#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:22:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180335 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/04/7200426.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_7200426
loop_
_publ_author_name
'Lin, Mei-Jin'
'Jouaiti, Abdelaziz'
'Kyritsakas, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: modulation of size and shape of cuboid 3-D
 coordination networks
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              189
_journal_paper_doi               10.1039/b815695f
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         '4(C20 H16 F6 N4 Si Zn), 36(H2 O)'
_chemical_formula_sum            'C80 H136 F24 N16 O36 Si4 Zn4'
_chemical_formula_weight         2727.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c 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            1
_cell_length_a                   16.0491(8)
_cell_length_b                   16.0491(8)
_cell_length_c                   15.3683(16)
_cell_measurement_reflns_used    643
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.83
_cell_measurement_theta_min      2.65
_cell_volume                     3958.5(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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6674
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_correction_T_min  0.9188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.388
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.251
_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     71
_refine_ls_number_reflns         1229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0886
_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)+(0.1974P)²+31.3990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2779
_refine_ls_wR_factor_ref         0.3060
_reflns_number_gt                881
_reflns_number_total             1229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815695f.txt
_cod_data_source_block           e1267a
_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 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      I4/mcm
_cod_database_code               7200426
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z+1/2'
'x, -y, -z+1/2'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'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+1/2, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'-y+1/2, -x+1/2, -z+1'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z-1/2'
'-x, y, z-1/2'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-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+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
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 0.0000 1.0000 0.2500 0.0101(5) Uani 1 8 d S . .
Si2 Si 0.0000 1.0000 0.0000 0.0151(8) Uani 1 8 d S . .
F1 F 0.0000 1.0000 0.1119(4) 0.0242(14) Uani 1 4 d S A .
F2 F -0.0220(6) 1.1015(4) 0.0000 0.040 Uani 0.684(10) 2 d SP A 1
F3 F 0.0305(14) 1.0971(9) 0.0000 0.040 Uani 0.316(10) 2 d SP A 2
N1 N 0.0939(2) 0.9061(2) 0.2500 0.0195(13) Uani 1 2 d S . .
C1 C 0.0987(5) 0.8499(4) 0.3130(5) 0.0506(19) Uani 1 1 d . . .
H1 H 0.0591 0.8522 0.3589 0.061 Uiso 1 1 calc R . .
C2 C 0.1585(5) 0.7883(5) 0.3147(5) 0.055(2) Uani 1 1 d . . .
H2 H 0.1592 0.7493 0.3611 0.066 Uiso 1 1 calc R . .
C3 C 0.2170(3) 0.7830(3) 0.2500 0.0285(17) Uani 1 2 d S . .
O1 O 0.2485(17) 0.7956(13) 0.5000 0.093(6) Uani 0.50 2 d SP . .
O2 O 0.3498(10) 0.8498(10) 0.0000 0.063(6) Uani 0.50 4 d SP . .
O3 O 0.2895(7) 0.0585(8) 0.0943(9) 0.075(3) Uani 0.50 1 d P . .
O4 O 0.264(2) 0.978(3) 0.0000 0.073(9) Uani 0.25 2 d SP . .
O5 O 0.411(5) 0.0000 0.2500 0.15(3) Uani 0.25 2 d SP . .
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'
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
F1 Zn1 F1 179.999(1) . 5 ?
F1 Zn1 N1 90.0 . . ?
F1 Zn1 N1 90.0 5 . ?
F1 Zn1 N1 90.000(1) . 3_665 ?
F1 Zn1 N1 90.001(1) 5 3_665 ?
N1 Zn1 N1 90.0 . 3_665 ?
F1 Zn1 N1 90.000(1) . 4_465 ?
F1 Zn1 N1 89.999(1) 5 4_465 ?
N1 Zn1 N1 90.0 . 4_465 ?
N1 Zn1 N1 180.0 3_665 4_465 ?
F1 Zn1 N1 90.0 . 2_575 ?
F1 Zn1 N1 90.0 5 2_575 ?
N1 Zn1 N1 180.00(15) . 2_575 ?
