#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:49:02 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180483 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/52/7215294.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_7215294
loop_
_publ_author_name
'Takashima, Yohei'
'Furukawa, Shuhei'
'Kitagawa, Susumu'
_publ_section_title
;
 Control of the charge-transfer interaction between a flexible porous
 coordination host and aromatic guests by framework isomerism
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3360
_journal_paper_doi               10.1039/c1ce05201b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C30 H14 N4 O8 S Zn'
_chemical_formula_weight         655.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-05-10T20:39:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 91.890(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   17.615(5)
_cell_length_b                   16.644(5)
_cell_length_c                   19.660(5)
_cell_measurement_temperature    223(2)
_cell_volume                     5761(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1213
_diffrn_reflns_av_unetI/netI     0.102
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            60561
_diffrn_reflns_theta_full        27.83
_diffrn_reflns_theta_max         27.83
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.88
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         13398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.88
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0935P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.1911
_reflns_number_gt                7775
_reflns_number_total             13398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05201b.txt
_cod_data_source_block           zn_s_ndi_nocid
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7215294
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -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
Zn1 Zn 0.060721(19) 0.10596(2) 0.489980(15) 0.03820(12) Uani 1 1 d .
S1 S 0.30547(5) 0.28426(5) 0.48659(4) 0.0490(2) Uani 1 1 d .
O3 O 0.10250(13) -0.00675(14) 0.48907(11) 0.0509(5) Uani 1 1 d .
O4 O -0.05201(11) 0.12495(13) 0.48626(10) 0.0443(5) Uani 1 1 d .
O1 O 0.19344(18) 0.15273(19) 0.48820(13) 0.0734(8) Uani 1 1 d .
C5 C 0.18325(17) -0.11567(18) 0.50340(14) 0.0385(6) Uani 1 1 d .
O5 O 0.08395(18) -0.03403(17) 0.16839(12) 0.0747(8) Uani 1 1 d .
O7 O 0.11211(18) -0.03178(18) 0.81332(12) 0.0771(8) Uani 1 1 d .
O2 O 0.09132(16) 0.22616(17) 0.49181(12) 0.0682(8) Uani 1 1 d .
N4 N 0.06878(16) 0.09881(16) 0.59876(13) 0.0480(6) Uani 1 1 d .
N2 N 0.07558(19) 0.10078(18) 0.16828(13) 0.0574(8) Uani 1 1 d .
N1 N 0.06355(15) 0.10083(16) 0.38133(12) 0.0436(6) Uani 1 1 d .
N3 N 0.08769(19) 0.10062(19) 0.81231(13) 0.0596(8) Uani 1 1 d .
O6 O 0.0711(2) 0.23510(19) 0.16847(13) 0.0983(11) Uani 1 1 d .
C13 C 0.0923(2) 0.0291(2) 0.06121(15) 0.0550(9) Uani 1 1 d .
C1 C 0.1612(2) 0.2186(3) 0.49092(15) 0.0592(10) Uani 1 1 d .
C8 C 0.1324(2) 0.0764(3) 0.28106(16) 0.0618(10) Uani 1 1 d .
H4 H 0.1775 0.0595 0.2612 0.074 Uiso 1 1 calc R
C12 C 0.0854(2) 0.0276(2) 0.13607(16) 0.0575(9) Uani 1 1 d .
C27 C 0.1443(2) 0.0860(3) 0.70090(18) 0.0737(12) Uani 1 1 d .
H11 H 0.1923 0.078 0.7221 0.088 Uiso 1 1 calc R
C26 C 0.0822(2) 0.0984(2) 0.73809(15) 0.0578(10) Uani 1 1 d .
C3 C 0.1880(2) 0.3686(2) 0.50246(18) 0.0590(9) Uani 1 1 d .
H1 H 0.1373 0.3845 0.5071 0.071 Uiso 1 1 calc R
C9 C 0.0713(2) 0.1008(2) 0.24154(15) 0.0547(9) Uani 1 1 d .
O8 O 0.0734(2) 0.23326(18) 0.81112(13) 0.0948(11) Uani 1 1 d .
