#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:20:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180073 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/19/7051968.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_7051968
loop_
_publ_author_name
'Benhaoua, Chahrazed'
'Mazari, Miloud'
'Mercier, Nicolas'
'Le Derf, Franck'
'Sallé, Marc'
_publ_section_title
;
 Electrochemical M2+ recognition by an amidopyridyl-tetrathiafulvalene
 derivative
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              913
_journal_paper_doi               10.1039/b802726a
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C26 H27 Cd Cl2 N5 O10 S8'
_chemical_formula_weight         1009.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2008-04-14T14:52:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.64(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.590(6)
_cell_length_b                   13.4517(8)
_cell_length_c                   14.5430(10)
_cell_measurement_temperature    293(2)
_cell_volume                     3914.4(12)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'DIAMOND 2.1e (Crystal Impact gbr2001)'
_computing_publication_material  'WinGX publication routines (Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Direct methods(Sir92,Altomare,1993)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9792
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_T_max  0.7892
_exptl_absorpt_correction_T_min  0.7272
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.806
_refine_diff_density_min         -1.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         9423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0784P)²+3.6850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                6287
_reflns_number_total             9423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802726a.txt
_cod_data_source_block           fl2531
_cod_database_code               7051968
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
C1 C 0.6000(3) 0.5706(4) 0.5498(4) 0.0669(12) Uani 1 d . . .
C2 C 0.5831(3) 0.5020(4) 0.6053(4) 0.0727(13) Uani 1 d . . .
C3 C 0.5328(4) 0.4085(8) 0.7264(6) 0.121(3) Uani 1 d . . .
C4 C 0.5511(4) 0.3367(6) 0.6735(6) 0.112(3) Uani 1 d . . .
C5 C 0.5517(5) 0.3804(7) 0.9086(6) 0.159(4) Uani 1 d . . .
H5A H 0.5348 0.3707 0.9641 0.239 Uiso 1 calc R . .
H5B H 0.5786 0.4395 0.9159 0.239 Uiso 1 calc R . .
H5C H 0.5785 0.3242 0.9002 0.239 Uiso 1 calc R . .
C6 C 0.6111(7) 0.1670(9) 0.7240(10) 0.227(7) Uani 1 d . . .
H6A H 0.6095 0.0961 0.7307 0.341 Uiso 1 calc R . .
H6B H 0.629 0.1966 0.7848 0.341 Uiso 1 calc R . .
H6C H 0.6392 0.1834 0.682 0.341 Uiso 1 calc R . .
C7 C 0.6313(2) 0.7355(3) 0.4776(3) 0.0595(10) Uani 1 d . . .
C8 C 0.6481(2) 0.6627(3) 0.4247(3) 0.0587(10) Uani 1 d . . .
C9 C 0.6680(2) 0.9189(3) 0.5652(3) 0.0568(10) Uani 1 d . . .
H09A H 0.6538 0.9878 0.5636 0.068 Uiso 1 calc R . .
H09B H 0.651 0.8852 0.6138 0.068 Uiso 1 calc R . .
C10 C 0.7427(2) 0.9145(3) 0.5903(3) 0.0487(9) Uani 1 d . . .
C11 C 0.8460(2) 1.0078(3) 0.6032(3) 0.0598(11) Uani 1 d . . .
H11A H 0.8634 0.9682 0.6594 0.072 Uiso 1 calc R . .
H11B H 0.8565 1.0768 0.6196 0.072 Uiso 1 calc R . .
C12 C 0.8806(2) 0.9778(3) 0.5281(3) 0.0519(9) Uani 1 d . . .
C13 C 0.8988(2) 1.0476(4) 0.4690(4) 0.0653(12) Uani 1 d . . .
H13 H 0.8899 1.1146 0.4756 0.078 Uiso 1 calc R . .
C14 C 0.9300(3) 1.0167(4) 0.4002(4) 0.0716(13) Uani 1 d . . .
H14 H 0.9427 1.0629 0.3601 0.086 Uiso 1 calc R . .
C15 C 0.9424(2) 0.9179(4) 0.3911(3) 0.0660(12) Uani 1 d . . .
H15 H 0.9632 0.8957 0.3447 0.079 Uiso 1 calc R . .
C16 C 0.9234(2) 0.8518(4) 0.4522(3) 0.0585(10) Uani 1 d . . .
H16 H 0.9318 0.7845 0.446 0.07 Uiso 1 calc R . .
C17 C 0.7484(3) 0.5919(3) 0.3447(3) 0.0610(11) Uani 1 d . . .
H17A H 0.7282 0.5263 0.3383 0.073 Uiso 1 calc R . .
