#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:47:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180155 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/51/7105113.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_7105113
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         'C24 H24 F6 N4 S4 Si Zn, C H Cl3'
_chemical_formula_sum            'C25 H25 Cl3 F6 N4 S4 Si Zn'
_chemical_formula_weight         823.54
_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                 114.128(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6873(6)
_cell_length_b                   7.6211(2)
_cell_length_c                   24.1630(7)
_cell_measurement_reflns_used    4030
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.86
_cell_volume                     3644.78(17)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31145
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.8886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.340
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         4174
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0694
_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)+(0.1245P)²+25.7222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2214
_reflns_number_gt                3226
_reflns_number_total             4174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915665h.txt
_cod_data_source_block           e1339a
_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_database_code               7105113
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
Cl3 Cl 0.0442(4) 0.6092(10) 0.0316(3) 0.122(2) Uani 0.50 1 d PD . .
C13 C 0.0583(10) 0.821(2) 0.0154(7) 0.106(7) Uiso 0.50 1 d PD . .
H13 H 0.0270 0.8965 0.0258 0.127 Uiso 0.50 1 calc PR . .
Zn1 Zn 0.0000 0.52597(9) 0.2500 0.0176(2) Uani 1 2 d S . .
Si1 Si 0.0000 0.0248(2) 0.2500 0.0184(4) Uani 1 2 d S . .
F1 F 0.0000 0.2515(5) 0.2500 0.0265(8) Uani 1 2 d S . .
F2 F -0.01940(17) 0.0231(4) 0.30996(14) 0.0325(7) Uani 1 1 d . . .
F3 F -0.08162(14) 0.0243(4) 0.20432(15) 0.0343(7) Uani 1 1 d . . .
F4 F 0.0000 0.7987(5) 0.2500 0.0257(8) Uani 1 2 d S . .
N1 N 0.07962(19) 0.5285(5) 0.21685(17) 0.0206(8) Uani 1 1 d . . .
C1 C 0.1163(2) 0.6745(6) 0.2215(2) 0.0256(10) Uani 1 1 d . . .
H1 H 0.1033 0.7797 0.2350 0.031 Uiso 1 1 calc R . .
C2 C 0.1722(2) 0.6781(6) 0.2075(2) 0.0257(10) Uani 1 1 d . . .
H2 H 0.1963 0.7847 0.2108 0.031 Uiso 1 1 calc R . .
C3 C 0.1931(2) 0.5261(6) 0.1885(2) 0.0220(9) Uani 1 1 d . . .
C4 C 0.1541(2) 0.3757(6) 0.1822(2) 0.0261(10) Uani 1 1 d . . .
H4 H 0.1655 0.2691 0.1681 0.031 Uiso 1 1 calc R . .
C5 C 0.0983(2) 0.3842(6) 0.1968(2) 0.0261(10) Uani 1 1 d . . .
H5 H 0.0720 0.2810 0.1921 0.031 Uiso 1 1 calc R . .
S1 S 0.26785(6) 0.53903(16) 0.17778(5) 0.0257(3) Uani 1 1 d . . .
C6 C 0.2692(2) 0.3381(6) 0.1394(2) 0.0251(9) Uani 1 1 d . . .
H6A H 0.3148 0.3232 0.1398 0.030 Uiso 1 1 calc R . .
H6B H 0.2615 0.2391 0.1623 0.030 Uiso 1 1 calc R . .
C7 C 0.2171(2) 0.3280(7) 0.0739(2) 0.0262(10) Uani 1 1 d . . .
H7A H 0.1718 0.3592 0.0717 0.031 Uiso 1 1 calc R . .
H7B H 0.2151 0.2071 0.0582 0.031 Uiso 1 1 calc R . .
S2 S 0.24153(6) 0.47905(17) 0.02906(5) 0.0281(3) Uani 1 1 d . . .
C8 C 0.1752(2) 0.4676(6) -0.0431(2) 0.0228(9) Uani 1 1 d . . .
C9 C 0.1224(2) 0.3475(6) -0.0609(2) 0.0244(9) Uani 1 1 d . . .
H9 H 0.1195 0.2628 -0.0332 0.029 Uiso 1 1 calc R . .
C10 C 0.0743(2) 0.3544(6) -0.1198(2) 0.0250(9) Uani 1 1 d . . .
H10 H 0.0386 0.2711 -0.1320 0.030 Uiso 1 1 calc R . .
N2 N 0.07506(19) 0.4715(5) -0.16063(17) 0.0208(8) Uani 1 1 d . . .
C11 C 0.1261(2) 0.5862(6) -0.1433(2) 0.0264(10) Uani 1 1 d . . .
H11 H 0.1273 0.6699 -0.1720 0.032 Uiso 1 1 calc R . .
C12 C 0.1769(2) 0.5885(7) -0.0859(2) 0.0287(10) Uani 1 1 d . . .
H12 H 0.2127 0.6712 -0.0755 0.034 Uiso 1 1 calc R . .
Cl1 Cl 0.0436(3) 0.8688(9) -0.0588(2) 0.1050(19) Uani 0.50 1 d PD . .
Cl2 Cl 0.1341(5) 0.8883(15) 0.0568(5) 0.181(4) Uani 0.50 1 d PD . .
