#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:50:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180451 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/20/7212011.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_7212011
loop_
_publ_author_name
'Lin, Mei-Jin'
'Jouaiti, Abdelaziz'
'Kyritsakas, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: chaining cages into a 1-D coordination network
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              67
_journal_paper_doi               10.1039/b917864c
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C30 H36 F6 N4 S4 Si Zn, 2(C6 H6 O)'
_chemical_formula_sum            'C34 H48 F6 N4 O2 S4 Si Zn'
_chemical_formula_weight         880.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.930(2)
_cell_length_b                   15.930(2)
_cell_length_c                   15.941(4)
_cell_measurement_reflns_used    1570
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.56
_cell_volume                     4045.3(12)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0921
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10010
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.9228
_exptl_absorpt_correction_T_min  0.9148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2417
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0429P)²+4.6892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                1300
_reflns_number_total             2417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917864c.txt
_cod_data_source_block           e1481a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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      I4/m
_cod_database_code               7212011
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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
Zn1 Zn 0.5000 0.5000 0.76211(6) 0.0358(3) Uani 1 4 d S
Si1 Si 0.5000 0.5000 0.5000 0.0284(7) Uani 1 8 d S
F1 F 0.5000 0.5000 0.6073(2) 0.0345(10) Uani 1 4 d S
F2 F 0.5989(3) 0.5216(5) 0.5000 0.0345(10) Uani 1 2 d S
Si2 Si 0.5000 0.5000 1.0000 0.0383(8) Uani 1 8 d S
F3 F 0.5000 0.5000 0.8917(3) 0.0480(12) Uani 1 4 d S
F4 F 0.5990(2) 0.4670(3) 1.0000 0.0589(10) Uani 1 2 d S
N1 N 0.5542(2) 0.3789(2) 0.75681(19) 0.0354(7) Uani 1 1 d .
C1 C 0.5430(3) 0.3292(3) 0.6901(2) 0.0404(10) Uani 1 1 d .
H1 H 0.5103 0.3498 0.6447 0.048 Uiso 1 1 calc R
C2 C 0.5764(3) 0.2498(3) 0.6836(2) 0.0414(10) Uani 1 1 d .
H2 H 0.5675 0.2176 0.6343 0.050 Uiso 1 1 calc R
C3 C 0.6227(3) 0.2171(3) 0.7489(2) 0.0393(9) Uani 1 1 d .
C4 C 0.6340(3) 0.2689(3) 0.8187(3) 0.0488(11) Uani 1 1 d .
H4 H 0.6659 0.2494 0.8652 0.059 Uiso 1 1 calc R
C5 C 0.5994(3) 0.3475(3) 0.8205(3) 0.0494(11) Uani 1 1 d .
H5 H 0.6079 0.3813 0.8688 0.059 Uiso 1 1 calc R
S1 S 0.66519(9) 0.11558(7) 0.75304(7) 0.0547(4) Uani 1 1 d .
C6 C 0.6288(3) 0.0680(3) 0.6568(3) 0.0555(13) Uani 1 1 d .
H6A H 0.6304 0.0063 0.6634 0.067 Uiso 1 1 calc R
H6B H 0.5695 0.0844 0.6479 0.067 Uiso 1 1 calc R
C7 C 0.6787(3) 0.0914(3) 0.5791(3) 0.0557(12) Uani 1 1 d .
H7A H 0.6840 0.1533 0.5759 0.067 Uiso 1 1 calc R
H7B H 0.7359 0.0675 0.5834 0.067 Uiso 1 1 calc R
C8 C 0.6370(5) 0.0593(4) 0.5000 0.0571(18) Uani 1 2 d S
H8A H 0.6386 -0.0028 0.5000 0.069 Uiso 1 2 calc SR
H8B H 0.5773 0.0768 0.5000 0.069 Uiso 1 2 calc SR
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'
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'
O O 0.0106 0.0060 '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
F3 Zn1 N1 92.29(9) . .
F3 Zn1 N1 92.29(9) . 2_665
N1 Zn1 N1 175.43(17) . 2_665
F3 Zn1 N1 92.29(9) . 3_655
N1 Zn1 N1 89.908(8) . 3_655
N1 Zn1 N1 89.909(8) 2_665 3_655
F3 Zn1 N1 92.29(9) . 4_565
N1 Zn1 N1 89.909(8) . 4_565
N1 Zn1 N1 89.909(8) 2_665 4_565
N1 Zn1 N1 175.43(17) 3_655 4_565
F3 Zn1 F1 180.000(1) . .
