27968(12) 0.0276(6) Uani 1 1 d .
O6 O 0.2065(2) 0.4872(3) 0.66864(13) 0.0365(8) Uani 1 1 d .
N1 N 0.0811(2) 0.3065(3) 0.20159(13) 0.0272(8) Uani 1 1 d .
N2 N 0.0813(2) -0.3151(3) 0.20662(13) 0.0267(8) Uani 1 1 d .
C24 C 0.0809(2) 0.0611(4) 0.20377(15) 0.0269(9) Uani 1 1 d .
C25 C 0.0807(2) -0.0706(4) 0.20490(16) 0.0258(9) Uani 1 1 d .
C34 C 0.1592(3) 0.4779(3) 0.62228(18) 0.0314(9) Uani 1 1 d .
C26 C 0.0348(3) -0.2569(4) 0.16442(18) 0.0334(10) Uani 1 1 d .
H8 H 0.0016 -0.2997 0.1351 0.040 Uiso 1 1 calc R
C27 C 0.0153(3) 0.2446(4) 0.1744(2) 0.0382(11) Uani 1 1 d .
H9 H -0.0311 0.2860 0.1536 0.046 Uiso 1 1 calc R
C28 C 0.1513(3) 0.1235(3) 0.23121(18) 0.0328(9) Uani 1 1 d .
H10 H 0.1995 0.0843 0.2510 0.039 Uiso 1 1 calc R
C29 C 0.1481(3) 0.2463(3) 0.22848(19) 0.0332(10) Uani 1 1 d .
H11 H 0.1959 0.2889 0.2466 0.040 Uiso 1 1 calc R
C30 C 0.0112(3) 0.1233(4) 0.1749(2) 0.0375(11) Uani 1 1 d .
H12 H -0.0376 0.0836 0.1563 0.045 Uiso 1 1 calc R
C31 C 0.0335(3) -0.1347(4) 0.16210(19) 0.0382(11) Uani 1 1 d .
H13 H 0.0004 -0.0959 0.1314 0.046 Uiso 1 1 calc R
C32 C 0.1275(3) -0.1325(3) 0.24995(17) 0.0323(9) Uani 1 1 d .
H14 H 0.1597 -0.0924 0.2806 0.039 Uiso 1 1 calc R
C33 C 0.1252(3) -0.2539(3) 0.24840(18) 0.0309(9) Uani 1 1 d .
H15 H 0.1568 -0.2953 0.2788 0.037 Uiso 1 1 calc R
N3 N 0.1266(5) 0.2129(6) 0.0296(3) 0.097(2) Uani 1 1 d .
C35 C 0.1775(6) 0.2058(6) 0.0813(3) 0.093(3) Uani 1 1 d .
H16 H 0.1448 0.2247 0.1089 0.139 Uiso 1 1 calc R
H17 H 0.2240 0.2611 0.0841 0.139 Uiso 1 1 calc R
H18 H 0.1998 0.1264 0.0876 0.139 Uiso 1 1 calc R
C36 C 0.1503(7) 0.1908(9) -0.0183(4) 0.109(3) Uani 1 1 d .
H1 H 0.2076 0.1726 -0.0166 0.130 Uiso 1 1 calc R
O7 O 0.1046(7) 0.1926(8) -0.0623(4) 0.200(5) Uani 1 1 d .
C37 C 0.0428(8) 0.2403(13) 0.0253(6) 0.200(7) Uani 1 1 d .
H19 H 0.0317 0.2528 0.0620 0.301 Uiso 1 1 calc R
H20 H 0.0080 0.1759 0.0073 0.301 Uiso 1 1 calc R
H21 H 0.0295 0.3115 0.0035 0.301 Uiso 1 1 calc R
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
O5 Zn1 O3 122.86(17) . 2
O5 Zn1 O4 146.22(19) . 6_565
O3 Zn1 O4 90.88(16) 2 6_565
O5 Zn1 N2 92.57(11) . 1_565
O3 Zn1 N2 87.42(11) 2 1_565
O4 Zn1 N2 90.19(11) 6_565 1_565
O5 Zn1 N1 86.57(11) . .
