#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:47:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180155 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/51/7105114.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_7105114
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 H32 F6 N4 S4 Si Zn'
_chemical_formula_sum            'C28 H32 F6 N4 S4 Si Zn'
_chemical_formula_weight         760.28
_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                 111.5450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6498(14)
_cell_length_b                   7.7080(5)
_cell_length_c                   28.670(2)
_cell_measurement_reflns_used    4086
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.83
_cell_volume                     4450.1(5)
_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 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12211
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  0.9683
_exptl_absorpt_correction_T_min  0.9454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         4889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0585
_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)+(0.1091P)²+20.8235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1894
_refine_ls_wR_factor_ref         0.2005
_reflns_number_gt                3809
_reflns_number_total             4889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b915665h.txt
_cod_data_source_block           e1540a
_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 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7105114
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 0.33949(7) 0.2500 0.01571(19) Uani 1 2 d S . .
Si1 Si 0.5000 0.83842(17) 0.2500 0.0176(3) Uani 1 2 d S . .
F1 F 0.5000 0.0621(4) 0.2500 0.0218(7) Uani 1 2 d S . .
F2 F 0.5000 0.6144(4) 0.2500 0.0258(7) Uani 1 2 d S . .
F3 F 0.42554(12) 0.8410(3) 0.20303(10) 0.0317(6) Uani 1 1 d . . .
F4 F 0.53669(14) 0.8388(3) 0.20837(11) 0.0335(6) Uani 1 1 d . . .
N1 N 0.39339(15) 0.3387(4) 0.22786(12) 0.0189(6) Uani 1 1 d . . .
C1 C 0.3606(2) 0.1953(5) 0.23171(16) 0.0238(8) Uani 1 1 d . . .
H1 H 0.3853 0.0917 0.2434 0.029 Uiso 1 1 calc R . .
C2 C 0.29310(19) 0.1913(5) 0.21949(16) 0.0233(8) Uani 1 1 d . . .
H2 H 0.2722 0.0862 0.2229 0.028 Uiso 1 1 calc R . .
C3 C 0.25480(18) 0.3410(5) 0.20210(14) 0.0208(8) Uani 1 1 d . . .
C4 C 0.28911(19) 0.4890(5) 0.19747(16) 0.0264(9) Uani 1 1 d . . .
H4 H 0.2657 0.5940 0.1853 0.032 Uiso 1 1 calc R . .
C5 C 0.3567(2) 0.4826(5) 0.21048(16) 0.0264(9) Uani 1 1 d . . .
H5 H 0.3789 0.5854 0.2071 0.032 Uiso 1 1 calc R . .
S1 S 0.17031(5) 0.32674(14) 0.19174(4) 0.0266(3) Uani 1 1 d . . .
C6 C 0.1355(2) 0.5220(6) 0.15651(16) 0.0297(9) Uani 1 1 d . . .
H6A H 0.0903 0.5394 0.1566 0.036 Uiso 1 1 calc R . .
H6B H 0.1629 0.6224 0.1739 0.036 Uiso 1 1 calc R . .
C7 C 0.1316(2) 0.5202(7) 0.10234(18) 0.0361(10) Uani 1 1 d . . .
H7A H 0.1160 0.6348 0.0869 0.043 Uiso 1 1 calc R . .
H7B H 0.1765 0.5001 0.1018 0.043 Uiso 1 1 calc R . .
C8 C 0.0850(3) 0.3809(7) 0.07183(19) 0.0420(12) Uani 1 1 d . . .
H8A H 0.0403 0.4002 0.0729 0.050 Uiso 1 1 calc R . .
H8B H 0.1010 0.2663 0.0871 0.050 Uiso 1 1 calc R . .
C9 C 0.4202(3) 0.1209(7) -0.01721(19) 0.0435(12) Uani 1 1 d . . .
H9A H 0.4371 0.0084 -0.0009 0.052 Uiso 1 1 calc R . .
H9B H 0.3762 0.1432 -0.0152 0.052 Uiso 1 1 calc R . .
S2 S 0.47722(8) 0.2932(2) 0.01262(5) 0.0491(4) Uani 1 1 d . . .
C10 C 0.4804(3) 0.2988(6) 0.07457(17) 0.0338(10) Uani 1 1 d . . .
C11 C 0.5170(3) 0.4302(7) 0.10460(19) 0.0454(13) Uani 1 1 d . . .
H11 H 0.5393 0.5125 0.0917 0.054 Uiso 1 1 calc R . .
C12 C 0.5209(3) 0.4410(6) 0.15377(17) 0.0333(10) Uani 1 1 d . . .
H12 H 0.5459 0.5329 0.1741 0.040 Uiso 1 1 calc R . .
N2 N 0.49077(16) 0.3271(4) 0.17408(13) 0.0222(7) Uani 1 1 d . . .
C13 C 0.4554(2) 0.1992(5) 0.14427(15) 0.0251(8) Uani 1 1 d . . .
H13 H 0.4340 0.1171 0.1580 0.030 Uiso 1 1 calc R . .
C14 C 0.4487(2) 0.1817(6) 0.09522(17) 0.0308(9) Uani 1 1 d . . .
