#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:17:52 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180386 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/55/7205526.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_7205526
loop_
_publ_author_name
'Lin, Mei-Jin'
'Jouaiti, Abdelaziz'
'Kyritsakas, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: control of interpenetration in cuboid 3-D
 coordination networks
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              776
_journal_paper_doi               10.1039/c0ce00777c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C40 H28 F6 N4 Si Zn, 2(C2 H6 O S), C2 H6 O'
_chemical_formula_sum            'C46 H46 F6 N4 O3 S2 Si Zn'
_chemical_formula_weight         974.45
_chemical_name_systematic
;

?

;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_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                   17.7892(3)
_cell_length_b                   17.7892(3)
_cell_length_c                   15.0473(3)
_cell_measurement_reflns_used    7405
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.29
_cell_volume                     4761.80(15)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            61009
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.9150
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.057
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2759
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1190P)²+6.8991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1993
_refine_ls_wR_factor_ref         0.2118
_reflns_number_gt                2264
_reflns_number_total             2759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00777C.TXT
_cod_data_source_block           e1203a
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z 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      P4/ncc
_cod_database_code               7205526
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, 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 0.2500 0.2500 0.12844(3) 0.0187(3) Uani 1 4 d S . .
N1 N 0.24398(14) 0.13016(16) 0.12807(13) 0.0251(6) Uani 1 1 d . . .
C1 C 0.20017(18) 0.09347(17) 0.1860(2) 0.0312(7) Uani 1 1 d . . .
H1 H 0.1732 0.1219 0.2289 0.037 Uiso 1 1 calc R . .
C2 C 0.19238(19) 0.01631(17) 0.1862(2) 0.0337(7) Uani 1 1 d . . .
H2 H 0.1596 -0.0075 0.2274 0.040 Uiso 1 1 calc R . .
C3 C 0.2332(2) -0.0264(2) 0.12525(18) 0.0314(7) Uani 1 1 d . . .
C4 C 0.2789(2) 0.01173(17) 0.0658(2) 0.0362(8) Uani 1 1 d . . .
H4 H 0.3077 -0.0154 0.0233 0.043 Uiso 1 1 calc R . .
C5 C 0.28261(19) 0.08939(17) 0.0687(2) 0.0330(7) Uani 1 1 d . . .
H5 H 0.3137 0.1148 0.0270 0.040 Uiso 1 1 calc R . .
C6 C 0.2270(2) -0.10940(19) 0.12371(19) 0.0333(7) Uani 1 1 d . . .
C7 C 0.2903(2) -0.15379(19) 0.12173(19) 0.0343(8) Uani 1 1 d . . .
H7 H 0.3384 -0.1306 0.1199 0.041 Uiso 1 1 calc R . .
C8 C 0.2855(2) -0.23265(19) 0.12236(18) 0.0318(7) Uani 1 1 d . . .
C9 C 0.1491(2) -0.2211(2) 0.1245(2) 0.0365(8) Uani 1 1 d . . .
H9 H 0.1007 -0.2437 0.1248 0.044 Uiso 1 1 calc R . .
C10 C 0.1552(2) -0.1446(2) 0.1263(2) 0.0380(9) Uani 1 1 d . . .
H10 H 0.1111 -0.1146 0.1293 0.046 Uiso 1 1 calc R . .
Si1 Si 0.2500 0.2500 0.37853(8) 0.0222(4) Uani 1 4 d S . .
F1 F 0.2500 0.2500 0.2657(3) 0.0372(10) Uani 1 4 d S . .
F2 F 0.30070(17) 0.17104(16) 0.37863(12) 0.0540(7) Uani 1 1 d . . .
F3 F 0.2500 0.2500 0.4913(2) 0.0422(11) Uani 1 4 d S . .
S1 S 0.4418(2) 0.0478(5) 0.3733(2) 0.086(3) Uani 0.50 1 d PD . .
C11 C 0.3782(5) 0.0154(5) 0.2933(6) 0.059(2) Uani 0.50 1 d PD . .
H11A H 0.3307 0.0429 0.2990 0.088 Uiso 0.50 1 calc PR . .
H11B H 0.3692 -0.0384 0.3023 0.088 Uiso 0.50 1 calc PR . .
H11C H 0.3992 0.0236 0.2339 0.088 Uiso 0.50 1 calc PR . .
C12 C 0.3928(7) 0.0224(7) 0.4578(8) 0.086(3) Uani 0.50 1 d PD . .
H12A H 0.4183 0.0380 0.5125 0.130 Uiso 0.50 1 calc PR . .
H12B H 0.3870 -0.0323 0.4576 0.130 Uiso 0.50 1 calc PR . .
H12C H 0.3431 0.0462 0.4549 0.130 Uiso 0.50 1 calc PR . .
O1 O 0.4508(4) 0.1183(4) 0.3839(4) 0.0572(17) Uani 0.50 1 d P . .
O2 O 0.5188(9) 0.0326(9) 0.3630(11) 0.085 Uani 0.25 1 d PD . .
H2A H 0.5055 0.0773 0.3717 0.128 Uiso 0.25 1 calc PR . .
C13 C 0.3789(11) 0.0123(14) 0.3851(18) 0.085 Uani 0.25 1 d PD . .