N1 Zn1 F1 87.71(9) . .
N1 Zn1 F1 87.71(9) 2_665 .
N1 Zn1 F1 87.71(9) 3_655 .
N1 Zn1 F1 87.71(9) 4_565 .
F2 Si1 F2 90.001(2) . 3_655
F2 Si1 F2 179.999(1) . 9_666
F2 Si1 F2 90.000(1) 3_655 9_666
F2 Si1 F2 90.000(1) . 11_566
F2 Si1 F2 180.000(1) 3_655 11_566
F2 Si1 F2 90.000(1) 9_666 11_566
F2 Si1 F1 90.0 . .
F2 Si1 F1 90.0 3_655 .
F2 Si1 F1 90.0 9_666 .
F2 Si1 F1 90.0 11_566 .
F2 Si1 F1 90.0 . 9_666
F2 Si1 F1 90.0 3_655 9_666
F2 Si1 F1 90.0 9_666 9_666
F2 Si1 F1 90.0 11_566 9_666
F1 Si1 F1 180.0 . 9_666
Si1 F1 Zn1 180.0 . .
F4 Si2 F4 89.999(1) . 3_655
F4 Si2 F4 179.999(1) . 9_667
F4 Si2 F4 90.000(1) 3_655 9_667
F4 Si2 F4 90.001(1) . 11_567
F4 Si2 F4 180.000(1) 3_655 11_567
F4 Si2 F4 90.000(1) 9_667 11_567
F3 Si2 F3 180.000(1) 9_667 .
Si2 F3 Zn1 180.0 . .
C1 N1 C5 116.8(4) . .
C1 N1 Zn1 121.2(3) . .
C5 N1 Zn1 122.0(3) . .
N1 C1 C2 123.5(4) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 C2 C3 119.9(4) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C2 C3 C4 116.6(4) . .
C2 C3 S1 125.7(3) . .
C4 C3 S1 117.7(3) . .
C5 C4 C3 120.3(4) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
N1 C5 C4 122.9(4) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C3 S1 C6 103.3(2) . .
C7 C6 S1 114.9(4) . .
C7 C6 H6A 108.5 . .
S1 C6 H6A 108.5 . .
C7 C6 H6B 108.5 . .
S1 C6 H6B 108.5 . .
H6A C6 H6B 107.5 . .
C8 C7 C6 111.5(4) . .
C8 C7 H7A 109.3 . .
C6 C7 H7A 109.3 . .
C8 C7 H7B 109.3 . .
C6 C7 H7B 109.3 . .
H7A C7 H7B 108.0 . .
C7 C8 C7 112.8(6) 10_556 .
C7 C8 H8A 109.0 10_556 .
C7 C8 H8A 109.0 . .
C7 C8 H8B 109.0 10_556 .
C7 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 F3 2.066(4) .
Zn1 N1 2.114(3) .
Zn1 N1 2.115(3) 2_665
Zn1 N1 2.115(3) 3_655
Zn1 N1 2.115(3) 4_565
Zn1 F1 2.467(4) .
Si1 F2 1.612(4) .
Si1 F2 1.612(4) 3_655
Si1 F2 1.612(4) 9_666
Si1 F2 1.612(4) 11_566
Si1 F1 1.711(4) .
Si1 F1 1.711(4) 9_666
Si2 F4 1.663(3) .
Si2 F4 1.663(3) 3_655
Si2 F4 1.663(3) 9_667
Si2 F4 1.663(3) 11_567
Si2 F3 1.726(4) 9_667
Si2 F3 1.726(4) .
N1 C1 1.338(5) .
N1 C5 1.342(5) .
C1 C2 1.376(5) .
C1 H1 0.9500 .
C2 C3 1.378(5) .
C2 H2 0.9500 .
C3 C4 1.397(6) .
C3 S1 1.755(4) .
C4 C5 1.369(6) .
C4 H4 0.9500 .
C5 H5 0.9500 .
S1 C6 1.807(5) .
C6 C7 1.518(6) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.515(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C7 1.515(6) 10_556
C8 H8A 0.9900 .
C8 H8B 0.9900 .
