#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:48:47 +0100 (vie 25 de mar de 2016) $
#$Revision: 179816 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/12/7011297.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_7011297
loop_
_publ_author_name
'Banfi, Stefano'
'Carlucci, Lucia'
'Caruso, Enrico'
'Ciani, Gianfranco'
'Proserpio, Davide M.'
_publ_section_title
;
 Using long bis(4-pyridyl) ligands designed for the self-assembly of
 coordination frameworks and architectures
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2714
_journal_paper_doi               10.1039/b110189g
_journal_year                    2002
_chemical_formula_sum            'C56 H46 F6 N6 O17 S2 Zn'
_chemical_formula_weight         1318.48
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.260(10)
_cell_angle_beta                 93.420(10)
_cell_angle_gamma                97.110(10)
_cell_formula_units_Z            1
_cell_length_a                   9.323(2)
_cell_length_b                   11.113(2)
_cell_length_c                   14.306(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.
_cell_measurement_theta_min      3.
_cell_volume                     1465.1(5)
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            CCD_plate
_diffrn_measured_fraction_theta_full 0.878
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device       SMART
_diffrn_measurement_method       omega-scan
_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  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19777
_diffrn_reflns_theta_full        29.64
_diffrn_reflns_theta_max         29.64
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7249
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_obs          0.0587
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0572P)²+0.8882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1396
_refine_ls_wR_factor_obs         0.1243
_reflns_number_observed          5058
_reflns_number_total             7249
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b110189g.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011297
#BEGIN Tags that were not found in dictionaries:
_diffrn_measurement_domega       0.30
_diffrn_measurement_rtime        43
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
O3W O 0.4536(9) 0.4885(8) 0.0453(6) 0.126(3) Uiso 0.50 1 d P . .
Zn Zn 0.0000 0.5000 0.0000 0.03762(15) Uani 1 2 d S . .
O1W O 0.2096(2) 0.5909(2) -0.01095(15) 0.0555(6) Uani 1 1 d . . .
H111 H 0.2768 0.6123 0.0316 0.117(18) Uiso 1 1 d R . .
H112 H 0.2274 0.6365 -0.0558 0.075(12) Uiso 1 1 d R . .
O2W O -0.0731(2) 0.67069(19) 0.02735(13) 0.0498(5) Uani 1 1 d . . .
H211 H -0.0078 0.7288 0.0436 0.062(11) Uiso 1 1 d R . .
H212 H -0.1459 0.6771 0.0592 0.060(11) Uiso 1 1 d R . .
N11 N 0.1170(4) 0.8618(3) 0.1170(2) 0.0777(9) Uani 1 1 d . . .
C11 C 0.1481(5) 0.8173(4) 0.1983(3) 0.0847(13) Uani 1 1 d . . .
H11 H 0.1200 0.7350 0.2041 0.102 Uiso 1 1 calc R . .
C12 C 0.2194(4) 0.8842(3) 0.2754(2) 0.0646(9) Uani 1 1 d . . .
H12 H 0.2385 0.8478 0.3310 0.077 Uiso 1 1 calc R . .
C13 C 0.2611(4) 1.0055(3) 0.2679(2) 0.0527(8) Uani 1 1 d . . .
C14 C 0.2300(5) 1.0537(4) 0.1831(3) 0.0744(11) Uani 1 1 d . . .
H14 H 0.2571 1.1357 0.1754 0.089 Uiso 1 1 calc R . .
C15 C 0.1591(5) 0.9795(4) 0.1106(3) 0.0816(12) Uani 1 1 d . . .
H15 H 0.1393 1.0135 0.0541 0.098 Uiso 1 1 calc R . .
C16 C 0.3311(4) 1.0877(3) 0.3494(2) 0.0610(9) Uani 1 1 d . . .
C17 C 0.4177(3) 1.0396(3) 0.4258(2) 0.0477(7) Uani 1 1 d . . .
C18 C 0.4926(4) 0.9409(3) 0.4116(2) 0.0533(8) Uani 1 1 d . . .
H18 H 0.4884 0.9008 0.3525 0.064 Uiso 1 1 calc R . .
C19 C 0.5734(4) 0.9020(3) 0.4851(2) 0.0551(8) Uani 1 1 d . . .
H19 H 0.6231 0.8353 0.4750 0.066 Uiso 1 1 calc R . .
O11 O 0.3111(4) 1.1930(3) 0.3523(2) 0.1137(13) Uani 1 1 d . . .
N21 N 0.0576(2) 0.4827(2) 0.14623(14) 0.0392(5) Uani 1 1 d . . .
