#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:23:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180137 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/34/7103455.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_7103455
loop_
_publ_author_name
'Kühn, Elisabeth'
'Bulach, Véronique'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: control of pore size and polarity in 3-D
 hexagonal coordination networks based on porphyrins and a zinc cation.
;
_journal_issue                   41
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5104
_journal_page_last               5106
_journal_paper_doi               10.1039/b812831f
_journal_year                    2008
_chemical_formula_sum            'C44 H28 F6 N6 O2 Zn'
_chemical_formula_weight         852.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            9
_cell_length_a                   33.1347(4)
_cell_length_b                   33.1347(4)
_cell_length_c                   9.1686(3)
_cell_measurement_reflns_used    3045
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.53
_cell_measurement_theta_min      2.46
_cell_volume                     8717.7(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 0.993
_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  0.0738
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            26919
_diffrn_reflns_theta_full        27.70
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.8949
_exptl_absorpt_correction_T_min  0.8595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             3906
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.369
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0628
_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)+(0.1000P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.2028
_reflns_number_gt                2701
_reflns_number_total             4513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812831f.txt
_cod_data_source_block           e1037a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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      R-3
_cod_database_code               7103455
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.0000 0.5000 0.0327(2) Uani 1 2 d S . .
N1 N 0.49873(10) 0.05816(11) 0.5717(4) 0.0344(7) Uani 1 1 d . . .
N2 N 0.53466(11) 0.00161(11) 0.6889(4) 0.0353(7) Uani 1 1 d . . .
N3 N 0.57655(11) 0.04280(12) 0.4081(4) 0.0412(8) Uani 1 1 d . . .
C1 C 0.51591(13) 0.08162(13) 0.7019(4) 0.0347(9) Uani 1 1 d . . .
C2 C 0.50231(14) 0.11655(15) 0.7171(5) 0.0428(10) Uani 1 1 d . . .
H2 H 0.5100 0.1379 0.7957 0.051 Uiso 1 1 calc R . .
C3 C 0.47662(15) 0.11328(14) 0.5991(5) 0.0410(10) Uani 1 1 d . . .
H3 H 0.4629 0.1319 0.5790 0.049 Uiso 1 1 calc R . .
C4 C 0.47386(13) 0.07618(13) 0.5084(4) 0.0356(9) Uani 1 1 d . . .
C5 C 0.44838(14) 0.06043(14) 0.3785(4) 0.0372(9) Uani 1 1 d . . .
C6 C 0.55599(14) -0.02447(14) 0.7125(4) 0.0378(9) Uani 1 1 d . . .
C7 C 0.58537(15) -0.00742(15) 0.8394(5) 0.0471(11) Uani 1 1 d . . .
H7 H 0.6036 -0.0196 0.8792 0.056 Uiso 1 1 calc R . .
C8 C 0.58220(15) 0.02946(15) 0.8923(5) 0.0441(10) Uani 1 1 d . . .
H8 H 0.5975 0.0477 0.9758 0.053 Uiso 1 1 calc R . .
C9 C 0.55060(13) 0.03522(14) 0.7947(4) 0.0363(9) Uani 1 1 d . . .
C10 C 0.54067(13) 0.07172(13) 0.8052(4) 0.0350(9) Uani 1 1 d . . .
C11 C 0.42233(14) 0.08487(13) 0.3329(4) 0.0371(9) Uani 1 1 d . . .
C12 C 0.43817(16) 0.11677(16) 0.2196(5) 0.0480(11) Uani 1 1 d . . .
H12 H 0.4650 0.1227 0.1651 0.058 Uiso 1 1 calc R . .
C13 C 0.59231(14) 0.02674(15) 0.3022(5) 0.0454(10) Uani 1 1 d . . .
H13 H 0.5708 -0.0009 0.2524 0.054 Uiso 1 1 calc R . .
C14 C 0.60774(15) 0.08092(15) 0.4792(5) 0.0486(11) Uani 1 1 d . . .
H14 H 0.5970 0.0922 0.5563 0.058 Uiso 1 1 calc R . .