C19 C 0.0996(2) 0.0294(2) 0.92047(15) 0.0561(9) Uani 1 1 d .
C7 C 0.1261(2) 0.0770(2) 0.35054(15) 0.0541(9) Uani 1 1 d .
H3 H 0.1679 0.0598 0.3777 0.065 Uiso 1 1 calc R
C16 C 0.0749(3) 0.1745(3) 0.13589(18) 0.0717(11) Uani 1 1 d .
C10 C 0.0070(2) 0.1265(3) 0.27122(16) 0.0611(10) Uani 1 1 d .
H5 H -0.0347 0.145 0.2446 0.073 Uiso 1 1 calc R
C4 C 0.25086(19) -0.0781(2) 0.49552(17) 0.0543(8) Uani 1 1 d .
H2 H 0.2559 -0.0224 0.4894 0.065 Uiso 1 1 calc R
C21 C 0.0828(3) 0.1737(3) 0.91921(17) 0.0674(11) Uani 1 1 d .
C14 C 0.0872(2) 0.1009(2) 0.02647(15) 0.0542(9) Uani 1 1 d .
C24 C 0.1012(2) 0.0279(3) 0.84528(15) 0.0568(9) Uani 1 1 d .
C30 C 0.0136(2) 0.1083(3) 0.70748(17) 0.0720(12) Uani 1 1 d .
H14 H -0.03 0.1145 0.7333 0.086 Uiso 1 1 calc R
C18 C 0.1062(2) -0.0403(3) 0.95564(16) 0.0648(10) Uani 1 1 d .
H8 H 0.1149 -0.0886 0.9323 0.078 Uiso 1 1 calc R
C25 C 0.0811(3) 0.1739(3) 0.84414(17) 0.0701(11) Uani 1 1 d .
C11 C 0.0045(2) 0.1247(2) 0.34159(15) 0.0549(9) Uani 1 1 d .
H6 H -0.0404 0.1409 0.3623 0.066 Uiso 1 1 calc R
C2 C 0.2095(2) 0.2914(2) 0.49317(16) 0.0518(8) Uani 1 1 d .
C20 C 0.0898(2) 0.1012(2) 0.95457(15) 0.0545(9) Uani 1 1 d .
C28 C 0.1351(2) 0.0853(3) 0.63138(17) 0.0722(12) Uani 1 1 d .
H12 H 0.1778 0.0748 0.6054 0.087 Uiso 1 1 calc R
C15 C 0.0790(3) 0.1732(3) 0.06032(16) 0.0678(11) Uani 1 1 d .
C17 C 0.1002(2) -0.0412(3) 0.02664(16) 0.0645(10) Uani 1 1 d .
H7 H 0.1016 -0.0903 0.0503 0.077 Uiso 1 1 calc R
C22 C 0.0756(3) 0.2429(3) -0.04596(18) 0.0863(15) Uani 1 1 d .
H9 H 0.0717 0.2917 -0.0699 0.104 Uiso 1 1 calc R
C23 C 0.0737(3) 0.2435(3) 0.02573(19) 0.0821(14) Uani 1 1 d .
H10 H 0.0689 0.2922 0.0493 0.099 Uiso 1 1 calc R
C29 C 0.0085(2) 0.1090(3) 0.63736(16) 0.0675(11) Uani 1 1 d .
H13 H -0.0394 0.117 0.6158 0.081 Uiso 1 1 calc R
C6 C 0.10688(17) -0.0789(2) 0.50291(13) 0.0400(7) Uani 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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O4 Zn1 O3 120.45(9) . .
O4 Zn1 O2 96.02(11) . .
O3 Zn1 O2 143.52(11) . .
O4 Zn1 N1 91.46(9) . .
O3 Zn1 N1 86.19(9) . .
O2 Zn1 N1 92.36(10) . .
O4 Zn1 N4 94.47(9) . .
O3 Zn1 N4 86.84(10) . .
O2 Zn1 N4 91.59(10) . .
N1 Zn1 N4 172.50(10) . .
O4 Zn1 O1 152.39(10) . .
O3 Zn1 O1 86.96(10) . .