C21 C -0.0184(3) 0.5165(3) 0.21755(18) 0.0430(6) Uani 1 1 d . . .
H21 H -0.1047 0.5479 0.2037 0.052 Uiso 1 1 calc R . .
C22 C 0.0247(3) 0.5072(3) 0.31073(18) 0.0433(6) Uani 1 1 d . . .
H22 H -0.0322 0.5303 0.3581 0.052 Uiso 1 1 calc R . .
C23 C 0.1544(3) 0.4626(2) 0.33227(17) 0.0383(6) Uani 1 1 d . . .
C24 C 0.2340(3) 0.4280(3) 0.25901(18) 0.0425(6) Uani 1 1 d . . .
H24 H 0.3216 0.3980 0.2711 0.051 Uiso 1 1 calc R . .
C25 C 0.1821(3) 0.4384(3) 0.16820(18) 0.0430(6) Uani 1 1 d . . .
H25 H 0.2359 0.4135 0.1196 0.052 Uiso 1 1 calc R . .
C26 C 0.2002(3) 0.4443(3) 0.43263(18) 0.0417(6) Uani 1 1 d . . .
C27 C 0.3552(3) 0.4747(2) 0.46613(17) 0.0372(6) Uani 1 1 d . . .
C28 C 0.4529(3) 0.5517(2) 0.42008(17) 0.0414(6) Uani 1 1 d . . .
H28 H 0.4211 0.5871 0.3665 0.050 Uiso 1 1 calc R . .
C29 C 0.5959(3) 0.5762(2) 0.45308(17) 0.0390(6) Uani 1 1 d . . .
H29 H 0.6603 0.6270 0.4212 0.047 Uiso 1 1 calc R . .
O21 O 0.1102(2) 0.4019(2) 0.48298(15) 0.0633(6) Uani 1 1 d . . .
N31 N -0.2507(4) 0.2772(3) 0.1662(2) 0.0756(9) Uani 1 1 d . . .
C31 C -0.1389(5) 0.2211(3) 0.1906(3) 0.0698(10) Uani 1 1 d . . .
H31 H -0.0787 0.2012 0.1442 0.084 Uiso 1 1 calc R . .
C32 C -0.1055(4) 0.1901(3) 0.2802(2) 0.0618(9) Uani 1 1 d . . .
H32 H -0.0254 0.1502 0.2933 0.074 Uiso 1 1 calc R . .
C33 C -0.1934(4) 0.2194(3) 0.3508(2) 0.0537(8) Uani 1 1 d . . .
C34 C -0.3108(4) 0.2785(4) 0.3266(3) 0.0675(10) Uani 1 1 d . . .
H34 H -0.3728 0.2999 0.3716 0.081 Uiso 1 1 calc R . .
C35 C -0.3343(4) 0.3053(4) 0.2343(3) 0.0809(12) Uani 1 1 d . . .
H35 H -0.4133 0.3455 0.2188 0.097 Uiso 1 1 calc R . .
C36 C -0.1611(4) 0.1954(3) 0.4513(2) 0.0534(8) Uani 1 1 d . . .
C37 C -0.0749(3) 0.0949(3) 0.4737(2) 0.0498(7) Uani 1 1 d . . .
C38 C -0.0951(4) -0.0152(3) 0.4208(2) 0.0545(8) Uani 1 1 d . . .
H38 H -0.1585 -0.0256 0.3675 0.065 Uiso 1 1 calc R . .
C39 C -0.0205(4) -0.1096(3) 0.4476(2) 0.0544(8) Uani 1 1 d . . .
H39 H -0.0349 -0.1834 0.4122 0.065 Uiso 1 1 calc R . .
O31 O -0.2043(3) 0.2578(2) 0.51334(17) 0.0706(7) Uani 1 1 d . . .