C15 C 0.38216(15) 0.07639(15) 0.4049(5) 0.0453(10) Uani 1 1 d . . .
H15 H 0.3698 0.0540 0.4811 0.054 Uiso 1 1 calc R . .
C16 C 0.55873(14) 0.10310(14) 0.9364(4) 0.0384(9) Uani 1 1 d . . .
C17 C 0.59158(15) 0.15019(15) 0.9202(5) 0.0494(11) Uani 1 1 d . . .
H17 H 0.6027 0.1626 0.8258 0.059 Uiso 1 1 calc R . .
C18 C 0.60809(17) 0.17889(16) 1.0413(6) 0.0571(13) Uani 1 1 d . . .
H18 H 0.6305 0.2110 1.0300 0.069 Uiso 1 1 calc R . .
C19 C 0.59180(17) 0.16076(17) 1.1800(5) 0.0544(12) Uani 1 1 d . . .
C22 C 0.6116(2) 0.1907(2) 1.3113(8) 0.0755(17) Uani 1 1 d . . .
C20 C 0.55908(15) 0.11450(16) 1.1949(5) 0.0477(11) Uani 1 1 d . . .
H20 H 0.5475 0.1022 1.2890 0.057 Uiso 1 1 calc R . .
C26 C 0.54277(14) 0.08568(15) 1.0744(5) 0.0418(10) Uani 1 1 d . . .
H21 H 0.5204 0.0536 1.0866 0.050 Uiso 1 1 calc R . .
F1 F 0.62604(14) 0.23588(14) 1.2828(5) 0.1049(13) Uani 1 1 d . . .
F2 F 0.6495(2) 0.19128(17) 1.3614(6) 0.150(2) Uani 1 1 d . . .
F3 F 0.5832(2) 0.17636(19) 1.4220(5) 0.169(3) Uani 1 1 d . . .
O1 O 0.7049(2) 0.31306(19) 0.9726(10) 0.168(3) 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'
O O 0.0106 0.0060 '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'
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
N1 Zn1 N1 180.0 . 10_656 ?
N1 Zn1 N2 88.82(12) . . ?
N1 Zn1 N2 91.18(12) 10_656 . ?
N1 Zn1 N2 91.18(12) . 10_656 ?
N1 Zn1 N2 88.83(12) 10_656 10_656 ?
N2 Zn1 N2 180.0 . 10_656 ?
N1 Zn1 N3 85.96(12) . 10_656 ?
N1 Zn1 N3 94.04(12) 10_656 10_656 ?
N2 Zn1 N3 97.64(12) . 10_656 ?
N2 Zn1 N3 82.36(12) 10_656 10_656 ?
N1 Zn1 N3 94.04(12) . . ?
N1 Zn1 N3 85.96(12) 10_656 . ?
N2 Zn1 N3 82.36(12) . . ?
N2 Zn1 N3 97.64(12) 10_656 . ?
N3 Zn1 N3 180.0 10_656 . ?
C4 N1 C1 106.8(3) . . ?
C4 N1 Zn1 125.0(3) . . ?
C1 N1 Zn1 127.4(2) . . ?
C9 N2 C6 106.8(3) . . ?
C9 N2 Zn1 126.8(2) . . ?
C6 N2 Zn1 124.6(3) . . ?
C13 N3 C14 117.4(4) . . ?
C13 N3 Zn1 122.6(3) . . ?
C14 N3 Zn1 119.1(3) . . ?
N1 C1 C10 125.4(3) . . ?
N1 C1 C2 109.2(3) . . ?
C10 C1 C2 125.4(4) . . ?
C3 C2 C1 107.2(4) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 107.4(3) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
N1 C4 C5 125.5(4) . . ?
N1 C4 C3 109.4(3) . . ?
C5 C4 C3 125.1(3) . . ?
C4 C5 C6 127.6(4) . 10_656 ?
C4 C5 C11 115.8(3) . . ?
C6 C5 C11 116.6(3) 10_656 . ?