O3 Zn1 N1 88.85(11) 2 .
O4 Zn1 N1 93.31(10) 6_565 .
N2 Zn1 N1 174.92(14) 1_565 .
O5 Zn1 O6 87.3(2) . 6_565
O3 Zn1 O6 149.73(17) 2 6_565
O4 Zn1 O6 59.11(16) 6_565 6_565
N2 Zn1 O6 88.67(12) 1_565 6_565
N1 Zn1 O6 96.29(12) . 6_565
O5 Zn1 C34 116.7(3) . 6_565
O3 Zn1 C34 120.4(2) 2 6_565
O4 Zn1 C34 29.87(18) 6_565 6_565
N2 Zn1 C34 87.23(13) 1_565 6_565
N1 Zn1 C34 97.63(13) . 6_565
O6 Zn1 C34 29.38(14) 6_565 6_565
C14 C11 C15 120.2(5) . .
C14 C11 H2 119.9 . .
C15 C11 H2 119.9 . .
C16 C12 C15 121.2(5) . .
C16 C12 H3 119.4 . .
C15 C12 H3 119.4 . .
O3 C13 O5 123.2(4) . .
O3 C13 C14 119.5(4) . .
O5 C13 C14 117.3(4) . .
C11 C14 C19 119.9(4) . .
C11 C14 C13 119.2(4) . .
C19 C14 C13 120.8(4) . .
C12 C15 C17 118.8(4) . .
C12 C15 C11 121.1(5) . .
C17 C15 C11 120.1(4) . .
C12 C16 C20 119.6(4) . .
C12 C16 C34 120.3(5) . .
C20 C16 C34 120.0(4) . .
C21 C17 C15 119.1(4) . .
C21 C17 C18 122.6(5) . .
C15 C17 C18 118.3(4) . .
C19 C18 C17 120.3(5) . .
C19 C18 H4 119.8 . .
C17 C18 H4 119.8 . .
C18 C19 C14 121.1(4) . .
C18 C19 H5 119.4 . .
C14 C19 H5 119.4 . .
C21 C20 C16 120.7(4) . .
C21 C20 H6 119.6 . .
C16 C20 H6 119.6 . .
C20 C21 C17 120.5(5) . .
C20 C21 H7 119.8 . .
C17 C21 H7 119.8 . .
C13 O3 Zn1 169.3(3) . 2
C34 O4 Zn1 92.2(3) . 6_566
C13 O5 Zn1 114.4(4) . .
C34 O6 Zn1 86.1(4) . 6_566
C29 N1 C27 117.3(4) . .
C29 N1 Zn1 119.2(3) . .
C27 N1 Zn1 123.4(3) . .
C33 N2 C26 118.3(4) . .
C33 N2 Zn1 123.4(3) . 1_545
C26 N2 Zn1 118.3(3) . 1_545
C28 C24 C30 118.7(4) . .
C28 C24 C25 120.4(3) . .
C30 C24 C25 120.9(3) . .
C31 C25 C32 117.8(4) . .
C31 C25 C24 121.2(3) . .
C32 C25 C24 121.0(3) . .
O6 C34 O4 122.0(5) . .
O6 C34 C16 119.4(5) . .
O4 C34 C16 118.5(4) . .
O6 C34 Zn1 64.5(4) . 6_566
O4 C34 Zn1 57.9(3) . 6_566
C16 C34 Zn1 173.7(3) . 6_566
N2 C26 C31 122.1(4) . .
N2 C26 H8 118.9 . .
C31 C26 H8 118.9 . .
N1 C27 C30 123.8(4) . .
N1 C27 H9 118.1 . .
C30 C27 H9 118.1 . .
