#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:17:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180386 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/55/7205527.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_7205527
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         'C44 H32 F6 N4 Si Zn, 4(C2 H2 Cl4)'
_chemical_formula_sum            'C52 H40 Cl16 F6 N4 Si Zn'
_chemical_formula_weight         1495.54
_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                   19.9188(3)
_cell_length_b                   19.9188(3)
_cell_length_c                   15.2892(6)
_cell_measurement_reflns_used    2398
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      2.65
_cell_volume                     6066.1(3)
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15382
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.9005
_exptl_absorpt_correction_T_min  0.8705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0537
_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)+(0.0757P)²+10.7597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                2381
_reflns_number_total             3429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00777C.TXT
_cod_data_source_block           e1257a
_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               7205527
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 0.60058(5) 0.0131(2) Uani 1 4 d S . .
Si1 Si 0.2500 0.2500 0.35143(12) 0.0116(4) Uani 1 4 d S . .
F1 F 0.2500 0.2500 0.4634(2) 0.0186(9) Uani 1 4 d S . .
F2 F 0.31694(11) 0.19908(12) 0.35142(14) 0.0246(5) Uani 1 1 d . . .
F3 F 0.2500 0.2500 0.2400(2) 0.0174(9) Uani 1 4 d S . .
N1 N 0.35687(15) 0.24808(15) 0.60118(19) 0.0162(6) Uani 1 1 d . . .
C1 C 0.39036(18) 0.21852(19) 0.6671(2) 0.0197(8) Uani 1 1 d . . .
H1 H 0.3654 0.1983 0.7130 0.024 Uiso 1 1 calc R . .
C2 C 0.45966(19) 0.2164(2) 0.6707(3) 0.0222(8) Uani 1 1 d . . .
H2 H 0.4815 0.1939 0.7176 0.027 Uiso 1 1 calc R . .
C3 C 0.49740(18) 0.2473(2) 0.6054(2) 0.0194(8) Uani 1 1 d . . .
C4 C 0.46202(18) 0.2779(2) 0.5371(2) 0.0220(8) Uani 1 1 d . . .
H4 H 0.4856 0.2993 0.4908 0.026 Uiso 1 1 calc R . .
C5 C 0.39259(18) 0.27688(19) 0.5371(2) 0.0196(8) Uani 1 1 d . . .
H5 H 0.3693 0.2974 0.4899 0.024 Uiso 1 1 calc R . .
C6 C 0.57118(19) 0.2479(2) 0.6085(2) 0.0201(8) Uani 1 1 d . . .
C7 C 0.60719(19) 0.1921(2) 0.6376(3) 0.0236(9) Uani 1 1 d . . .
H7 H 0.5837 0.1530 0.6559 0.028 Uiso 1 1 calc R . .
C8 C 0.6770(2) 0.1928(2) 0.6402(3) 0.0260(9) Uani 1 1 d . . .
H8 H 0.7006 0.1540 0.6595 0.031 Uiso 1 1 calc R . .
C9 C 0.71271(19) 0.2498(2) 0.6148(2) 0.0209(8) Uani 1 1 d . . .
C10 C 0.67651(19) 0.3058(2) 0.5867(3) 0.0234(9) Uani 1 1 d . . .
H10 H 0.6999 0.3454 0.5704 0.028 Uiso 1 1 calc R . .
C11 C 0.60719(19) 0.3045(2) 0.5822(3) 0.0241(9) Uani 1 1 d . . .
H11 H 0.5838 0.3427 0.5608 0.029 Uiso 1 1 calc R . .
Cl1 Cl 0.31693(8) 0.52270(8) 0.34769(10) 0.0605(4) Uani 1 1 d . . .
Cl2 Cl 0.39971(7) 0.45570(6) 0.21492(8) 0.0438(3) Uani 1 1 d . . .
C12 C 0.3764(3) 0.4566(3) 0.3308(5) 0.0633(17) Uani 1 1 d . . .
H12 H 0.3551 0.4128 0.3463 0.076 Uiso 1 1 calc R . .
C13 C 0.4350(4) 0.4658(4) 0.3830(4) 0.0670(18) Uani 1 1 d . . .
H13 H 0.4540 0.5113 0.3708 0.080 Uiso 1 1 calc R . .
Cl3 Cl 0.40935(8) 0.46219(8) 0.49625(9) 0.0572(4) Uani 1 1 d . . .
Cl4 Cl 0.49715(7) 0.40485(8) 0.36121(9) 0.0514(4) Uani 1 1 d . . .
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'
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 N1 90.25(8) . 3 ?