H17B H 0.7726 0.5991 0.2954 0.073 Uiso 1 calc R . .
C18 C 0.7969(2) 0.5986(3) 0.4389(3) 0.0499(9) Uani 1 d . . .
C19 C 0.8586(2) 0.5058(3) 0.5767(3) 0.0585(11) Uani 1 d . . .
H19A H 0.8957 0.551 0.5795 0.07 Uiso 1 calc R . .
H19B H 0.8762 0.4387 0.5856 0.07 Uiso 1 calc R . .
C20 C 0.8242(2) 0.5306(3) 0.6542(3) 0.0518(9) Uani 1 d . . .
C21 C 0.7891(3) 0.4589(4) 0.6906(4) 0.0748(14) Uani 1 d . . .
H21 H 0.7883 0.3936 0.6695 0.09 Uiso 1 calc R . .
C22 C 0.7552(3) 0.4848(4) 0.7586(4) 0.0841(16) Uani 1 d . . .
H22 H 0.7307 0.4377 0.783 0.101 Uiso 1 calc R . .
C23 C 0.7585(3) 0.5807(4) 0.7889(3) 0.0716(13) Uani 1 d . . .
H23 H 0.7364 0.6001 0.8349 0.086 Uiso 1 calc R . .
C24 C 0.7942(2) 0.6479(3) 0.7515(3) 0.0601(11) Uani 1 d . . .
H24 H 0.7967 0.7129 0.774 0.072 Uiso 1 calc R . .
C25 C 1.0289(3) 0.6806(4) 0.6352(5) 0.0847(17) Uani 1 d . . .
C26 C 1.0993(4) 0.6587(9) 0.6461(11) 0.218(7) Uani 1 d . . .
H26A H 1.1254 0.6996 0.6953 0.327 Uiso 1 calc R . .
H26B H 1.1118 0.6721 0.5877 0.327 Uiso 1 calc R . .
H26C H 1.1074 0.5899 0.6625 0.327 Uiso 1 calc R . .
N1 N 0.77400(19) 0.9964(2) 0.5761(3) 0.0575(9) Uani 1 d . . .
H1 H 0.7505 1.0459 0.5493 0.069 Uiso 1 calc R . .
N2 N 0.89332(18) 0.8804(2) 0.5201(2) 0.0521(8) Uani 1 d . . .
N3 N 0.8119(2) 0.5137(2) 0.4843(2) 0.0568(9) Uani 1 d . . .
H3 H 0.7932 0.4602 0.4581 0.068 Uiso 1 calc R . .
N4 N 0.82611(18) 0.6252(2) 0.6838(2) 0.0500(8) Uani 1 d . . .
N5 N 0.9765(2) 0.6979(3) 0.6300(3) 0.0728(11) Uani 1 d . . .
O1 O 0.77103(14) 0.8372(2) 0.6236(2) 0.0530(7) Uani 1 d . . .
O2 O 0.82163(17) 0.6798(2) 0.4686(2) 0.0586(7) Uani 1 d . . .
O3 O 0.90986(18) 0.8230(3) 0.7713(2) 0.0734(9) Uani 1 d . . .
O4 O 0.9586(3) 0.9160(5) 0.9022(4) 0.156(3) Uani 1 d . . .
O5 O 0.9854(2) 0.9491(4) 0.7619(3) 0.1155(17) Uani 1 d . . .
O6 O 1.0206(3) 0.8070(5) 0.8458(6) 0.168(3) Uani 1 d . . .
O7 O 0.7205(3) 0.3372(3) 0.4488(4) 0.132(2) Uani 1 d . . .
O8 O 0.8146(3) 0.2565(4) 0.5309(5) 0.148(3) Uani 1 d . . .
O9 O 0.7086(6) 0.1755(11) 0.486(3) 0.198(13) Uani 0.5 d P . .
O10 O 0.7712(10) 0.2205(15) 0.3820(14) 0.169(7) Uani 0.5 d P . .
O11 O 0.7417(12) 0.1654(11) 0.4243(13) 0.156(8) Uani 0.5 d P . .
O12 O 0.7260(14) 0.2180(17) 0.557(2) 0.240(14) Uani 0.5 d P . .
S1 S 0.59128(8) 0.69865(10) 0.56664(12) 0.0842(4) Uani 1 d . . .
S2 S 0.62978(8) 0.54084(10) 0.44912(11) 0.0786(4) Uani 1 d . . .
S3 S 0.54987(10) 0.53212(15) 0.70208(15) 0.1083(6) Uani 1 d . . .
S4 S 0.58973(10) 0.37416(11) 0.58535(14) 0.0990(5) Uani 1 d . . .