N1 Zn1 N1 90.000(1) 3_665 2_575 ?
N1 Zn1 N1 90.0 4_465 2_575 ?
F3 Si2 F3 179.997(3) 17_575 . ?
F3 Si2 F3 90.002(2) 17_575 19_465 ?
F3 Si2 F3 90.001(2) . 19_465 ?
F3 Si2 F3 89.997(2) 17_575 3_665 ?
F3 Si2 F3 90.000(2) . 3_665 ?
F3 Si2 F3 179.999(2) 19_465 3_665 ?
F3 Si2 F2 119.7(7) 17_575 19_465 ?
F3 Si2 F2 60.3(7) . 19_465 ?
F3 Si2 F2 150.3(7) 3_665 19_465 ?
F2 Si2 F2 90.002(2) 19_465 17_575 ?
F3 Si2 F2 150.3(7) 17_575 . ?
F3 Si2 F2 119.7(7) 19_465 . ?
F3 Si2 F2 60.3(7) 3_665 . ?
F2 Si2 F2 90.001(1) 19_465 . ?
F2 Si2 F2 179.997(2) 17_575 . ?
F3 Si2 F2 60.3(7) 17_575 3_665 ?
F3 Si2 F2 119.7(7) . 3_665 ?
F3 Si2 F2 150.3(7) 19_465 3_665 ?
F2 Si2 F2 180.0 19_465 3_665 ?
F2 Si2 F2 89.999(1) 17_575 3_665 ?
F2 Si2 F2 89.998(1) . 3_665 ?
F3 Si2 F1 90.0 17_575 17_575 ?
F3 Si2 F1 90.0 . 17_575 ?
F3 Si2 F1 90.001(1) 19_465 17_575 ?
F3 Si2 F1 89.999(1) 3_665 17_575 ?
F2 Si2 F1 90.001(1) 19_465 17_575 ?
F2 Si2 F1 90.0 17_575 17_575 ?
F2 Si2 F1 90.0 . 17_575 ?
F2 Si2 F1 89.999(1) 3_665 17_575 ?
F3 Si2 F1 90.0 17_575 . ?
F3 Si2 F1 90.0 . . ?
F3 Si2 F1 90.000(1) 19_465 . ?
F3 Si2 F1 90.000(1) 3_665 . ?
F2 Si2 F1 90.000(1) 19_465 . ?
F2 Si2 F1 90.0 17_575 . ?
F2 Si2 F1 90.0 . . ?
F2 Si2 F1 90.000(1) 3_665 . ?
F1 Si2 F1 179.999(1) 17_575 . ?
Si2 F1 Zn1 180.0 . . ?
C1 N1 C1 117.1(7) 8_665 . ?
C1 N1 Zn1 121.4(3) 8_665 . ?
C1 N1 Zn1 121.4(3) . . ?
N1 C1 C2 122.8(6) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 120.6(6) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C2 116.1(7) . 8_665 ?
C2 C3 C3 122.0(4) . 25_565 ?
C2 C3 C3 122.0(4) 8_665 25_565 ?
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 2.122(6) . ?
Zn1 F1 2.122(6) 5 ?
Zn1 N1 2.132(6) . ?
Zn1 N1 2.132(6) 3_665 ?
Zn1 N1 2.132(6) 4_465 ?
Zn1 N1 2.132(6) 2_575 ?
Si2 F3 1.633(16) 17_575 ?
Si2 F3 1.633(16) . ?
Si2 F3 1.633(16) 19_465 ?
Si2 F3 1.633(16) 3_665 ?
Si2 F2 1.666(7) 19_465 ?
Si2 F2 1.666(7) 17_575 ?
Si2 F2 1.666(7) . ?
Si2 F2 1.666(7) 3_665 ?
Si2 F1 1.720(6) 17_575 ?
Si2 F1 1.720(6) . ?
N1 C1 1.324(7) 8_665 ?
N1 C1 1.324(7) . ?
C1 C2 1.378(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.370(7) . ?
C2 H2 0.9500 . ?
C3 C2 1.370(7) 8_665 ?
C3 C3 1.497(15) 25_565 ?
