#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/51/7105115.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_7105115
loop_
_publ_author_name
'Lin, Mei-Jin'
'Jouaiti, Abdelaziz'
'Pocic, David'
'Kyritsakas, Nathalie'
'Planeix, Jean-Marc'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: tubular crystals with controllable channel size
 and orientation.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              112
_journal_page_last               114
_journal_paper_doi               10.1039/b915665h
_journal_volume                  46
_journal_year                    2009
_chemical_formula_moiety
'C28 H24 F6 N4 O4 S4 Si Zn, 2(C2 H6 O), 0.25(C4 H4 Cl12)'
_chemical_formula_sum            'C30.5 H30.5 Cl1.5 F6 N4 O5 S4 Si Zn'
_chemical_formula_weight         921.96
_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                 112.227(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.512(2)
_cell_length_b                   14.5274(17)
_cell_length_c                   15.2352(16)
_cell_measurement_reflns_used    1095
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.46
_cell_volume                     4612.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15152
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.9165
_exptl_absorpt_correction_T_min  0.8784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.313
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5237
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1365
_refine_ls_R_factor_gt           0.1157
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3446
_refine_ls_wR_factor_ref         0.3703
_reflns_number_gt                4160
_reflns_number_total             5237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915665h.txt
_cod_data_source_block           e1286a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C30.50 H30.50 Cl1.50 F6 N4 O5 S4 Si Zn'
_cod_database_code               7105115
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.0000 0.0000 0.0200(4) Uani 1 2 d S . .
Si1 Si 0.5000 0.01518(16) 0.2500 0.0189(5) Uani 1 2 d S . .
F1 F 0.49825(18) 0.0142(3) 0.1351(3) 0.0256(9) Uani 1 1 d . . .
F2 F 0.5000 0.1292(4) 0.2500 0.0376(14) Uani 1 2 d S . .
F3 F 0.42040(19) 0.0140(3) 0.2077(3) 0.0327(10) Uani 1 1 d . . .
F4 F 0.5000 -0.1003(4) 0.2500 0.0316(12) Uani 1 2 d S . .
N1 N 0.5801(3) -0.0948(4) 0.0507(4) 0.0259(11) Uani 1 1 d . . .
C1 C 0.6176(4) -0.1182(6) 0.0052(5) 0.0377(17) Uani 1 1 d . . .
H1 H 0.6099 -0.0897 -0.0542 0.045 Uiso 1 1 calc R . .
C2 C 0.6673(4) -0.1815(6) 0.0383(6) 0.0395(18) Uani 1 1 d . . .
H2 H 0.6936 -0.1946 0.0036 0.047 Uiso 1 1 calc R . .
C3 C 0.6773(3) -0.2251(5) 0.1236(5) 0.0277(13) Uani 1 1 d . . .
C4 C 0.6387(3) -0.2027(5) 0.1723(5) 0.0312(14) Uani 1 1 d . . .
H4 H 0.6447 -0.2318 0.2309 0.037 Uiso 1 1 calc R . .
C5 C 0.5910(3) -0.1375(5) 0.1349(5) 0.0301(14) Uani 1 1 d . . .
H5 H 0.5650 -0.1219 0.1693 0.036 Uiso 1 1 calc R . .
C6 C 0.7298(3) -0.2970(5) 0.1583(5) 0.0325(15) Uani 1 1 d . . .
O1 O 0.7694(3) -0.3052(4) 0.1249(4) 0.0482(15) Uani 1 1 d . . .
S1 S 0.72605(9) -0.36795(13) 0.24984(13) 0.0348(5) Uani 1 1 d . . .
C7 C 0.7888(4) -0.4470(5) 0.2575(5) 0.0372(16) Uani 1 1 d . . .
H7A H 0.8261 -0.4117 0.2565 0.045 Uiso 1 1 calc R . .
H7B H 0.8023 -0.4796 0.3190 0.045 Uiso 1 1 calc R . .
C8 C 0.7700(4) 0.4822(5) 0.1784(6) 0.0357(16) Uani 1 1 d . . .
H8A H 0.8081 0.4452 0.1833 0.043 Uiso 1 1 calc R . .
H8B H 0.7544 0.5139 0.1163 0.043 Uiso 1 1 calc R . .
S2 S 0.70796(10) 0.40694(15) 0.18543(15) 0.0428(6) Uani 1 1 d . . .
C9 C 0.6959(4) 0.3403(5) 0.0848(6) 0.0392(17) Uani 1 1 d . . .
