#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:11:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179830 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/26/7012681.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_7012681
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            'C27 H19 Cd2 F12 N5 O S4'
_chemical_formula_weight         1010.51
_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                64.648(4)
_cell_angle_beta                 69.447(4)
_cell_angle_gamma                77.377(4)
_cell_formula_units_Z            2
_cell_length_a                   11.4195(16)
_cell_length_b                   12.4903(17)
_cell_length_c                   14.651(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1762.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33971
_diffrn_reflns_theta_full        30.58
_diffrn_reflns_theta_max         30.58
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_T_max  0.7484
_exptl_absorpt_correction_T_min  0.5017
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         10697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0399P)²+0.6024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                7627
_reflns_number_total             10697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b300133b.txt
_cod_data_source_block           '[Cd2(5-CF3-pyS)4(DMF)]n'
_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               7012681
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
Cd1 Cd 0.860024(17) 0.508292(16) 0.125674(15) 0.03587(6) Uani 1 1 d . . .
Cd2 Cd 0.645171(18) 0.434378(17) 0.411285(15) 0.03932(6) Uani 1 1 d . . .
S1 S 1.11691(7) 0.57336(6) 0.02101(6) 0.04179(15) Uani 1 1 d . . .
S2 S 0.70398(7) 0.30966(6) 0.29245(6) 0.04359(16) Uani 1 1 d . . .
S3 S 0.80922(7) 0.59263(6) 0.28046(6) 0.04052(15) Uani 1 1 d . . .
S4 S 0.56961(7) 0.45328(6) 0.61601(6) 0.04352(16) Uani 1 1 d . . .
F1 F 0.6808(3) 1.0138(3) -0.0592(3) 0.1405(14) Uani 1 1 d . . .
F2 F 0.8135(4) 1.0851(3) -0.1992(3) 0.1591(18) Uani 1 1 d . . .
F3 F 0.8186(6) 1.1030(4) -0.0679(6) 0.268(4) Uani 1 1 d . . .
F4 F 1.3035(3) 0.1387(4) 0.1937(3) 0.1406(15) Uani 1 1 d . . .
F5 F 1.2883(3) 0.2133(3) 0.2990(4) 0.1320(13) Uani 1 1 d . . .
F6 F 1.2547(3) 0.0362(3) 0.3560(3) 0.1302(13) Uani 1 1 d . . .
F7 F 1.1387(4) 0.1425(2) 0.5370(3) 0.1218(13) Uani 1 1 d . . .
F8 F 1.2289(3) 0.2733(3) 0.5351(3) 0.1203(11) Uani 1 1 d . . .
F9 F 1.0636(3) 0.2172(3) 0.6510(2) 0.1184(11) Uani 1 1 d . . .
F10 F 0.4720(4) -0.0474(3) 0.6174(3) 0.1340(14) Uani 1 1 d . . .
F11 F 0.2919(3) -0.0006(2) 0.7044(3) 0.1187(11) Uani 1 1 d . . .
F12 F 0.4255(3) -0.1015(2) 0.7801(2) 0.1015(9) Uani 1 1 d . . .
N1 N 0.9061(2) 0.7076(2) 0.01185(17) 0.0402(5) Uani 1 1 d . . .
N2 N 0.9478(2) 0.32658(19) 0.23081(17) 0.0386(5) Uani 1 1 d . . .
N3 N 0.8564(2) 0.3979(2) 0.43492(18) 0.0406(5) Uani 1 1 d . . .
N4 N 0.5555(2) 0.2786(2) 0.56584(18) 0.0398(5) Uani 1 1 d . . .
N5 N 0.4674(3) 0.5724(3) 0.0991(3) 0.0708(9) Uani 1 1 d . . .
O1 O 0.6608(2) 0.6004(2) 0.08889(19) 0.0552(5) Uani 1 1 d . . .
C1 C 1.0318(3) 0.7098(2) -0.0210(2) 0.0385(6) Uani 1 1 d . . .
C2 C 1.0876(3) 0.8170(3) -0.0833(3) 0.0534(8) Uani 1 1 d . . .
H2 H 1.1745 0.8177 -0.1071 0.064 Uiso 1 1 calc R . .
C3 C 1.0134(4) 0.9207(3) -0.1090(3) 0.0633(9) Uani 1 1 d . . .
H3 H 1.0493 0.9927 -0.1501 0.076 Uiso 1 1 calc R . .
C4 C 0.8842(4) 0.9178(3) -0.0733(3) 0.0577(8) Uani 1 1 d . . .
C5 C 0.8346(3) 0.8099(3) -0.0142(2) 0.0500(7) Uani 1 1 d . . .