N2 C6 C5 124.8(4) . 10_656 ?
N2 C6 C7 109.8(3) . . ?
C5 C6 C7 125.3(4) 10_656 . ?
C8 C7 C6 107.3(4) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 106.3(4) . . ?
C7 C8 H8 126.8 . . ?
C9 C8 H8 126.8 . . ?
N2 C9 C10 126.0(3) . . ?
N2 C9 C8 109.8(3) . . ?
C10 C9 C8 124.2(4) . . ?
C1 C10 C9 125.0(4) . . ?
C1 C10 C16 117.2(3) . . ?
C9 C10 C16 117.8(3) . . ?
C15 C11 C12 118.2(4) . . ?
C15 C11 C5 120.6(4) . . ?
C12 C11 C5 121.2(4) . . ?
C14 C12 C11 118.7(4) 17 . ?
C14 C12 H12 120.7 17 . ?
C11 C12 H12 120.7 . . ?
N3 C13 C15 122.7(4) . 18_545 ?
N3 C13 H13 118.7 . . ?
C15 C13 H13 118.7 18_545 . ?
N3 C14 C12 123.8(4) . 18_545 ?
N3 C14 H14 118.1 . . ?
C12 C14 H14 118.1 18_545 . ?
C11 C15 C13 119.2(4) . 17 ?
C11 C15 H15 120.4 . . ?
C13 C15 H15 120.4 17 . ?
C26 C16 C17 119.1(4) . . ?
C26 C16 C10 120.4(4) . . ?
C17 C16 C10 120.4(4) . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 119.4(4) . . ?
C20 C19 C22 120.2(5) . . ?
C18 C19 C22 120.2(5) . . ?
F3 C22 F2 103.9(7) . . ?
F3 C22 F1 110.4(6) . . ?
F2 C22 F1 104.1(5) . . ?
F3 C22 C19 113.0(6) . . ?
F2 C22 C19 112.7(5) . . ?
F1 C22 C19 112.2(6) . . ?
C19 C20 C26 120.7(4) . . ?
C19 C20 H20 119.7 . . ?
C26 C20 H20 119.7 . . ?
C20 C26 C16 120.5(4) . . ?
C20 C26 H21 119.7 . . ?
C16 C26 H21 119.7 . . ?
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 N1 2.056(3) . ?
Zn1 N1 2.056(3) 10_656 ?
Zn1 N2 2.064(3) . ?
Zn1 N2 2.064(3) 10_656 ?
Zn1 N3 2.357(3) 10_656 ?
Zn1 N3 2.358(3) . ?
N1 C4 1.365(5) . ?
N1 C1 1.383(5) . ?
N2 C9 1.368(5) . ?
N2 C6 1.380(5) . ?
N3 C13 1.332(5) . ?
N3 C14 1.335(5) . ?
C1 C10 1.395(5) . ?
C1 C2 1.444(5) . ?
C2 C3 1.347(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.448(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(6) . ?
C5 C6 1.402(5) 10_656 ?
C5 C11 1.508(5) . ?
C6 C5 1.402(5) 10_656 ?
C6 C7 1.439(6) . ?
C7 C8 1.366(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.460(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.407(5) . ?
C10 C16 1.504(5) . ?
C11 C15 1.383(5) . ?
C11 C12 1.384(6) . ?
C12 C14 1.380(6) 17 ?
C12 H12 0.9500 . ?
C13 C15 1.394(6) 18_545 ?
C13 H13 0.9500 . ?
C14 C12 1.380(6) 18_545 ?
C14 H14 0.9500 . ?
C15 C13 1.394(6) 17 ?
C15 H15 0.9500 . ?
C16 C26 1.382(6) . ?
C16 C17 1.394(6) . ?
C17 C18 1.385(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.372(6) . ?
C19 C22 1.488(7) . ?
C22 F3 1.301(8) . ?
C22 F2 1.329(8) . ?
C22 F1 1.348(7) . ?
C20 C26 1.381(6) . ?
C20 H20 0.9500 . ?
C26 H21 0.9500 . ?
