#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:49:02 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180483 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/52/7215293.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_7215293
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         655.93
_chemical_name_common            Zn_NDI_CID
_chemical_name_systematic
;
Zn_NDI_CID
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-05-07T18:52:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.108(7)
_cell_angle_beta                 104.184(5)
_cell_angle_gamma                105.905(6)
_cell_formula_units_Z            2
_cell_length_a                   10.373(6)
_cell_length_b                   11.875(7)
_cell_length_c                   15.088(9)
_cell_measurement_temperature    93(2)
_cell_volume                     1718.1(18)
_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      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.1156
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19158
_diffrn_reflns_theta_full        27.81
_diffrn_reflns_theta_max         27.81
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.82
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         2.326
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1177P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2074
_refine_ls_wR_factor_ref         0.2183
_reflns_number_gt                5156
_reflns_number_total             7742
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05201b.txt
_cod_data_source_block           cid
_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_original_cell_volume        1718.2(17)
_cod_database_code               7215293
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Zn01 Zn 0.56708(5) 0.39462(5) 0.43062(3) 0.01951(18) Uani 1 1 d .
S1 S 0.97271(12) 0.61771(10) 0.57350(8) 0.0219(3) Uani 1 1 d .
O6 O 0.7257(4) -0.0159(3) 0.7022(2) 0.0313(8) Uani 1 1 d .
O5 O 0.3562(4) 0.0878(3) 0.7494(3) 0.0358(9) Uani 1 1 d .
O3 O 0.6645(3) 0.5370(3) 0.5276(2) 0.0296(8) Uani 1 1 d .
O2 O 0.6413(3) 0.1822(3) 0.3526(2) 0.0299(8) Uani 1 1 d .
O1 O 0.7399(3) 0.3731(3) 0.4070(2) 0.0274(7) Uani 1 1 d .
O4 O 0.3596(3) 0.3140(3) 0.3877(2) 0.0239(7) Uani 1 1 d .
O8 O 0.6884(4) 0.6119(4) 0.0514(3) 0.0430(10) Uani 1 1 d .
N2 N 0.5503(4) 0.0448(3) 0.7339(3) 0.0243(9) Uani 1 1 d .
N1 N 0.5641(4) 0.2759(4) 0.5337(3) 0.0239(9) Uani 1 1 d .
C5 C 0.8651(4) 0.6916(4) 0.6034(3) 0.0202(9) Uani 1 1 d .
O7 O 0.3301(4) 0.7304(4) 0.1057(3) 0.0434(10) Uani 1 1 d .
C4 C 0.9372(5) 0.8034(4) 0.6468(3) 0.0275(11) Uani 1 1 d .
H2 H 0.8949 0.8574 0.6676 0.033 Uiso 1 1 calc R
N4 N 0.5402(4) 0.4993(4) 0.3177(3) 0.0269(9) Uani 1 1 d .
C9 C 0.5605(5) 0.1267(4) 0.6659(3) 0.0242(10) Uani 1 1 d .
C26 C 0.5308(5) 0.6217(4) 0.1674(3) 0.0272(11) Uani 1 1 d .
N3 N 0.5204(5) 0.6823(4) 0.0851(3) 0.0303(10) Uani 1 1 d .
C20 C 0.5238(5) 0.8176(4) -0.0619(3) 0.0267(11) Uani 1 1 d .
C14 C 0.5292(5) 0.8899(5) -0.1324(3) 0.0263(10) Uani 1 1 d .
C3 C 1.0817(5) 0.8293(5) 0.6572(3) 0.0278(11) Uani 1 1 d .
H1 H 1.1475 0.9028 0.686 0.033 Uiso 1 1 calc R
C28 C 0.4265(6) 0.4731(5) 0.2486(3) 0.0326(12) Uani 1 1 d .
H12 H 0.3476 0.4123 0.2528 0.039 Uiso 1 1 calc R
C19 C 0.4182(5) 0.8087(5) -0.0165(3) 0.0296(11) Uani 1 1 d .
C21 C 0.6192(5) 0.7534(5) -0.0405(3) 0.0293(11) Uani 1 1 d .
C29 C 0.6492(5) 0.5926(5) 0.3142(3) 0.0299(11) Uani 1 1 d .
H13 H 0.7308 0.6164 0.3645 0.036 Uiso 1 1 calc R
C11 C 0.6557(5) 0.3065(5) 0.6177(4) 0.0339(12) Uani 1 1 d .
H6 H 0.7226 0.3824 0.6312 0.041 Uiso 1 1 calc R
C12 C 0.4380(5) 0.0325(4) 0.7728(3) 0.0285(11) Uani 1 1 d .
C15 C 0.6318(5) 0.8967(4) -0.1803(3) 0.0260(10) Uani 1 1 d .
C18 C 0.3244(6) 0.8705(5) -0.0387(3) 0.0309(11) Uani 1 1 d .
H8 H 0.2558 0.8653 -0.0061 0.037 Uiso 1 1 calc R
C10 C 0.6567(6) 0.2327(5) 0.6850(4) 0.0370(13) Uani 1 1 d .