H5 H 0.7479 0.8077 0.0088 0.060 Uiso 1 1 calc R . .
C6 C 0.8019(5) 1.0295(4) -0.0989(4) 0.0907(15) Uani 1 1 d . . .
C7 C 0.8555(3) 0.2543(2) 0.2973(2) 0.0375(6) Uani 1 1 d . . .
C8 C 0.8845(3) 0.1381(2) 0.3635(2) 0.0492(7) Uani 1 1 d . . .
H8 H 0.8209 0.0881 0.4096 0.059 Uiso 1 1 calc R . .
C9 C 1.0073(3) 0.0989(3) 0.3595(3) 0.0553(8) Uani 1 1 d . . .
H9 H 1.0279 0.0214 0.4018 0.066 Uiso 1 1 calc R . .
C10 C 1.1007(3) 0.1756(3) 0.2921(2) 0.0485(7) Uani 1 1 d . . .
C11 C 1.0662(3) 0.2881(3) 0.2294(2) 0.0439(6) Uani 1 1 d . . .
H11 H 1.1285 0.3397 0.1840 0.053 Uiso 1 1 calc R . .
C12 C 1.2358(4) 0.1397(4) 0.2842(3) 0.0703(10) Uani 1 1 d . . .
C13 C 0.9073(2) 0.4958(2) 0.3552(2) 0.0363(5) Uani 1 1 d . . .
C14 C 1.0297(3) 0.5178(3) 0.3363(2) 0.0461(7) Uani 1 1 d . . .
H14 H 1.0636 0.5861 0.2813 0.055 Uiso 1 1 calc R . .
C15 C 1.0999(3) 0.4371(3) 0.4000(3) 0.0508(7) Uani 1 1 d . . .
H15 H 1.1816 0.4508 0.3888 0.061 Uiso 1 1 calc R . .
C16 C 1.0477(3) 0.3355(3) 0.4808(2) 0.0464(7) Uani 1 1 d . . .
C17 C 0.9257(3) 0.3199(3) 0.4955(2) 0.0458(7) Uani 1 1 d . . .
H17 H 0.8901 0.2521 0.5501 0.055 Uiso 1 1 calc R . .
C18 C 1.1209(4) 0.2431(3) 0.5490(3) 0.0617(9) Uani 1 1 d . . .
C19 C 0.5282(3) 0.3127(2) 0.6469(2) 0.0402(6) Uani 1 1 d . . .
C20 C 0.4680(3) 0.2381(3) 0.7488(2) 0.0576(8) Uani 1 1 d . . .
H20 H 0.4525 0.2598 0.8056 0.069 Uiso 1 1 calc R . .
C21 C 0.4318(3) 0.1316(3) 0.7645(3) 0.0605(9) Uani 1 1 d . . .
H21 H 0.3909 0.0813 0.8321 0.073 Uiso 1 1 calc R . .
C22 C 0.4562(3) 0.1003(3) 0.6802(2) 0.0477(7) Uani 1 1 d . . .
C23 C 0.5198(3) 0.1756(3) 0.5818(2) 0.0453(6) Uani 1 1 d . . .
H23 H 0.5386 0.1540 0.5245 0.054 Uiso 1 1 calc R . .
C24 C 0.4117(4) -0.0104(3) 0.6940(3) 0.0625(9) Uani 1 1 d . . .
C25 C 0.5761(3) 0.5387(3) 0.1170(3) 0.0555(8) Uani 1 1 d . . .
H25 H 0.5905 0.4582 0.1558 0.067 Uiso 1 1 calc R . .
C26 C 0.4361(7) 0.6954(6) 0.0419(8) 0.172(4) Uani 1 1 d . . .
H26A H 0.3766 0.7289 0.0898 0.258 Uiso 1 1 calc R . .
H26B H 0.4001 0.7021 -0.0108 0.258 Uiso 1 1 calc R . .
H26C H 0.5105 0.7374 0.0083 0.258 Uiso 1 1 calc R . .
C27 C 0.3721(5) 0.4880(7) 0.1456(4) 0.137(3) Uani 1 1 d . . .
H27A H 0.3485 0.4839 0.0905 0.205 Uiso 1 1 calc R . .
H27B H 0.2999 0.5137 0.1919 0.205 Uiso 1 1 calc R . .
H27C H 0.4053 0.4110 0.1850 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'
Cd Cd -0.8075 1.2024 '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'
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
N2 Cd1 N1 142.05(8) . . ?
N2 Cd1 O1 140.59(8) . . ?
N1 Cd1 O1 77.09(8) . . ?
