#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:11:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179830 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/26/7012680.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_7012680
loop_
_publ_author_name
'Sousa-Pedrares, Antonio'
'Romero, Jaime'
'Arturo García-Vázquez, José'
'Luz Durán, María'
'Casanova, Isabel'
'Sousa, Antonio'
_publ_section_title
;
 Electrochemical synthesis and structural characterisation of zinc,
 cadmium and mercury complexes of heterocyclic bidentate ligands (N, S)
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1379
_journal_page_last               1388
_journal_paper_doi               10.1039/b300133b
_journal_year                    2003
_chemical_formula_sum            'C26 H17 F6 N5 S2 Zn'
_chemical_formula_weight         642.94
_chemical_name_systematic        ?
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.975(2)
_cell_angle_beta                 108.253(2)
_cell_angle_gamma                102.908(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0734(17)
_cell_length_b                   11.1806(17)
_cell_length_c                   11.8543(18)
_cell_measurement_reflns_used    1999
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.44
_cell_volume                     1346.8(4)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       '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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6395
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.7884
_exptl_absorpt_correction_T_min  0.5397
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0312
_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)+(0.0386P)²+0.4618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                5097
_reflns_number_total             6395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300133b.txt
_cod_data_source_block           '[Zn(3-CF3-pyS)2(phen)]'
_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_database_code               7012680
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
Zn1 Zn 0.93179(2) 0.657372(19) 0.66537(2) 0.04174(8) Uani 1 1 d . . .
S1 S 0.84912(5) 0.42269(5) 0.60526(5) 0.04767(13) Uani 1 1 d . . .
S2 S 1.17413(6) 0.69319(5) 0.74118(5) 0.05184(13) Uani 1 1 d . . .
F1 F 0.63042(16) 0.17924(13) 0.63266(16) 0.0826(5) Uani 1 1 d . . .
F2 F 0.58832(16) 0.22720(14) 0.45600(14) 0.0793(4) Uani 1 1 d . . .
F3 F 0.43539(15) 0.18463(15) 0.5300(2) 0.1015(6) Uani 1 1 d . . .
F4 F 1.4439(2) 0.6984(3) 1.12088(19) 0.1536(11) Uani 1 1 d . . .
F5 F 1.4284(2) 0.7997(3) 0.9767(2) 0.1444(10) Uani 1 1 d . . .
F6 F 1.3977(2) 0.6077(3) 0.9442(3) 0.1552(11) Uani 1 1 d . . .
N1 N 0.73160(16) 0.57887(15) 0.66512(15) 0.0454(4) Uani 1 1 d . . .
N2 N 1.01417(18) 0.66582(15) 0.86216(15) 0.0500(4) Uani 1 1 d . . .
N3 N 0.91482(16) 0.84863(14) 0.68071(15) 0.0441(4) Uani 1 1 d . . .
N4 N 0.87370(15) 0.69642(14) 0.48222(14) 0.0406(3) Uani 1 1 d . . .
C1 C 0.71329(18) 0.45792(17) 0.62529(16) 0.0402(4) Uani 1 1 d . . .
C2 C 0.58941(19) 0.37545(18) 0.60604(18) 0.0443(4) Uani 1 1 d . . .
C3 C 0.4937(2) 0.4184(2) 0.6344(2) 0.0560(5) Uani 1 1 d . . .
H3 H 0.4125 0.3643 0.6230 0.067 Uiso 1 1 calc R . .
C4 C 0.5168(2) 0.5405(2) 0.6792(2) 0.0622(6) Uani 1 1 d . . .
H4 H 0.4534 0.5697 0.7002 0.075 Uiso 1 1 calc R . .
C5 C 0.6367(2) 0.6175(2) 0.6919(2) 0.0564(5) Uani 1 1 d . . .
H5 H 0.6529 0.7006 0.7204 0.068 Uiso 1 1 calc R . .
C6 C 0.5610(2) 0.2432(2) 0.5570(2) 0.0579(6) Uani 1 1 d . . .
C7 C 1.1415(2) 0.67974(17) 0.87363(18) 0.0470(5) Uani 1 1 d . . .
C8 C 1.2321(2) 0.6796(2) 0.9887(2) 0.0597(6) Uani 1 1 d . . .
C9 C 1.1861(3) 0.6664(2) 1.0846(2) 0.0712(7) Uani 1 1 d . . .
H9 H 1.2447 0.6661 1.1604 0.085 Uiso 1 1 calc R . .
C10 C 1.0564(3) 0.6538(2) 1.0697(2) 0.0685(7) Uani 1 1 d . . .
H10 H 1.0256 0.6454 1.1342 0.082 Uiso 1 1 calc R . .