O2 Zn1 O1 56.57(11) . .
N1 Zn1 O1 86.85(9) . .
N4 Zn1 O1 90.00(10) . .
O4 Zn1 C1 124.29(13) . .
O3 Zn1 C1 115.21(13) . .
O2 Zn1 C1 28.31(13) . .
N1 Zn1 C1 89.86(10) . .
N4 Zn1 C1 90.59(10) . .
O1 Zn1 C1 28.27(11) . .
C5 S1 C2 92.04(17) 2_556 .
C6 O3 Zn1 157.6(2) . .
C6 O4 Zn1 131.5(2) 3_556 .
C1 O1 Zn1 80.9(2) . .
C4 C5 C6 127.6(3) . .
C4 C5 S1 111.5(3) . 2_546
C6 C5 S1 120.9(2) . 2_546
C1 O2 Zn1 99.2(3) . .
C28 N4 C29 116.7(3) . .
C28 N4 Zn1 121.2(2) . .
C29 N4 Zn1 122.2(2) . .
C16 N2 C12 124.7(3) . .
C16 N2 C9 117.3(3) . .
C12 N2 C9 117.8(3) . .
C7 N1 C11 117.4(3) . .
C7 N1 Zn1 120.7(2) . .
C11 N1 Zn1 121.8(2) . .
C25 N3 C24 125.1(3) . .
C25 N3 C26 118.2(3) . .
C24 N3 C26 116.7(3) . .
C17 C13 C14 120.2(3) . .
C17 C13 C12 119.6(3) . .
C14 C13 C12 120.1(3) . .
O1 C1 O2 123.3(4) . .
O1 C1 C2 117.6(4) . .
O2 C1 C2 119.2(4) . .
O1 C1 Zn1 70.8(2) . .
O2 C1 Zn1 52.49(19) . .
C2 C1 Zn1 171.6(3) . .
C9 C8 C7 118.4(3) . .
C9 C8 H4 120.8 . .
C7 C8 H4 120.8 . .
O5 C12 N2 120.1(3) . .
O5 C12 C13 122.8(3) . .
N2 C12 C13 117.0(3) . .
C26 C27 C28 118.0(4) . .
C26 C27 H11 121 . .
C28 C27 H11 121 . .
C30 C26 C27 120.6(3) . .
C30 C26 N3 118.3(3) . .
C27 C26 N3 121.1(3) . .
C2 C3 C4 112.8(3) . 2_556
C2 C3 H1 123.6 . .
C4 C3 H1 123.6 2_556 .
C10 C9 C8 120.0(3) . .
C10 C9 N2 119.9(3) . .
C8 C9 N2 120.1(3) . .
C18 C19 C20 120.2(3) . .
C18 C19 C24 119.4(3) . .
C20 C19 C24 120.4(3) . .
N1 C7 C8 123.2(3) . .
N1 C7 H3 118.4 . .
C8 C7 H3 118.4 . .
O6 C16 N2 120.1(3) . .
O6 C16 C15 123.4(4) . .
N2 C16 C15 116.5(3) . .
C9 C10 C11 118.5(3) . .
C9 C10 H5 120.8 . .
C11 C10 H5 120.8 . .
C5 C4 C3 112.5(3) . 2_546
C5 C4 H2 123.7 . .
C3 C4 H2 123.7 2_546 .
C22 C21 C20 119.6(3) 1_556 .
C22 C21 C25 120.4(4) 1_556 .
C20 C21 C25 119.9(3) . .
C13 C14 C15 121.4(3) . .
C13 C14 C20 119.6(3) . 1_554
C15 C14 C20 118.9(3) . 1_554
O7 C24 N3 120.5(3) . .
O7 C24 C19 123.3(4) . .
N3 C24 C19 116.2(3) . .
C26 C30 C29 118.6(3) . .
C26 C30 H14 120.7 . .
C29 C30 H14 120.7 . .
C19 C18 C17 120.6(4) . 1_556
C19 C18 H8 119.7 . .
C17 C18 H8 119.7 1_556 .
O8 C25 N3 119.9(3) . .
O8 C25 C21 123.2(4) . .