F1 Zn1 N1 90.25(8) . 2 ?
N1 Zn1 N1 90.000(1) 3 2 ?
F1 Zn1 N1 90.25(8) . . ?
N1 Zn1 N1 89.997(1) 3 . ?
N1 Zn1 N1 179.51(16) 2 . ?
F1 Zn1 N1 90.25(8) . 4 ?
N1 Zn1 N1 179.51(16) 3 4 ?
N1 Zn1 N1 89.998(1) 2 4 ?
N1 Zn1 N1 90.000(1) . 4 ?
F1 Zn1 F3 180.0 . 13_566 ?
N1 Zn1 F3 89.75(8) 3 13_566 ?
N1 Zn1 F3 89.75(8) 2 13_566 ?
N1 Zn1 F3 89.75(8) . 13_566 ?
N1 Zn1 F3 89.75(8) 4 13_566 ?
F2 Si1 F2 90.0 3 2 ?
F2 Si1 F2 180.00(19) 3 4 ?
F2 Si1 F2 90.000(1) 2 4 ?
F2 Si1 F2 89.998(1) 3 . ?
F2 Si1 F2 180.00(19) 2 . ?
F2 Si1 F2 90.0 4 . ?
F2 Si1 F3 90.00(9) 3 . ?
F2 Si1 F3 90.00(9) 2 . ?
F2 Si1 F3 90.00(9) 4 . ?
F2 Si1 F3 90.00(9) . . ?
F2 Si1 F1 90.00(9) 3 . ?
F2 Si1 F1 90.00(9) 2 . ?
F2 Si1 F1 90.00(9) 4 . ?
F2 Si1 F1 90.00(9) . . ?
F3 Si1 F1 180.000(1) . . ?
Si1 F1 Zn1 180.0 . . ?
Si1 F3 Zn1 180.0 . 13_565 ?
C5 N1 C1 118.1(3) . . ?
C5 N1 Zn1 121.4(2) . . ?
C1 N1 Zn1 120.5(2) . . ?
N1 C1 C2 122.7(3) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 119.7(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 117.1(3) . . ?
C2 C3 C6 121.4(3) . . ?
C4 C3 C6 121.5(3) . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 122.6(3) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C11 C6 C7 118.1(4) . . ?
C11 C6 C3 120.8(4) . . ?
C7 C6 C3 121.1(3) . . ?
C8 C7 C6 121.0(4) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 120.6(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 118.2(3) . . ?
C10 C9 C9 120.9(4) . 2_655 ?
C8 C9 C9 120.9(4) . 2_655 ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C6 120.9(4) . . ?
C10 C11 H11 119.5 . . ?
C6 C11 H11 119.5 . . ?
C13 C12 Cl1 111.5(5) . . ?
C13 C12 Cl2 109.6(5) . . ?
Cl1 C12 Cl2 108.3(4) . . ?
C13 C12 H12 109.1 . . ?
Cl1 C12 H12 109.1 . . ?
Cl2 C12 H12 109.1 . . ?
C12 C13 Cl4 112.4(5) . . ?
C12 C13 Cl3 107.5(5) . . ?
Cl4 C13 Cl3 110.6(4) . . ?
C12 C13 H13 108.8 . . ?
Cl4 C13 H13 108.8 . . ?
Cl3 C13 H13 108.8 . . ?
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 2.097(4) . ?
Zn1 N1 2.129(3) 3 ?
Zn1 N1 2.129(3) 2 ?
Zn1 N1 2.129(3) . ?
Zn1 N1 2.129(3) 4 ?
Zn1 F3 2.131(4) 13_566 ?
Si1 F2 1.675(2) 3 ?
Si1 F2 1.675(2) 2 ?
Si1 F2 1.675(2) 4 ?
Si1 F2 1.675(2) . ?
Si1 F3 1.704(4) . ?
Si1 F1 1.712(4) . ?
F3 Zn1 2.131(4) 13_565 ?
N1 C5 1.339(5) . ?
N1 C1 1.344(5) . ?
C1 C2 1.382(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.393(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(5) . ?
C3 C6 1.470(5) . ?
C4 C5 1.383(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.395(5) . ?
C6 C7 1.396(5) . ?
C7 C8 1.391(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(5) . ?
C9 C9 1.486(7) 2_655 ?
C10 C11 1.383(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
Cl1 C12 1.789(7) . ?
Cl2 C12 1.832(7) . ?
C12 C13 1.425(9) . ?
C12 H12 1.0000 . ?
C13 Cl4 1.766(7) . ?
C13 Cl3 1.807(7) . ?
C13 H13 1.0000 . ?