S1A S 0.6436(5) 0.7418(3) 0.1962(2) 0.0712(9) Uani 0.479(6) 1 d PDU A 1
O1A O 0.7512(11) 0.7761(9) 0.2677(6) 0.146(4) Uani 0.479(6) 1 d PDU A 1
O2A O 0.4981(8) 0.7150(7) 0.2273(7) 0.097(3) Uani 0.479(6) 1 d PDU A 1
O3A O 0.6802(12) 0.6448(14) 0.1358(9) 0.074(3) Uani 0.479(6) 1 d PDU A 1
C1A C 0.6183(18) 0.8612(13) 0.1147(10) 0.163(12) Uani 0.479(6) 1 d PDU A 1
F1A F 0.7513(14) 0.9158(14) 0.1412(10) 0.179(6) Uani 0.479(6) 1 d PDU A 1
F2A F 0.5254(13) 0.9364(11) 0.1370(10) 0.167(4) Uani 0.479(6) 1 d PDU A 1
F3A F 0.6051(15) 0.8419(10) 0.0250(6) 0.171(4) Uani 0.479(6) 1 d PDU A 1
S1B S 0.5782(3) 0.7177(3) 0.1659(2) 0.0612(7) Uani 0.521(6) 1 d PDU A 2
O1B O 0.6005(12) 0.7509(8) 0.2643(5) 0.120(3) Uani 0.521(6) 1 d PDU A 2
O2B O 0.4396(8) 0.6701(9) 0.1350(7) 0.153(4) Uani 0.521(6) 1 d PDU A 2
O3B O 0.6903(14) 0.6708(15) 0.1237(10) 0.120(6) Uani 0.521(6) 1 d PDU A 2
C1B C 0.6182(11) 0.8737(8) 0.1288(7) 0.086(4) Uani 0.521(6) 1 d PDU A 2
F1B F 0.6001(10) 0.9648(6) 0.1905(6) 0.124(3) Uani 0.521(6) 1 d PDU A 2
F2B F 0.5132(14) 0.8586(11) 0.0639(9) 0.196(5) Uani 0.521(6) 1 d PDU A 2
F3B F 0.7398(12) 0.9051(11) 0.0915(9) 0.158(4) Uani 0.521(6) 1 d PDU A 2
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'
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'
Zn Zn 0.2839 1.4301 '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
O1W Zn O1W 180.00(11) . 2_565 ?
O1W Zn O2W 91.17(9) . 2_565 ?
O1W Zn O2W 88.83(9) 2_565 2_565 ?
O1W Zn O2W 88.83(9) . . ?
O1W Zn O2W 91.17(9) 2_565 . ?
O2W Zn O2W 180.0 2_565 . ?
O1W Zn N21 91.85(8) . 2_565 ?
O1W Zn N21 88.15(8) 2_565 2_565 ?
O2W Zn N21 92.55(8) 2_565 2_565 ?
O2W Zn N21 87.45(8) . 2_565 ?
O1W Zn N21 88.15(8) . . ?
O1W Zn N21 91.85(8) 2_565 . ?
O2W Zn N21 87.45(8) 2_565 . ?
O2W Zn N21 92.55(8) . . ?
N21 Zn N21 180.00(12) 2_565 . ?
C11 N11 C15 116.2(3) . . ?
N11 C11 C12 124.8(4) . . ?
C13 C12 C11 118.2(3) . . ?
C12 C13 C14 117.9(3) . . ?
C12 C13 C16 122.3(3) . . ?
C14 C13 C16 119.7(3) . . ?
C15 C14 C13 119.4(4) . . ?
N11 C15 C14 123.4(4) . . ?
O11 C16 C17 121.0(3) . . ?
O11 C16 C13 118.0(3) . . ?
C17 C16 C13 120.9(3) . . ?
C18 C17 C19 118.7(3) . 2_676 ?
C18 C17 C16 122.8(3) . . ?
C19 C17 C16 118.5(3) 2_676 . ?
C19 C18 C17 120.0(3) . . ?
C18 C19 C17 121.3(3) . 2_676 ?
C21 N21 C25 117.1(2) . . ?
C21 N21 Zn 125.19(17) . . ?
C25 N21 Zn 117.66(17) . . ?
N21 C21 C22 123.3(3) . . ?
C21 C22 C23 118.8(3) . . ?
C24 C23 C22 118.2(2) . . ?
C24 C23 C26 121.5(2) . . ?
C22 C23 C26 120.1(2) . . ?
C25 C24 C23 119.3(3) . . ?
N21 C25 C24 123.2(3) . . ?
O21 C26 C27 121.8(2) . . ?
O21 C26 C23 118.8(3) . . ?
C27 C26 C23 119.3(2) . . ?
C29 C27 C28 118.9(2) 2_666 . ?
C29 C27 C26 118.4(2) 2_666 . ?
C28 C27 C26 122.7(2) . . ?
C29 C28 C27 120.7(2) . . ?
C28 C29 C27 120.4(3) . 2_666 ?
C31 N31 C35 116.5(3) . . ?
N31 C31 C32 124.3(4) . . ?
C31 C32 C33 118.8(3) . . ?
C34 C33 C32 117.7(3) . . ?
C34 C33 C36 119.6(3) . . ?