S5 S 0.48753(12) 0.3922(3) 0.8138(2) 0.1865(16) Uani 1 d . . .
S6 S 0.53525(15) 0.2097(2) 0.6804(2) 0.1793(16) Uani 1 d . . .
S7 S 0.63253(7) 0.86137(9) 0.45098(9) 0.0679(3) Uani 1 d . . .
S8 S 0.68260(7) 0.68437(10) 0.32669(8) 0.0702(3) Uani 1 d . . .
Cl1 Cl 0.96859(7) 0.87616(10) 0.81989(8) 0.0692(3) Uani 1 d . . .
Cl2 Cl 0.75128(8) 0.24702(8) 0.47319(13) 0.0810(4) Uani 1 d . . .
Cd1 Cd 0.867336(15) 0.754689(19) 0.612688(19) 0.04609(10) Uani 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 0 '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 0.006 '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'
Cl Cl 0.1484 0.1585 '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'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-8 -5 2
-8 8 9
-2 6 -14
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
C2 C1 S1 123.2(4) . . ?
C2 C1 S2 122.7(4) . . ?
S1 C1 S2 114.0(3) . . ?
C1 C2 S3 122.5(4) . . ?
C1 C2 S4 122.7(4) . . ?
S3 C2 S4 114.9(3) . . ?
C4 C3 S3 118.1(6) . . ?
C4 C3 S5 126.3(7) . . ?
S3 C3 S5 115.5(7) . . ?
C3 C4 S4 117.0(6) . . ?
C3 C4 S6 126.1(7) . . ?
S4 C4 S6 116.8(6) . . ?
C8 C7 S7 124.4(4) . . ?
C8 C7 S1 116.5(4) . . ?
S7 C7 S1 118.1(3) . . ?
C7 C8 S2 118.3(4) . . ?
C7 C8 S8 123.5(4) . . ?
S2 C8 S8 118.1(3) . . ?
C10 C9 S7 111.9(3) . . ?
O1 C10 N1 124.2(4) . . ?
O1 C10 C9 119.6(4) . . ?
N1 C10 C9 116.2(4) . . ?
N1 C11 C12 113.9(4) . . ?
N2 C12 C13 121.3(4) . . ?
N2 C12 C11 117.6(3) . . ?
C13 C12 C11 121.1(4) . . ?
C14 C13 C12 119.3(5) . . ?
C15 C14 C13 119.6(4) . . ?
C14 C15 C16 118.6(5) . . ?
N2 C16 C15 122.7(5) . . ?
C18 C17 S8 114.0(3) . . ?
O2 C18 N3 124.1(4) . . ?
O2 C18 C17 120.2(4) . . ?
N3 C18 C17 115.6(4) . . ?
N3 C19 C20 110.5(4) . . ?
N4 C20 C21 121.1(4) . . ?
N4 C20 C19 117.9(4) . . ?
C21 C20 C19 120.9(4) . . ?
C22 C21 C20 119.8(5) . . ?
C23 C22 C21 118.4(5) . . ?
C24 C23 C22 119.5(5) . . ?
N4 C24 C23 123.2(4) . . ?
N5 C25 C26 177.7(10) . . ?
C10 N1 C11 123.5(4) . . ?
C16 N2 C12 118.5(4) . . ?
C16 N2 Cd1 115.6(3) . . ?
C12 N2 Cd1 126.0(3) . . ?
C18 N3 C19 123.3(3) . . ?
C20 N4 C24 118.0(4) . . ?
C20 N4 Cd1 124.3(3) . . ?
C24 N4 Cd1 117.2(3) . . ?
C25 N5 Cd1 172.8(5) . . ?
C10 O1 Cd1 135.4(3) . . ?
C18 O2 Cd1 138.2(3) . . ?
Cl1 O3 Cd1 136.2(2) . . ?
O12 O9 O11 125.6(18) . . ?
O12 O9 Cl2 72.3(13) . . ?
O11 O9 Cl2 59.7(9) . . ?
O11 O10 Cl2 55.3(9) . . ?
O10 O11 O9 135.8(15) . . ?
O10 O11 Cl2 74.4(12) . . ?
O9 O11 Cl2 63.5(9) . . ?
O9 O12 Cl2 59.8(13) . . ?
C1 S1 C7 95.3(2) . . ?
C8 S2 C1 95.2(2) . . ?
C2 S3 C3 94.4(4) . . ?
C4 S4 C2 95.5(4) . . ?
C5 S5 C3 99.0(5) . . ?
C6 S6 C4 101.0(5) . . ?
C7 S7 C9 103.5(2) . . ?