C24 C28 C29 117.9(4) . .
C24 C28 H10 121.1 . .
C29 C28 H10 121.1 . .
N1 C29 C28 123.6(4) . .
N1 C29 H11 118.2 . .
C28 C29 H11 118.2 . .
C27 C30 C24 118.5(4) . .
C27 C30 H12 120.7 . .
C24 C30 H12 120.7 . .
C25 C31 C26 119.7(4) . .
C25 C31 H13 120.1 . .
C26 C31 H13 120.1 . .
C33 C32 C25 118.3(4) . .
C33 C32 H14 120.8 . .
C25 C32 H14 120.8 . .
N2 C33 C32 123.7(4) . .
N2 C33 H15 118.2 . .
C32 C33 H15 118.2 . .
C36 N3 C35 125.8(9) . .
C36 N3 C37 115.6(9) . .
C35 N3 C37 118.5(9) . .
N3 C35 H16 109.5 . .
N3 C35 H17 109.5 . .
H16 C35 H17 109.5 . .
N3 C35 H18 109.5 . .
H16 C35 H18 109.5 . .
H17 C35 H18 109.5 . .
O7 C36 N3 124.8(11) . .
O7 C36 H1 117.6 . .
N3 C36 H1 117.6 . .
N3 C37 H19 109.5 . .
N3 C37 H20 109.5 . .
H19 C37 H20 109.5 . .
N3 C37 H21 109.5 . .
H19 C37 H21 109.5 . .
H20 C37 H21 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 2.055(7) .
Zn1 O3 2.065(6) 2
Zn1 O4 2.136(8) 6_565
Zn1 N2 2.144(7) 1_565
Zn1 N1 2.156(7) .
Zn1 O6 2.280(6) 6_565
Zn1 C34 2.519(8) 6_565
C11 C14 1.360(7) .
C11 C15 1.413(7) .
C11 H2 0.9400 .
C12 C16 1.375(7) .
C12 C15 1.399(7) .
C12 H3 0.9400 .
C13 O3 1.236(6) .
C13 O5 1.255(6) .
C13 C14 1.501(7) .
C14 C19 1.403(7) .
C15 C17 1.410(7) .
C16 C20 1.391(7) .
C16 C34 1.492(7) .
C17 C21 1.410(7) .
C17 C18 1.412(7) .
C18 C19 1.365(7) .
C18 H4 0.9400 .
C19 H5 0.9400 .
C20 C21 1.367(8) .
C20 H6 0.9400 .
C21 H7 0.9400 .
O3 Zn1 2.065(6) 2
O4 C34 1.256(7) .
O4 Zn1 2.136(8) 6_566
O6 C34 1.239(6) .
O6 Zn1 2.280(6) 6_566
N1 C29 1.332(6) .
N1 C27 1.332(6) .
N2 C33 1.320(6) .
N2 C26 1.325(6) .
N2 Zn1 2.144(7) 1_545
C24 C28 1.389(6) .
C24 C30 1.391(6) .
C24 C25 1.495(8) .
C25 C31 1.374(6) .
C25 C32 1.395(6) .
C34 Zn1 2.519(8) 6_566
C26 C31 1.388(7) .
C26 H8 0.9400 .
C27 C30 1.378(7) .
C27 H9 0.9400 .
C28 C29 1.397(6) .
C28 H10 0.9400 .
C29 H11 0.9400 .
C30 H12 0.9400 .
C31 H13 0.9400 .
C32 C33 1.378(6) .
C32 H14 0.9400 .
C33 H15 0.9400 .
N3 C36 1.339(12) .
N3 C35 1.366(10) .
N3 C37 1.370(14) .
C35 H16 0.9700 .
C35 H17 0.9700 .
C35 H18 0.9700 .
C36 O7 1.178(9) .
C36 H1 0.9400 .
C37 H19 0.9700 .
C37 H20 0.9700 .
C37 H21 0.9700 .