N2 Cd1 S1 92.57(6) . 2_765 ?
N1 Cd1 S1 98.21(6) . 2_765 ?
O1 Cd1 S1 82.93(6) . 2_765 ?
N2 Cd1 S3 89.87(6) . . ?
N1 Cd1 S3 83.24(6) . . ?
O1 Cd1 S3 91.60(6) . . ?
S1 Cd1 S3 173.85(2) 2_765 . ?
N2 Cd1 S1 85.60(6) . . ?
N1 Cd1 S1 58.61(6) . . ?
O1 Cd1 S1 133.10(6) . . ?
S1 Cd1 S1 88.52(2) 2_765 . ?
S3 Cd1 S1 97.29(2) . . ?
N2 Cd1 S2 57.35(6) . . ?
N1 Cd1 S2 157.21(6) . . ?
O1 Cd1 S2 83.51(6) . . ?
S1 Cd1 S2 91.07(2) 2_765 . ?
S3 Cd1 S2 85.49(2) . . ?
S1 Cd1 S2 142.90(2) . . ?
N4 Cd2 N3 96.58(8) . . ?
N4 Cd2 S4 94.77(6) . 2_666 ?
N3 Cd2 S4 159.47(6) . 2_666 ?
N4 Cd2 S3 156.98(6) . . ?
N3 Cd2 S3 61.78(5) . . ?
S4 Cd2 S3 103.78(3) 2_666 . ?
N4 Cd2 S2 94.06(6) . . ?
N3 Cd2 S2 93.91(6) . . ?
S4 Cd2 S2 102.30(2) 2_666 . ?
S3 Cd2 S2 95.15(3) . . ?
N4 Cd2 S4 59.04(6) . . ?
N3 Cd2 S4 82.47(5) . . ?
S4 Cd2 S4 88.82(2) 2_666 . ?
S3 Cd2 S4 107.24(2) . . ?
S2 Cd2 S4 151.94(2) . . ?
C1 S1 Cd1 102.21(9) . 2_765 ?
C1 S1 Cd1 78.06(9) . . ?
Cd1 S1 Cd1 91.48(2) 2_765 . ?
C7 S2 Cd2 100.75(9) . . ?
C7 S2 Cd1 76.37(9) . . ?
Cd2 S2 Cd1 86.07(2) . . ?
C13 S3 Cd2 83.56(9) . . ?
C13 S3 Cd1 101.59(9) . . ?
Cd2 S3 Cd1 91.87(2) . . ?
C19 S4 Cd2 95.52(9) . 2_666 ?
C19 S4 Cd2 76.49(10) . . ?
Cd2 S4 Cd2 91.18(2) 2_666 . ?
C5 N1 C1 119.2(3) . . ?
C5 N1 Cd1 133.2(2) . . ?
C1 N1 Cd1 107.22(17) . . ?
C11 N2 C7 119.8(2) . . ?
C11 N2 Cd1 130.97(19) . . ?
C7 N2 Cd1 109.15(17) . . ?
C17 N3 C13 119.1(2) . . ?
C17 N3 Cd2 141.98(19) . . ?
C13 N3 Cd2 98.97(17) . . ?
C23 N4 C19 120.2(2) . . ?
C23 N4 Cd2 131.52(19) . . ?
C19 N4 Cd2 107.94(17) . . ?
C25 N5 C26 120.1(4) . . ?
C25 N5 C27 120.4(4) . . ?
C26 N5 C27 119.3(4) . . ?
C25 O1 Cd1 119.6(2) . . ?
N1 C1 C2 120.7(3) . . ?
N1 C1 S1 116.0(2) . . ?
C2 C1 S1 123.3(2) . . ?
C3 C2 C1 119.4(3) . . ?
C2 C3 C4 119.5(3) . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 C6 121.0(4) . . ?
C3 C4 C6 120.3(4) . . ?
N1 C5 C4 122.6(3) . . ?
F3 C6 F2 106.7(5) . . ?
F3 C6 F1 106.0(5) . . ?
F2 C6 F1 101.8(5) . . ?
F3 C6 C4 113.8(5) . . ?
F2 C6 C4 113.6(4) . . ?
F1 C6 C4 113.9(4) . . ?
N2 C7 C8 120.1(3) . . ?
N2 C7 S2 117.10(19) . . ?
C8 C7 S2 122.7(2) . . ?
C9 C8 C7 119.4(3) . . ?
C8 C9 C10 119.6(3) . . ?
C11 C10 C9 118.2(3) . . ?
C11 C10 C12 119.1(3) . . ?
C9 C10 C12 122.6(3) . . ?