C11 C 0.9733(3) 0.6540(2) 0.9568(2) 0.0593(6) Uani 1 1 d . . .
H11 H 0.8846 0.6455 0.9453 0.071 Uiso 1 1 calc R . .
C12 C 1.3730(3) 0.6925(4) 1.0075(3) 0.0956(10) Uani 1 1 d . . .
C13 C 0.9407(2) 0.9243(2) 0.7797(2) 0.0568(5) Uani 1 1 d . . .
H13 H 0.9692 0.8956 0.8532 0.068 Uiso 1 1 calc R . .
C14 C 0.9270(3) 1.0452(2) 0.7785(2) 0.0649(6) Uani 1 1 d . . .
H14 H 0.9466 1.0956 0.8501 0.078 Uiso 1 1 calc R . .
C15 C 0.8847(2) 1.0889(2) 0.6722(2) 0.0602(6) Uani 1 1 d . . .
H15 H 0.8745 1.1692 0.6704 0.072 Uiso 1 1 calc R . .
C16 C 0.85656(19) 1.01194(18) 0.5649(2) 0.0494(5) Uani 1 1 d . . .
C17 C 0.87423(17) 0.89138(16) 0.57430(18) 0.0410(4) Uani 1 1 d . . .
C18 C 0.85099(17) 0.80973(17) 0.46800(18) 0.0411(4) Uani 1 1 d . . .
C19 C 0.80724(19) 0.8496(2) 0.3551(2) 0.0505(5) Uani 1 1 d . . .
C20 C 0.7854(2) 0.7654(3) 0.2546(2) 0.0621(6) Uani 1 1 d . . .
H20 H 0.7556 0.7872 0.1780 0.075 Uiso 1 1 calc R . .
C21 C 0.8081(2) 0.6508(2) 0.2696(2) 0.0605(6) Uani 1 1 d . . .
H21 H 0.7938 0.5944 0.2033 0.073 Uiso 1 1 calc R . .
C22 C 0.8530(2) 0.6195(2) 0.38515(19) 0.0491(5) Uani 1 1 d . . .
H22 H 0.8690 0.5418 0.3945 0.059 Uiso 1 1 calc R . .
C23 C 0.8135(2) 1.0499(2) 0.4491(3) 0.0611(6) Uani 1 1 d . . .
H23 H 0.8016 1.1294 0.4424 0.073 Uiso 1 1 calc R . .
C24 C 0.7897(2) 0.9730(2) 0.3496(2) 0.0625(6) Uani 1 1 d . . .
H24 H 0.7611 1.0002 0.2752 0.075 Uiso 1 1 calc R . .
N1S N 1.7535(5) 0.9083(6) 0.9785(4) 0.198(3) Uani 1 1 d . . .
C1S C 1.6732(5) 0.9288(5) 0.9067(4) 0.1249(16) Uani 1 1 d . . .
C2S C 1.5646(5) 0.9535(4) 0.8128(4) 0.1367(16) Uani 1 1 d . . .
H2S1 H 1.5391 1.0223 0.8418 0.205 Uiso 1 1 calc R . .
H2S2 H 1.4915 0.8817 0.7896 0.205 Uiso 1 1 calc R . .
H2S3 H 1.5913 0.9727 0.7448 0.205 Uiso 1 1 calc R . .
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'
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
N4 Zn1 N3 76.18(6) . . ?
N4 Zn1 N1 95.66(6) . . ?
N3 Zn1 N1 93.63(6) . . ?
N4 Zn1 N2 166.15(6) . . ?
N3 Zn1 N2 91.79(6) . . ?
N1 Zn1 N2 91.88(7) . . ?
N4 Zn1 S2 108.25(4) . . ?
N3 Zn1 S2 100.11(5) . . ?
N1 Zn1 S2 154.62(5) . . ?
N2 Zn1 S2 66.63(5) . . ?
N4 Zn1 S1 93.55(4) . . ?
N3 Zn1 S1 156.05(5) . . ?
N1 Zn1 S1 65.52(4) . . ?
N2 Zn1 S1 100.15(5) . . ?
S2 Zn1 S1 103.669(19) . . ?
C1 S1 Zn1 78.89(7) . . ?
C7 S2 Zn1 80.03(7) . . ?
C5 N1 C1 120.46(18) . . ?
C5 N1 Zn1 138.33(15) . . ?
C1 N1 Zn1 101.20(12) . . ?
C11 N2 C7 121.2(2) . . ?
C11 N2 Zn1 139.54(17) . . ?
C7 N2 Zn1 99.05(13) . . ?
C13 N3 C17 118.21(17) . . ?