H13A H 0.3524 0.0210 0.3290 0.128 Uiso 0.25 1 calc PR . .
H13B H 0.3817 0.0594 0.4187 0.128 Uiso 0.25 1 calc PR . .
H13C H 0.3517 -0.0254 0.4201 0.128 Uiso 0.25 1 calc PR . .
C14 C 0.4551(11) -0.0149(13) 0.3666(17) 0.085 Uani 0.25 1 d PD . .
H14A H 0.4662 -0.0538 0.4119 0.102 Uiso 0.25 1 calc PR . .
H14B H 0.4527 -0.0413 0.3087 0.102 Uiso 0.25 1 calc PR . .
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'
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'
F F 0.0171 0.0103 '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'
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
F3 Zn1 F1 180.0 . . ?
F3 Zn1 N1 89.85(6) . 2 ?
F1 Zn1 N1 90.15(6) . 2 ?
F3 Zn1 N1 89.85(6) . 4 ?
F1 Zn1 N1 90.15(6) . 4 ?
N1 Zn1 N1 90.0 2 4 ?
F3 Zn1 N1 89.85(6) . . ?
F1 Zn1 N1 90.15(6) . . ?
N1 Zn1 N1 179.70(11) 2 . ?
N1 Zn1 N1 90.0 4 . ?
F3 Zn1 N1 89.85(6) . 3 ?
F1 Zn1 N1 90.15(6) . 3 ?
N1 Zn1 N1 90.000(1) 2 3 ?
N1 Zn1 N1 179.70(11) 4 3 ?
N1 Zn1 N1 90.0 . 3 ?
C1 N1 C5 117.9(3) . . ?
C1 N1 Zn1 121.0(2) . . ?
C5 N1 Zn1 121.1(2) . . ?
N1 C1 C2 123.0(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 117.6(3) . . ?
C4 C3 C6 121.4(3) . . ?
C2 C3 C6 121.0(3) . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 122.5(3) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C7 C6 C10 118.9(3) . . ?
C7 C6 C3 120.8(4) . . ?
C10 C6 C3 120.3(3) . . ?
C6 C7 C8 121.5(3) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C8 119.5(4) . 2_545 ?
C7 C8 C9 121.8(4) . 2_545 ?
C8 C8 C9 118.7(4) 2_545 2_545 ?
C10 C9 C8 120.7(4) . 2_545 ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 2_545 . ?
C9 C10 C6 120.7(4) . . ?
C9 C10 H10 119.7 . . ?
C6 C10 H10 119.7 . . ?
F2 Si1 F2 179.90(16) 2 . ?
F2 Si1 F2 90.002(1) 2 3 ?
F2 Si1 F2 89.998(1) . 3 ?
F2 Si1 F2 90.002(1) 2 4 ?
F2 Si1 F2 89.998(1) . 4 ?
F2 Si1 F2 179.90(16) 3 4 ?
F2 Si1 F3 89.95(8) 2 13_566 ?
F2 Si1 F3 89.95(8) . 13_566 ?
F2 Si1 F3 89.95(8) 3 13_566 ?
F2 Si1 F3 89.95(8) 4 13_566 ?
F2 Si1 F1 90.05(8) 2 . ?
F2 Si1 F1 90.05(8) . . ?
F2 Si1 F1 90.05(8) 3 . ?
F2 Si1 F1 90.05(8) 4 . ?
F3 Si1 F1 180.0 13_566 . ?
Si1 F1 Zn1 180.0 . . ?
Si1 F3 Zn1 180.0 13_565 . ?
O1 S1 C12 104.2(7) . . ?
O1 S1 C11 119.5(6) . . ?
C12 S1 C11 95.8(6) . . ?
S1 C11 H11A 109.5 . . ?
S1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 O2 H2A 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 C13 123.4(18) . . ?
O2 C14 H14A 106.5 . . ?
C13 C14 H14A 106.5 . . ?
O2 C14 H14B 106.5 . . ?
C13 C14 H14B 106.5 . . ?
H14A C14 H14B 106.5 . . ?
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
Zn1 F3 2.064(4) . ?
Zn1 F1 2.066(4) . ?
Zn1 N1 2.135(3) 2 ?
Zn1 N1 2.135(3) 4 ?
Zn1 N1 2.135(3) . ?
Zn1 N1 2.135(3) 3 ?
N1 C1 1.339(4) . ?
N1 C5 1.340(4) . ?
C1 C2 1.380(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.394(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(4) . ?
C3 C6 1.482(5) . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.376(5) . ?
C6 C10 1.423(6) . ?
C7 C8 1.405(5) . ?
C7 H7 0.9500 . ?
C8 C8 1.407(8) 2_545 ?
C8 C9 1.426(5) 2_545 ?
C9 C10 1.364(5) . ?
C9 C8 1.426(5) 2_545 ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
Si1 F2 1.669(3) 2 ?
Si1 F2 1.669(3) . ?
Si1 F2 1.669(3) 3 ?
Si1 F2 1.669(3) 4 ?
Si1 F1 1.698(4) . ?
S1 O1 1.275(9) . ?
S1 C12 1.606(11) . ?
S1 C11 1.749(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
O2 C14 1.414(18) . ?
O2 H2A 0.8400 . ?
C13 C14 1.467(17) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