N2 C11 C10 122.9(3) . . ?
F4 C12 F6 108.0(4) . . ?
F4 C12 F5 104.5(4) . . ?
F6 C12 F5 104.3(4) . . ?
F4 C12 C10 114.0(3) . . ?
F6 C12 C10 113.0(4) . . ?
F5 C12 C10 112.3(3) . . ?
N3 C13 C14 121.2(3) . . ?
N3 C13 S3 115.7(2) . . ?
C14 C13 S3 123.1(2) . . ?
C15 C14 C13 119.2(3) . . ?
C14 C15 C16 119.4(3) . . ?
C17 C16 C15 118.3(3) . . ?
C17 C16 C18 120.0(3) . . ?
C15 C16 C18 121.7(3) . . ?
N3 C17 C16 122.8(3) . . ?
F8 C18 F7 107.9(3) . . ?
F8 C18 F9 103.9(3) . . ?
F7 C18 F9 105.3(4) . . ?
F8 C18 C16 114.2(3) . . ?
F7 C18 C16 112.2(3) . . ?
F9 C18 C16 112.7(3) . . ?
N4 C19 C20 120.1(3) . . ?
N4 C19 S4 116.5(2) . . ?
C20 C19 S4 123.4(2) . . ?
C21 C20 C19 119.2(3) . . ?
C22 C21 C20 119.8(3) . . ?
C21 C22 C23 118.5(3) . . ?
C21 C22 C24 120.9(3) . . ?
C23 C22 C24 120.6(3) . . ?
N4 C23 C22 122.1(3) . . ?
F11 C24 F10 108.0(4) . . ?
F11 C24 F12 104.2(3) . . ?
F10 C24 F12 104.4(3) . . ?
F11 C24 C22 112.8(3) . . ?
F10 C24 C22 113.6(3) . . ?
F12 C24 C22 113.0(3) . . ?
O1 C25 N5 127.4(4) . . ?
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
Cd1 N2 2.371(2) . ?
Cd1 N1 2.378(2) . ?
Cd1 O1 2.444(2) . ?
Cd1 S1 2.6627(8) 2_765 ?
Cd1 S3 2.7284(8) . ?
Cd1 S1 2.9041(8) . ?
Cd1 S2 2.9975(8) . ?
Cd2 N4 2.331(2) . ?
Cd2 N3 2.473(2) . ?
Cd2 S4 2.6170(8) 2_666 ?
Cd2 S3 2.6350(8) . ?
Cd2 S2 2.6370(8) . ?
Cd2 S4 2.9150(9) . ?
S1 C1 1.739(3) . ?
S1 Cd1 2.6627(8) 2_765 ?
S2 C7 1.731(3) . ?
S3 C13 1.747(3) . ?
S4 C19 1.745(3) . ?
S4 Cd2 2.6170(8) 2_666 ?
F1 C6 1.322(6) . ?
F2 C6 1.300(6) . ?
F3 C6 1.255(6) . ?
F4 C12 1.284(5) . ?
F5 C12 1.324(5) . ?
F6 C12 1.303(5) . ?
F7 C18 1.306(4) . ?
F8 C18 1.291(5) . ?
F9 C18 1.326(5) . ?
F10 C24 1.307(5) . ?
F11 C24 1.305(4) . ?
F12 C24 1.320(4) . ?
N1 C5 1.338(4) . ?
N1 C1 1.347(4) . ?
N2 C11 1.329(4) . ?
N2 C7 1.348(4) . ?
N3 C17 1.334(4) . ?
N3 C13 1.345(3) . ?
N4 C23 1.334(4) . ?
N4 C19 1.343(4) . ?
N5 C25 1.301(4) . ?
N5 C26 1.434(7) . ?
N5 C27 1.457(6) . ?
O1 C25 1.214(4) . ?
C1 C2 1.396(4) . ?
C2 C3 1.365(5) . ?
C3 C4 1.384(5) . ?
C4 C5 1.370(5) . ?
C4 C6 1.482(5) . ?
C7 C8 1.402(4) . ?
C8 C9 1.370(5) . ?
C9 C10 1.388(5) . ?
C10 C11 1.371(4) . ?
C10 C12 1.487(5) . ?
C13 C14 1.391(4) . ?
C14 C15 1.377(4) . ?
C15 C16 1.384(5) . ?
C16 C17 1.377(4) . ?
C16 C18 1.486(4) . ?
C19 C20 1.392(4) . ?
C20 C21 1.380(5) . ?
C21 C22 1.371(5) . ?
C22 C23 1.376(4) . ?
C22 C24 1.486(5) . ?