O2 O 0.7235(3) 0.3560(5) 0.0304(6) 0.062(2) Uani 1 1 d . . .
C10 C 0.6481(3) 0.2632(5) 0.0664(5) 0.0312(14) Uani 1 1 d . . .
C11 C 0.6458(4) 0.1989(6) -0.0017(6) 0.0384(17) Uani 1 1 d . . .
H11 H 0.6735 0.2044 -0.0354 0.046 Uiso 1 1 calc R . .
C12 C 0.6025(3) 0.1262(5) -0.0203(5) 0.0333(15) Uani 1 1 d . . .
H12 H 0.6005 0.0828 -0.0681 0.040 Uiso 1 1 calc R . .
N2 N 0.5634(3) 0.1155(4) 0.0276(4) 0.0247(11) Uani 1 1 d . . .
C13 C 0.5655(3) 0.1791(5) 0.0929(5) 0.0306(14) Uani 1 1 d . . .
H13 H 0.5374 0.1724 0.1258 0.037 Uiso 1 1 calc R . .
C14 C 0.6065(4) 0.2530(5) 0.1143(5) 0.0350(15) Uani 1 1 d . . .
H14 H 0.6065 0.2966 0.1608 0.042 Uiso 1 1 calc R . .
C15 C 0.5883(14) 0.592(2) 0.8924(17) 0.0384(17) Uani 0.25 1 d P . .
H15 H 0.5637 0.5433 0.8460 0.046 Uiso 0.25 1 calc PR . .
Cl1 Cl 0.6798(6) 0.5779(7) 0.9176(6) 0.067(3) Uani 0.25 1 d P . .
Cl2 Cl 0.5675(4) 0.7006(5) 0.8400(5) 0.0448(18) Uani 0.25 1 d P . .
Cl3 Cl 0.5899(7) 0.5655(10) 0.9966(6) 0.099(6) Uani 0.25 1 d P . .
O3 O 0.5817(5) 0.3599(7) 0.8066(10) 0.0384(17) Uani 0.50 1 d PD F -1
H3 H 0.5839 0.4148 0.8248 0.046 Uiso 0.50 1 calc PR F -1
C16 C 0.5233(13) 0.316(2) 0.812(2) 0.106(10) Uiso 0.50 1 d PD F -1
H16A H 0.5343 0.2509 0.8312 0.128 Uiso 0.50 1 calc PR F -1
H16B H 0.4902 0.3146 0.7467 0.128 Uiso 0.50 1 calc PR F -1
C17 C 0.4919(6) 0.3572(8) 0.8777(9) 0.025(3) Uani 0.50 1 d PD F -1
H17A H 0.5207 0.4032 0.9194 0.038 Uiso 0.50 1 calc PR F -1
H17B H 0.4841 0.3081 0.9161 0.038 Uiso 0.50 1 calc PR F -1
H17C H 0.4511 0.3864 0.8391 0.038 Uiso 0.50 1 calc PR F -1
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Zn1 F1 180.0 5_655 . ?
F1 Zn1 N2 90.67(17) 5_655 . ?
F1 Zn1 N2 89.34(17) . . ?
F1 Zn1 N2 89.33(17) 5_655 5_655 ?
F1 Zn1 N2 90.66(17) . 5_655 ?
N2 Zn1 N2 180.0 . 5_655 ?
F1 Zn1 N1 88.01(17) 5_655 . ?
F1 Zn1 N1 91.99(17) . . ?
N2 Zn1 N1 91.5(2) . . ?
N2 Zn1 N1 88.5(2) 5_655 . ?
F1 Zn1 N1 91.99(17) 5_655 5_655 ?
F1 Zn1 N1 88.01(17) . 5_655 ?
N2 Zn1 N1 88.5(2) . 5_655 ?
N2 Zn1 N1 91.5(2) 5_655 5_655 ?
N1 Zn1 N1 179.997(1) . 5_655 ?
F2 Si1 F3 90.60(18) . 2_655 ?
F2 Si1 F3 90.59(18) . . ?
F3 Si1 F3 178.8(4) 2_655 . ?
F2 Si1 F4 180.000(1) . . ?
F3 Si1 F4 89.40(18) 2_655 . ?
F3 Si1 F4 89.41(18) . . ?
F2 Si1 F1 90.47(15) . . ?
F3 Si1 F1 90.03(18) 2_655 . ?
F3 Si1 F1 89.96(18) . . ?