C32 C33 C36 122.6(3) . . ?
C35 C34 C33 118.6(4) . . ?
N31 C35 C34 124.0(4) . . ?
O31 C36 C37 120.9(3) . . ?
O31 C36 C33 119.9(3) . . ?
C37 C36 C33 119.2(3) . . ?
C39 C37 C38 119.5(3) 2_556 . ?
C39 C37 C36 118.9(3) 2_556 . ?
C38 C37 C36 121.5(3) . . ?
C37 C38 C39 119.9(3) . . ?
C37 C39 C38 120.6(3) 2_556 . ?
O1A S1A O3A 111.3(6) . . ?
O1A S1A O2A 115.0(6) . . ?
O3A S1A O2A 111.5(7) . . ?
O1A S1A C1A 114.0(7) . . ?
O3A S1A C1A 102.8(9) . . ?
O2A S1A C1A 101.2(6) . . ?
F3A C1A F2A 106.9(11) . . ?
F3A C1A F1A 109.8(12) . . ?
F2A C1A F1A 108.0(12) . . ?
F3A C1A S1A 123.6(10) . . ?
F2A C1A S1A 116.5(10) . . ?
F1A C1A S1A 89.7(10) . . ?
O2B S1B O3B 117.5(7) . . ?
O2B S1B O1B 115.6(6) . . ?
O3B S1B O1B 116.6(8) . . ?
O2B S1B C1B 110.1(5) . . ?
O3B S1B C1B 96.9(8) . . ?
O1B S1B C1B 95.3(5) . . ?
F2B C1B F3B 109.4(10) . . ?
F2B C1B F1B 110.3(9) . . ?
F3B C1B F1B 106.6(9) . . ?
F2B C1B S1B 93.1(8) . . ?
F3B C1B S1B 119.1(8) . . ?
F1B C1B S1B 117.4(6) . . ?
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
Zn O1W 2.104(2) . ?
Zn O1W 2.104(2) 2_565 ?
Zn O2W 2.117(2) 2_565 ?
Zn O2W 2.117(2) . ?
Zn N21 2.154(2) 2_565 ?
Zn N21 2.154(2) . ?
N11 C11 1.320(5) . ?
N11 C15 1.329(5) . ?
C11 C12 1.382(5) . ?
C12 C13 1.368(5) . ?
C13 C14 1.382(5) . ?
C13 C16 1.504(5) . ?
C14 C15 1.371(5) . ?
C16 O11 1.206(4) . ?
C16 C17 1.484(5) . ?
C17 C18 1.383(4) . ?
C17 C19 1.389(4) 2_676 ?
C18 C19 1.378(4) . ?
C19 C17 1.389(4) 2_676 ?
N21 C21 1.339(3) . ?
N21 C25 1.344(3) . ?
C21 C22 1.383(4) . ?
C22 C23 1.387(4) . ?
C23 C24 1.383(4) . ?
C23 C26 1.505(3) . ?
C24 C25 1.375(4) . ?
C26 O21 1.207(3) . ?
C26 C27 1.487(4) . ?
C27 C29 1.392(3) 2_666 ?
C27 C28 1.393(4) . ?
C28 C29 1.377(4) . ?
C29 C27 1.392(3) 2_666 ?
N31 C31 1.318(5) . ?
N31 C35 1.331(5) . ?
C31 C32 1.374(5) . ?
C32 C33 1.387(5) . ?
C33 C34 1.381(5) . ?
C33 C36 1.496(4) . ?
C34 C35 1.381(5) . ?
C36 O31 1.214(4) . ?
C36 C37 1.493(4) . ?
C37 C39 1.382(4) 2_556 ?
C37 C38 1.387(5) . ?
C38 C39 1.387(4) . ?
C39 C37 1.382(4) 2_556 ?
S1A O1A 1.391(8) . ?
S1A O3A 1.431(9) . ?
S1A O2A 1.454(7) . ?
S1A C1A 1.844(10) . ?
C1A F3A 1.284(12) . ?
C1A F2A 1.316(12) . ?
C1A F1A 1.335(13) . ?
S1B O2B 1.372(7) . ?
S1B O3B 1.380(9) . ?
S1B O1B 1.431(7) . ?
S1B C1B 1.842(8) . ?
C1B F2B 1.297(11) . ?
C1B F3B 1.299(10) . ?
C1B F1B 1.338(11) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H112 N31 0.85 1.90 2.750(4) 172.4 2_565
O2W H211 N11 0.84 1.97 2.790(4) 163.1 .