C13 N3 Zn1 127.90(14) . . ?
C17 N3 Zn1 113.89(13) . . ?
C22 N4 C18 118.45(17) . . ?
C22 N4 Zn1 126.63(14) . . ?
C18 N4 Zn1 114.84(13) . . ?
N1 C1 C2 118.64(18) . . ?
N1 C1 S1 114.22(14) . . ?
C2 C1 S1 127.13(15) . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 C6 119.47(19) . . ?
C1 C2 C6 121.26(19) . . ?
C4 C3 C2 120.8(2) . . ?
C5 C4 C3 117.6(2) . . ?
N1 C5 C4 123.2(2) . . ?
F3 C6 F2 105.3(2) . . ?
F3 C6 F1 106.7(2) . . ?
F2 C6 F1 105.2(2) . . ?
F3 C6 C2 112.6(2) . . ?
F2 C6 C2 113.55(19) . . ?
F1 C6 C2 112.9(2) . . ?
N2 C7 C8 118.4(2) . . ?
N2 C7 S2 114.15(15) . . ?
C8 C7 S2 127.40(19) . . ?
C9 C8 C7 118.7(2) . . ?
C9 C8 C12 120.0(2) . . ?
C7 C8 C12 121.3(2) . . ?
C10 C9 C8 121.2(2) . . ?
C9 C10 C11 117.6(2) . . ?
N2 C11 C10 122.8(3) . . ?
F6 C12 F4 108.9(3) . . ?
F6 C12 F5 104.4(4) . . ?
F4 C12 F5 103.1(3) . . ?
F6 C12 C8 114.8(3) . . ?
F4 C12 C8 113.1(3) . . ?
F5 C12 C8 111.7(3) . . ?
N3 C13 C14 122.9(2) . . ?
C15 C14 C13 119.6(2) . . ?
C14 C15 C16 119.5(2) . . ?
C15 C16 C17 117.2(2) . . ?
C15 C16 C23 123.6(2) . . ?
C17 C16 C23 119.1(2) . . ?
N3 C17 C16 122.62(19) . . ?
N3 C17 C18 117.56(16) . . ?
C16 C17 C18 119.81(18) . . ?
N4 C18 C19 122.94(19) . . ?
N4 C18 C17 117.44(17) . . ?
C19 C18 C17 119.62(18) . . ?
C20 C19 C18 116.9(2) . . ?
C20 C19 C24 124.3(2) . . ?
C18 C19 C24 118.7(2) . . ?
C21 C20 C19 119.8(2) . . ?
C20 C21 C22 119.3(2) . . ?
N4 C22 C21 122.5(2) . . ?
C24 C23 C16 121.1(2) . . ?
C23 C24 C19 121.6(2) . . ?
N1S C1S C2S 178.4(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
Zn1 N4 2.1603(16) . ?
Zn1 N3 2.1913(16) . ?
Zn1 N1 2.1934(17) . ?
Zn1 N2 2.2111(17) . ?
Zn1 S2 2.4781(7) . ?
Zn1 S1 2.5602(7) . ?
S1 C1 1.718(2) . ?
S2 C7 1.724(2) . ?
F1 C6 1.337(3) . ?
F2 C6 1.336(3) . ?
F3 C6 1.326(3) . ?
F4 C12 1.317(3) . ?
F5 C12 1.343(4) . ?
F6 C12 1.306(4) . ?
N1 C5 1.337(3) . ?
N1 C1 1.358(2) . ?
N2 C11 1.337(3) . ?
N2 C7 1.346(3) . ?
N3 C13 1.324(3) . ?
N3 C17 1.351(2) . ?
N4 C22 1.327(3) . ?
N4 C18 1.355(2) . ?
C1 C2 1.415(3) . ?
C2 C3 1.379(3) . ?
C2 C6 1.487(3) . ?
C3 C4 1.376(3) . ?
C4 C5 1.370(3) . ?
C7 C8 1.418(3) . ?
C8 C9 1.385(4) . ?
C8 C12 1.478(4) . ?
C9 C10 1.365(4) . ?
C10 C11 1.367(4) . ?
C13 C14 1.394(3) . ?
C14 C15 1.358(4) . ?
C15 C16 1.405(3) . ?
C16 C17 1.410(3) . ?
C16 C23 1.426(3) . ?
C17 C18 1.435(3) . ?
C18 C19 1.406(3) . ?
C19 C20 1.402(3) . ?
C19 C24 1.437(3) . ?
C20 C21 1.370(4) . ?
C21 C22 1.396(3) . ?
C23 C24 1.342(4) . ?
N1S C1S 1.098(6) . ?
C1S C2S 1.450(6) . ?