C8 S8 C17 101.5(2) . . ?
O4 Cl1 O5 111.3(4) . . ?
O4 Cl1 O6 106.7(5) . . ?
O5 Cl1 O6 110.3(4) . . ?
O4 Cl1 O3 109.9(3) . . ?
O5 Cl1 O3 110.8(2) . . ?
O6 Cl1 O3 107.6(3) . . ?
O11 Cl2 O9 56.8(12) . . ?
O11 Cl2 O7 127.1(7) . . ?
O9 Cl2 O7 113.0(6) . . ?
O11 Cl2 O8 114.3(8) . . ?
O9 Cl2 O8 122.3(10) . . ?
O7 Cl2 O8 112.8(3) . . ?
O11 Cl2 O12 100.9(13) . . ?
O9 Cl2 O12 47.9(14) . . ?
O7 Cl2 O12 102.4(9) . . ?
O8 Cl2 O12 89.3(13) . . ?
O11 Cl2 O10 50.3(10) . . ?
O9 Cl2 O10 105.9(15) . . ?
O7 Cl2 O10 100.6(9) . . ?
O8 Cl2 O10 98.2(8) . . ?
O12 Cl2 O10 150.8(11) . . ?
N4 Cd1 N2 170.24(12) . . ?
N4 Cd1 O1 85.33(11) . . ?
N2 Cd1 O1 90.52(11) . . ?
N4 Cd1 O2 87.86(11) . . ?
N2 Cd1 O2 83.76(11) . . ?
O1 Cd1 O2 95.69(11) . . ?
N4 Cd1 N5 98.77(14) . . ?
N2 Cd1 N5 87.30(14) . . ?
O1 Cd1 N5 166.28(14) . . ?
O2 Cd1 N5 97.52(14) . . ?
N4 Cd1 O3 87.02(11) . . ?
N2 Cd1 O3 101.25(11) . . ?
O1 Cd1 O3 82.91(12) . . ?
O2 Cd1 O3 174.79(10) . . ?
N5 Cd1 O3 84.24(15) . . ?
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
C1 C2 1.327(7) . ?
C1 S1 1.755(5) . ?
C1 S2 1.761(5) . ?
C2 S3 1.751(6) . ?
C2 S4 1.754(6) . ?
C3 C4 1.343(12) . ?
C3 S3 1.752(9) . ?
C3 S5 1.758(8) . ?
C4 S4 1.735(9) . ?
C4 S6 1.746(8) . ?
C5 S5 1.678(9) . ?
C6 S6 1.645(14) . ?
C7 C8 1.340(6) . ?
C7 S7 1.739(4) . ?
C7 S1 1.762(5) . ?
C8 S2 1.737(5) . ?
C8 S8 1.760(5) . ?
C9 C10 1.496(6) . ?
C9 S7 1.822(5) . ?
C10 O1 1.234(5) . ?
C10 N1 1.318(5) . ?
C11 N1 1.450(6) . ?
C11 C12 1.493(6) . ?
C12 N2 1.346(5) . ?
C12 C13 1.383(6) . ?
C13 C14 1.375(7) . ?
C14 C15 1.365(8) . ?
C15 C16 1.376(6) . ?
C16 N2 1.340(5) . ?
C17 C18 1.496(6) . ?
C17 S8 1.812(5) . ?
C18 O2 1.239(5) . ?
C18 N3 1.318(5) . ?
C19 N3 1.461(6) . ?
C19 C20 1.502(6) . ?
C20 N4 1.342(5) . ?
C20 C21 1.384(6) . ?
C21 C22 1.383(8) . ?
C22 C23 1.360(8) . ?
C23 C24 1.357(6) . ?
C24 N4 1.342(5) . ?
C25 N5 1.090(6) . ?
C25 C26 1.451(10) . ?
N2 Cd1 2.302(3) . ?
N4 Cd1 2.288(3) . ?
N5 Cd1 2.330(5) . ?
O1 Cd1 2.311(3) . ?
O2 Cd1 2.315(3) . ?
O3 Cl1 1.439(3) . ?
O3 Cd1 2.445(3) . ?
O4 Cl1 1.371(5) . ?
O5 Cl1 1.390(4) . ?
O6 Cl1 1.401(6) . ?
O7 Cl2 1.376(4) . ?
O8 Cl2 1.380(6) . ?
O9 O12 1.16(3) . ?
O9 O11 1.26(3) . ?
O9 Cl2 1.346(13) . ?
O10 O11 1.21(2) . ?
O10 Cl2 1.520(16) . ?
O11 Cl2 1.298(10) . ?
O12 Cl2 1.483(18) . ?