H14 H 0.4226 0.0904 0.0754 0.037 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'
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'
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
N2 Zn1 N2 174.81(18) . 2_655 ?
N2 Zn1 F2 92.59(9) . . ?
N2 Zn1 F2 92.59(9) 2_655 . ?
N2 Zn1 F1 87.41(9) . . ?
N2 Zn1 F1 87.41(9) 2_655 . ?
F2 Zn1 F1 180.000(1) . . ?
N2 Zn1 N1 89.39(13) . 2_655 ?
N2 Zn1 N1 90.60(13) 2_655 2_655 ?
F2 Zn1 N1 90.16(8) . 2_655 ?
F1 Zn1 N1 89.84(8) . 2_655 ?
N2 Zn1 N1 90.60(13) . . ?
N2 Zn1 N1 89.38(13) 2_655 . ?
F2 Zn1 N1 90.16(8) . . ?
F1 Zn1 N1 89.84(8) . . ?
N1 Zn1 N1 179.67(16) 2_655 . ?
F4 Si1 F4 179.78(19) . 2_655 ?
F4 Si1 F3 90.26(14) . 2_655 ?
F4 Si1 F3 89.74(14) 2_655 2_655 ?
F4 Si1 F3 89.74(14) . . ?
F4 Si1 F3 90.26(14) 2_655 . ?
F3 Si1 F3 178.67(18) 2_655 . ?
F4 Si1 F1 89.90(9) . 1_565 ?
F4 Si1 F1 89.89(9) 2_655 1_565 ?
F3 Si1 F1 89.33(9) 2_655 1_565 ?
F3 Si1 F1 89.33(9) . 1_565 ?
F4 Si1 F2 90.11(9) . . ?
F4 Si1 F2 90.11(9) 2_655 . ?
F3 Si1 F2 90.67(9) 2_655 . ?
F3 Si1 F2 90.67(9) . . ?
F1 Si1 F2 179.996(2) 1_565 . ?
Si1 F1 Zn1 179.996(1) 1_545 . ?
Si1 F2 Zn1 180.0 . . ?
C1 N1 C5 116.9(3) . . ?
C1 N1 Zn1 121.3(3) . . ?
C5 N1 Zn1 121.8(3) . . ?
N1 C1 C2 122.9(4) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 120.5(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 116.2(3) . . ?
C4 C3 S1 126.7(3) . . ?
C2 C3 S1 117.0(3) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 123.6(4) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C3 S1 C6 103.7(2) . . ?
C7 C6 S1 114.6(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 . . ?
C8 C7 C6 111.8(4) . . ?
C8 C7 H7A 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 C9 112.4(4) . 7 ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 7 . ?
C7 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 7 . ?
H8A C8 H8B 107.9 . . ?
C8 C9 S2 105.8(4) 7 . ?
C8 C9 H9A 110.6 7 . ?
S2 C9 H9A 110.6 . . ?
C8 C9 H9B 110.6 7 . ?
S2 C9 H9B 110.6 . . ?
H9A C9 H9B 108.7 . . ?
C10 S2 C9 105.3(2) . . ?
C11 C10 C14 118.1(4) . . ?
C11 C10 S2 116.9(4) . . ?
C14 C10 S2 125.0(4) . . ?
C10 C11 C12 119.2(4) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
N2 C12 C11 122.9(4) . . ?
N2 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
C13 N2 C12 117.2(4) . . ?
C13 N2 Zn1 120.3(3) . . ?
C12 N2 Zn1 122.6(3) . . ?
N2 C13 C14 123.1(4) . . ?
N2 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C13 C14 C10 119.5(4) . . ?
C13 C14 H14 120.3 . . ?
C10 C14 H14 120.3 . . ?
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 N2 2.114(4) . ?
Zn1 N2 2.114(4) 2_655 ?
Zn1 F2 2.119(3) . ?
Zn1 F1 2.138(3) . ?
Zn1 N1 2.157(3) 2_655 ?
Zn1 N1 2.157(3) . ?
Si1 F4 1.659(3) . ?
Si1 F4 1.659(3) 2_655 ?
Si1 F3 1.679(2) 2_655 ?
Si1 F3 1.679(2) . ?
Si1 F1 1.724(3) 1_565 ?
Si1 F2 1.727(3) . ?
F1 Si1 1.724(3) 1_545 ?
N1 C1 1.340(5) . ?
N1 C5 1.349(5) . ?
C1 C2 1.373(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.402(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(6) . ?
C3 S1 1.746(4) . ?
C4 C5 1.372(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
S1 C6 1.815(4) . ?
C6 C7 1.524(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.512(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.528(7) 7 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C8 1.528(7) 7 ?
C9 S2 1.801(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
S2 C10 1.752(5) . ?
C10 C11 1.376(7) . ?
C10 C14 1.391(6) . ?
C11 C12 1.383(7) . ?
C11 H11 0.9500 . ?
C12 N2 1.346(6) . ?
C12 H12 0.9500 . ?
N2 C13 1.345(5) . ?
C13 C14 1.366(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
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
1 0.250 -0.105 0.000 448.3 144.7
2 0.750 0.049 0.000 448.3 144.7
3 0.750 -0.112 0.500 448.4 144.0
4 0.250 0.049 0.500 448.4 144.0