F4 Si1 F1 89.53(15) . . ?
F2 Si1 F1 90.47(15) . 2_655 ?
F3 Si1 F1 89.96(18) 2_655 2_655 ?
F3 Si1 F1 90.03(18) . 2_655 ?
F4 Si1 F1 89.53(15) . 2_655 ?
F1 Si1 F1 179.1(3) . 2_655 ?
Si1 F1 Zn1 174.3(2) . . ?
C1 N1 C5 117.0(6) . . ?
C1 N1 Zn1 125.9(5) . . ?
C5 N1 Zn1 117.1(4) . . ?
N1 C1 C2 124.4(7) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C3 C2 C1 117.8(7) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C4 C3 C2 119.0(6) . . ?
C4 C3 C6 123.0(6) . . ?
C2 C3 C6 118.1(6) . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.4(6) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
O1 C6 C3 122.2(6) . . ?
O1 C6 S1 123.3(6) . . ?
C3 C6 S1 114.4(5) . . ?
C6 S1 C7 98.8(4) . . ?
C8 C7 S1 114.1(5) 1_545 . ?
C8 C7 H7A 108.7 1_545 . ?
S1 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 1_545 . ?
S1 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 S2 110.6(6) 1_565 . ?
C7 C8 H8A 109.5 1_565 . ?
S2 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 1_565 . ?
S2 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C9 S2 C8 98.6(4) . . ?
O2 C9 C10 121.4(7) . . ?
O2 C9 S2 122.6(6) . . ?
C10 C9 S2 116.0(5) . . ?
C11 C10 C14 118.6(6) . . ?
C11 C10 C9 117.6(6) . . ?
C14 C10 C9 123.8(7) . . ?
C10 C11 C12 119.4(6) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
N2 C12 C11 121.7(6) . . ?
N2 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C13 N2 C12 118.2(6) . . ?
C13 N2 Zn1 121.3(4) . . ?
C12 N2 Zn1 120.5(5) . . ?
N2 C13 C14 123.1(6) . . ?
N2 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C13 C14 C10 118.8(6) . . ?
C13 C14 H14 120.6 . . ?
C10 C14 H14 120.6 . . ?
Cl3 C15 Cl2 124(2) . . ?
Cl3 C15 Cl1 98.8(13) . . ?
Cl2 C15 Cl1 105.1(16) . . ?
Cl3 C15 H15 109.2 . . ?
Cl2 C15 H15 109.2 . . ?
Cl1 C15 H15 109.2 . . ?
O3 C16 C17 119.6(16) . . ?
O3 C16 H16A 107.4 . . ?
C17 C16 H16A 107.4 . . ?
O3 C16 H16B 107.4 . . ?
C17 C16 H16B 107.4 . . ?
H16A C16 H16B 107.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 F1 2.084(4) 5_655 ?
Zn1 F1 2.084(4) . ?
Zn1 N2 2.138(5) . ?
Zn1 N2 2.138(5) 5_655 ?
Zn1 N1 2.166(6) . ?
Zn1 N1 2.166(6) 5_655 ?
Si1 F2 1.657(6) . ?
Si1 F3 1.659(4) 2_655 ?
Si1 F3 1.659(4) . ?
Si1 F4 1.678(6) . ?
Si1 F1 1.736(4) . ?
Si1 F1 1.736(4) 2_655 ?
N1 C1 1.323(9) . ?
N1 C5 1.361(9) . ?
C1 C2 1.388(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(9) . ?
C3 C6 1.515(9) . ?
C4 C5 1.381(9) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 O1 1.188(9) . ?
C6 S1 1.762(7) . ?
S1 C7 1.789(8) . ?
C7 C8 1.518(10) 1_545 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C7 1.518(10) 1_565 ?
C8 S2 1.809(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
S2 C9 1.746(8) . ?
C9 O2 1.230(10) . ?
C9 C10 1.505(10) . ?
C10 C11 1.382(10) . ?
C10 C14 1.394(10) . ?
C11 C12 1.392(10) . ?
C11 H11 0.9500 . ?
C12 N2 1.350(9) . ?
C12 H12 0.9500 . ?
N2 C13 1.344(9) . ?
C13 C14 1.372(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 Cl3 1.62(3) . ?
C15 Cl2 1.76(3) . ?
C15 Cl1 1.96(3) . ?
C15 H15 1.0000 . ?
O3 C16 1.492(17) . ?
O3 H3 0.8400 . ?
C16 C17 1.551(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