H5 H 0.7237 0.2563 0.7433 0.044 Uiso 1 1 calc R
C24 C 0.4169(6) 0.7379(5) 0.0623(3) 0.0312(11) Uani 1 1 d .
C23 C 0.7263(6) 0.8343(5) -0.1569(3) 0.0312(11) Uani 1 1 d .
H10 H 0.7965 0.8402 -0.1882 0.037 Uiso 1 1 calc R
C17 C 0.3291(5) 0.9417(5) -0.1095(3) 0.0304(11) Uani 1 1 d .
H7 H 0.2626 0.9837 -0.1255 0.037 Uiso 1 1 calc R
C27 C 0.4155(6) 0.5288(5) 0.1707(3) 0.0344(12) Uani 1 1 d .
H11 H 0.3331 0.5051 0.1211 0.041 Uiso 1 1 calc R
C25 C 0.6154(6) 0.6760(5) 0.0344(4) 0.0323(12) Uani 1 1 d .
C22 C 0.7188(5) 0.7619(5) -0.0867(3) 0.0317(11) Uani 1 1 d .
H9 H 0.7837 0.7184 -0.071 0.038 Uiso 1 1 calc R
C16 C 0.6417(5) -0.0245(4) 0.7471(3) 0.0278(11) Uani 1 1 d .
C2 C 0.8833(5) 0.2629(4) 0.3786(3) 0.0221(10) Uani 1 1 d .
C13 C 0.4290(5) 0.9511(4) -0.1558(3) 0.0272(11) Uani 1 1 d .
C6 C 0.7122(5) 0.6328(4) 0.5783(3) 0.0205(9) Uani 1 1 d .
C30 C 0.6425(6) 0.6529(5) 0.2385(4) 0.0357(13) Uani 1 1 d .
H14 H 0.7194 0.7179 0.2375 0.043 Uiso 1 1 calc R
C8 C 0.4662(6) 0.0897(5) 0.5798(3) 0.0353(13) Uani 1 1 d .
H4 H 0.3995 0.0137 0.5653 0.042 Uiso 1 1 calc R
C1 C 0.7412(5) 0.2711(4) 0.3786(3) 0.0214(9) Uani 1 1 d .
C7 C 0.4744(6) 0.1697(4) 0.5155(3) 0.0335(12) Uani 1 1 d .
H3 H 0.4119 0.1462 0.4556 0.04 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 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
O1 Zn01 O4 138.12(15) . .
O1 Zn01 O3 95.74(15) . .
O4 Zn01 O3 126.10(13) . .
O1 Zn01 N1 93.33(14) . .
O4 Zn01 N1 84.53(14) . .
O3 Zn01 N1 91.85(15) . .
O1 Zn01 N4 91.53(14) . .
O4 Zn01 N4 87.59(14) . .
O3 Zn01 N4 94.01(16) . .
N1 Zn01 N4 171.97(16) . .
C5 S1 C2 91.2(2) . 2_766
C6 O3 Zn01 170.4(3) . .
C1 O1 Zn01 119.5(3) . .
C6 O4 Zn01 113.9(3) 2_666 .
C16 N2 C12 125.4(4) . .
C16 N2 C9 118.0(4) . .
C12 N2 C9 116.2(4) . .
C7 N1 C11 117.8(4) . .
C7 N1 Zn01 120.8(3) . .
C11 N1 Zn01 121.4(3) . .
C4 C5 C6 128.4(4) . .
C4 C5 S1 112.1(3) . .
C6 C5 S1 119.5(3) . .
C5 C4 C3 112.3(4) . .
C5 C4 H2 123.8 . .
C3 C4 H2 123.8 . .
C28 N4 C29 117.6(4) . .
C28 N4 Zn01 123.4(3) . .
C29 N4 Zn01 118.8(3) . .
C10 C9 C8 121.3(5) . .
C10 C9 N2 121.9(4) . .
C8 C9 N2 116.8(4) . .
C30 C26 C27 119.4(5) . .
C30 C26 N3 122.7(5) . .
C27 C26 N3 118.0(4) . .
C24 N3 C25 125.5(4) . .
C24 N3 C26 118.5(4) . .
C25 N3 C26 116.0(4) . .
C21 C20 C14 119.6(4) . .
C21 C20 C19 121.6(4) . .
C14 C20 C19 118.8(4) . .
C20 C14 C13 119.2(4) . .
C20 C14 C15 119.3(4) . .
C13 C14 C15 121.5(4) . .
C2 C3 C4 112.6(5) 2_766 .
C2 C3 H1 123.7 2_766 .
C4 C3 H1 123.7 . .
N4 C28 C27 123.8(5) . .
N4 C28 H12 118.1 . .
C27 C28 H12 118.1 . .
C18 C19 C20 121.1(4) . .
C18 C19 C24 119.6(5) . .
C20 C19 C24 119.1(5) . .
C22 C21 C20 120.4(4) . .
C22 C21 C25 119.1(5) . .
C20 C21 C25 120.5(5) . .
N4 C29 C30 120.7(5) . .
N4 C29 H13 119.6 . .
C30 C29 H13 119.6 . .
N1 C11 C10 122.9(5) . .