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 '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'
H H 0.0000 0.0000 '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
Cl2 C13 Cl3 112.9(11) . . ?
Cl2 C13 Cl1 106.5(11) . . ?
Cl3 C13 Cl1 117.6(11) . . ?
Cl2 C13 H13 106.4 . . ?
Cl3 C13 H13 106.4 . . ?
Cl1 C13 H13 106.4 . . ?
F4 Zn1 F1 180.000(1) . . ?
F4 Zn1 N2 89.47(10) . 6_566 ?
F1 Zn1 N2 90.53(10) . 6_566 ?
F4 Zn1 N2 89.47(10) . 5_565 ?
F1 Zn1 N2 90.53(10) . 5_565 ?
N2 Zn1 N2 178.9(2) 6_566 5_565 ?
F4 Zn1 N1 89.49(10) . 2 ?
F1 Zn1 N1 90.51(10) . 2 ?
N2 Zn1 N1 91.12(14) 6_566 2 ?
N2 Zn1 N1 88.87(14) 5_565 2 ?
F4 Zn1 N1 89.49(10) . . ?
F1 Zn1 N1 90.51(10) . . ?
N2 Zn1 N1 88.87(14) 6_566 . ?
N2 Zn1 N1 91.12(14) 5_565 . ?
N1 Zn1 N1 178.98(19) 2 . ?
F3 Si1 F3 179.7(2) 2 . ?
F3 Si1 F2 90.08(17) 2 . ?
F3 Si1 F2 89.92(17) . . ?
F3 Si1 F2 89.92(17) 2 2 ?
F3 Si1 F2 90.08(17) . 2 ?
F2 Si1 F2 179.1(2) . 2 ?
F3 Si1 F4 89.87(11) 2 1_545 ?
F3 Si1 F4 89.87(11) . 1_545 ?
F2 Si1 F4 89.55(11) . 1_545 ?
F2 Si1 F4 89.54(11) 2 1_545 ?
F3 Si1 F1 90.13(11) 2 . ?
F3 Si1 F1 90.13(11) . . ?
F2 Si1 F1 90.46(11) . . ?
F2 Si1 F1 90.46(11) 2 . ?
F4 Si1 F1 179.999(1) 1_545 . ?
Si1 F1 Zn1 180.0 . . ?
Si1 F4 Zn1 180.0 1_565 . ?
C5 N1 C1 117.2(4) . . ?
C5 N1 Zn1 122.1(3) . . ?
C1 N1 Zn1 120.4(3) . . ?
N1 C1 C2 122.8(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 120.0(4) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 117.2(4) . . ?
C2 C3 S1 116.7(3) . . ?
C4 C3 S1 126.0(4) . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 123.8(4) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C3 S1 C6 103.9(2) . . ?
C7 C6 S1 114.7(3) . . ?
C7 C6 H6A 108.6 . . ?
S1 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
S1 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C6 C7 S2 108.4(3) . . ?
C6 C7 H7A 110.0 . . ?
S2 C7 H7A 110.0 . . ?
C6 C7 H7B 110.0 . . ?
S2 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
C8 S2 C7 104.1(2) . . ?
C9 C8 C12 118.3(4) . . ?
C9 C8 S2 125.3(4) . . ?
C12 C8 S2 116.4(3) . . ?
C10 C9 C8 118.3(4) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
N2 C10 C9 123.7(4) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C10 N2 C11 117.7(4) . . ?
C10 N2 Zn1 121.7(3) . 5_565 ?
C11 N2 Zn1 120.6(3) . 5_565 ?
N2 C11 C12 123.0(5) . . ?
N2 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C8 119.0(4) . . ?
C11 C12 H12 120.5 . . ?
C8 C12 H12 120.5 . . ?
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
Cl3 C13 1.715(15) . ?
C13 Cl2 1.621(16) . ?
C13 Cl1 1.726(15) . ?
C13 H13 1.0000 . ?
Zn1 F4 2.078(4) . ?
Zn1 F1 2.092(4) . ?
Zn1 N2 2.107(4) 6_566 ?
Zn1 N2 2.107(4) 5_565 ?
Zn1 N1 2.180(4) 2 ?
Zn1 N1 2.180(4) . ?
Si1 F3 1.660(3) 2 ?
Si1 F3 1.660(3) . ?
Si1 F2 1.666(3) . ?
Si1 F2 1.666(3) 2 ?
Si1 F4 1.723(4) 1_545 ?
Si1 F1 1.728(4) . ?
F4 Si1 1.723(4) 1_565 ?
N1 C5 1.330(6) . ?
N1 C1 1.345(6) . ?
C1 C2 1.388(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(6) . ?
C3 S1 1.745(5) . ?
C4 C5 1.396(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
S1 C6 1.797(5) . ?
C6 C7 1.525(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 S2 1.803(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
S2 C8 1.751(5) . ?
C8 C9 1.390(6) . ?
C8 C12 1.397(7) . ?
C9 C10 1.379(6) . ?
C9 H9 0.9500 . ?
C10 N2 1.336(6) . ?
C10 H10 0.9500 . ?
N2 C11 1.336(6) . ?
N2 Zn1 2.107(4) 5_565 ?
C11 C12 1.375(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