N3 C25 C21 116.9(3) . .
N1 C11 C10 122.5(3) . .
N1 C11 H6 118.7 . .
C10 C11 H6 118.7 . .
C3 C2 C1 128.1(4) . .
C3 C2 S1 111.1(3) . .
C1 C2 S1 120.8(3) . .
C19 C20 C21 121.0(3) . .
C19 C20 C14 119.3(3) . 1_556
C21 C20 C14 119.7(3) . 1_556
N4 C28 C27 123.4(3) . .
N4 C28 H12 118.3 . .
C27 C28 H12 118.3 . .
C23 C15 C14 121.0(3) . .
C23 C15 C16 118.9(4) . .
C14 C15 C16 120.0(3) . .
C13 C17 C18 120.0(4) . 1_554
C13 C17 H7 120 . .
C18 C17 H7 120 1_554 .
C21 C22 C23 121.2(4) 1_554 .
C21 C22 H9 119.4 1_554 .
C23 C22 H9 119.4 . .
C15 C23 C22 119.5(4) . .
C15 C23 H10 120.2 . .
C22 C23 H10 120.2 . .
N4 C29 C30 122.6(3) . .
N4 C29 H13 118.7 . .
C30 C29 H13 118.7 . .
O3 C6 O4 126.0(3) . 3_556
O3 C6 C5 117.1(3) . .
O4 C6 C5 116.8(3) 3_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 2.010(2) .
Zn1 O3 2.015(2) .
Zn1 O2 2.072(3) .
Zn1 N1 2.140(2) .
Zn1 N4 2.142(3) .
Zn1 O1 2.465(3) .
Zn1 C1 2.578(4) .
S1 C5 1.688(3) 2_556
S1 C2 1.703(4) .
O3 C6 1.233(4) .
O4 C6 1.258(4) 3_556
O1 C1 1.236(5) .
C5 C4 1.358(4) .
C5 C6 1.478(4) .
C5 S1 1.688(3) 2_546
O5 C12 1.207(4) .
O7 C24 1.194(4) .
O2 C1 1.239(5) .
N4 C28 1.333(4) .
N4 C29 1.337(4) .
N2 C16 1.382(5) .
N2 C12 1.387(5) .
N2 C9 1.445(4) .
N1 C7 1.335(4) .
N1 C11 1.341(4) .
N3 C25 1.378(5) .
N3 C24 1.390(5) .
N3 C26 1.460(4) .
O6 C16 1.198(5) .
C13 C17 1.363(5) .
C13 C14 1.378(5) .
C13 C12 1.481(4) .
C1 C2 1.480(5) .
C8 C9 1.367(5) .
C8 C7 1.374(4) .
C8 H4 0.94 .
C27 C26 1.351(5) .
C27 C28 1.371(5) .
C27 H11 0.94 .
C26 C30 1.342(5) .
C3 C2 1.353(5) .
C3 C4 1.395(5) 2_556
C3 H1 0.94 .
C9 C10 1.360(5) .
O8 C25 1.187(5) .
C19 C18 1.354(5) .
C19 C20 1.383(5) .
C19 C24 1.480(4) .
C7 H3 0.94 .
C16 C15 1.490(5) .
C10 C11 1.386(4) .
C10 H5 0.94 .
C4 C3 1.395(5) 2_546
C4 H2 0.94 .
C21 C22 1.349(6) 1_556
C21 C20 1.396(5) .
C21 C25 1.475(5) .
C14 C15 1.386(5) .
C14 C20 1.416(4) 1_554
C30 C29 1.379(5) .
C30 H14 0.94 .
C18 C17 1.403(4) 1_556
C18 H8 0.94 .
C11 H6 0.94 .
C20 C14 1.416(4) 1_556
C28 H12 0.94 .
C15 C23 1.354(6) .
C17 C18 1.403(4) 1_554
C17 H7 0.94 .
C22 C21 1.349(5) 1_554
C22 C23 1.411(5) .
C22 H9 0.94 .
C23 H10 0.94 .
C29 H13 0.94 .
C6 O4 1.258(4) 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 0.341 -0.060 0.049 3606 562 ' '