N1 C11 H6 118.5 . .
C10 C11 H6 118.5 . .
O5 C12 N2 120.3(4) . .
O5 C12 C13 123.2(5) . 1_546
N2 C12 C13 116.4(4) . 1_546
C23 C15 C14 120.0(4) . .
C23 C15 C16 119.9(4) . 1_564
C14 C15 C16 120.0(4) . 1_564
C19 C18 C17 120.0(5) . .
C19 C18 H8 120 . .
C17 C18 H8 120 . .
C9 C10 C11 118.1(5) . .
C9 C10 H5 121 . .
C11 C10 H5 121 . .
O7 C24 N3 121.5(4) . .
O7 C24 C19 121.6(5) . .
N3 C24 C19 116.9(4) . .
C15 C23 C22 119.8(5) . .
C15 C23 H10 120.1 . .
C22 C23 H10 120.1 . .
C13 C17 C18 120.3(5) . .
C13 C17 H7 119.8 . .
C18 C17 H7 119.8 . .
C28 C27 C26 117.3(5) . .
C28 C27 H11 121.3 . .
C26 C27 H11 121.3 . .
O8 C25 N3 121.1(5) . .
O8 C25 C21 123.4(5) . .
N3 C25 C21 115.5(4) . .
C21 C22 C23 120.7(5) . .
C21 C22 H9 119.6 . .
C23 C22 H9 119.6 . .
O6 C16 N2 120.3(4) . .
O6 C16 C15 123.4(5) . 1_546
N2 C16 C15 116.3(4) . 1_546
C3 C2 C1 128.7(4) 2_766 .
C3 C2 S1 111.8(4) 2_766 2_766
C1 C2 S1 119.5(4) . 2_766
C17 C13 C14 120.6(4) . .
C17 C13 C12 119.8(5) . 1_564
C14 C13 C12 119.6(4) . 1_564
O3 C6 O4 125.0(4) . 2_666
O3 C6 C5 118.7(4) . .
O4 C6 C5 116.3(4) 2_666 .
C26 C30 C29 121.0(5) . .
C26 C30 H14 119.5 . .
C29 C30 H14 119.5 . .
C9 C8 C7 116.5(5) . .
C9 C8 H4 121.7 . .
C7 C8 H4 121.7 . .
O2 C1 O1 127.1(4) . .
O2 C1 C2 118.8(4) . .
O1 C1 C2 114.2(4) . .
N1 C7 C8 123.3(5) . .
N1 C7 H3 118.3 . .
C8 C7 H3 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn01 O1 1.989(3) .
Zn01 O4 2.022(3) .
Zn01 O3 2.022(4) .
Zn01 N1 2.155(4) .
Zn01 N4 2.170(4) .
S1 C5 1.720(4) .
S1 C2 1.721(5) 2_766
O6 C16 1.215(6) .
O5 C12 1.208(6) .
O3 C6 1.239(6) .
O2 C1 1.224(6) .
O1 C1 1.268(6) .
O4 C6 1.275(5) 2_666
O8 C25 1.209(6) .
N2 C16 1.404(6) .
N2 C12 1.405(6) .
N2 C9 1.454(6) .
N1 C7 1.314(6) .
N1 C11 1.346(6) .
C5 C4 1.369(7) .
C5 C6 1.488(6) .
O7 C24 1.225(6) .
C4 C3 1.411(6) .
C4 H2 0.95 .
N4 C28 1.318(6) .
N4 C29 1.363(6) .
C9 C10 1.340(7) .
C9 C8 1.385(7) .
C26 C30 1.320(8) .
C26 C27 1.400(7) .
C26 N3 1.465(6) .
N3 C24 1.393(7) .
N3 C25 1.402(7) .
C20 C21 1.396(7) .
C20 C14 1.404(6) .
C20 C19 1.411(7) .
C14 C13 1.412(7) .
C14 C15 1.414(7) .
C3 C2 1.369(7) 2_766
C3 H1 0.95 .
C28 C27 1.375(7) .
C28 H12 0.95 .
C19 C18 1.363(7) .
C19 C24 1.493(6) .
C21 C22 1.365(7) .
C21 C25 1.496(7) .
C29 C30 1.378(7) .
C29 H13 0.95 .
C11 C10 1.376(7) .
C11 H6 0.95 .
C12 C13 1.489(7) 1_546
C15 C23 1.376(7) .
C15 C16 1.482(6) 1_564
C18 C17 1.399(7) .
C18 H8 0.95 .
C10 H5 0.95 .
C23 C22 1.404(7) .
C23 H10 0.95 .
C17 C13 1.369(7) .
C17 H7 0.95 .
C27 H11 0.95 .
C22 H9 0.95 .
C16 C15 1.482(6) 1_546
C2 C3 1.369(7) 2_766
C2 C1 1.504(6) .
C2 S1 1.721(5) 2_766
C13 C12 1.489(7) 1_564
C6 O4 1.275(5) 2_666
C30 H14 0.95 .
C8 C7 1.396(7) .
C8 H4 0.95 .
C7 H3 0.95 .
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 0.000 0.017 0.003 567 126 ' '
