#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/36/4343626.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_4343626
loop_
_publ_author_name
'Silva, Rafaela A. L.'
'Santos, Isabel C.'
'Wright, Jonathan'
'Coutinho, Joana T.'
'Pereira, Laura C. J.'
'Lopes, Elsa B.'
'Rabaça, Sandra'
'Vidal-Gancedo, José'
'Rovira, Concepció'
'Almeida, Manuel'
'Belo, Dulce'
_publ_section_title
;
 Dithiophene-TTF Salts; New Ladder Structures and Spin-Ladder Behavior.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7000
_journal_page_last               7006
_journal_paper_doi               10.1021/acs.inorgchem.5b01013
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C28 H8 Co N4 S16'
_chemical_formula_weight         972.27
_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                106.831(7)
_cell_angle_beta                 92.574(4)
_cell_angle_gamma                96.508(6)
_cell_formula_units_Z            1
_cell_length_a                   3.7551(5)
_cell_length_b                   15.204(4)
_cell_length_c                   15.711(3)
_cell_measurement_temperature    120(2)
_cell_volume                     850.2(3)
_computing_cell_refinement       'Bruker SAINT, (Bruker, 2004)'
_computing_data_reduction        'Bruker SAINT, (Bruker, 2004)'
_computing_molecular_graphics    ORTEP3(Farrugia,1997)
_computing_publication_material  'WinGX (Farrugia, 2013)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.881
_diffrn_measured_fraction_theta_max 0.881
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.29520
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5905
_diffrn_reflns_theta_full        10.63
_diffrn_reflns_theta_max         10.63
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.9846
_exptl_absorpt_correction_T_min  0.8602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS - Sheldrick 2004'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             487
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3065
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0829
_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)+(0.0000P)²+1.2230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1921
_refine_ls_wR_factor_ref         0.1929
_reflns_number_gt                2940
_reflns_number_total             3065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01013_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 4343624--4343626.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4343626
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
Co1 Co 0.0940(5) 0.00614(13) 0.51558(12) 0.0121(5) Uani 0.50 1 d P . .
S2 S 0.0866(5) 0.14424(12) 0.50114(11) 0.0150(4) Uani 1 1 d . . .
S3 S 0.3964(5) 0.18996(11) 0.83697(11) 0.0146(4) Uani 1 1 d . . .
S4 S 0.5079(5) 0.37412(12) 0.97598(11) 0.0158(4) Uani 1 1 d . C .
S6 S 0.7606(5) 0.28802(12) 0.69708(11) 0.0153(4) Uani 1 1 d . . .
S7 S 0.8709(5) 0.46912(11) 0.84109(12) 0.0154(4) Uani 1 1 d . B .
N1 N -0.5926(19) -0.0395(5) 0.8074(5) 0.0263(15) Uani 1 1 d . . .
N2 N 0.361(3) 0.2871(6) 0.3523(8) 0.059(3) Uani 1 1 d . . .
C1 C -0.3388(19) -0.0561(5) 0.6547(4) 0.0140(13) Uani 1 1 d . . .
C2 C -0.4763(19) -0.0475(5) 0.7389(5) 0.0174(14) Uani 1 1 d . . .
C3 C 0.2510(18) 0.1373(5) 0.3998(5) 0.0138(13) Uani 1 1 d . . .
C4 C 0.309(2) 0.2208(5) 0.3746(6) 0.0258(18) Uani 1 1 d . . .
C5 C 0.5571(18) 0.3094(5) 0.8669(4) 0.0128(13) Uani 1 1 d . . .
C6 C 0.3325(18) 0.2777(5) 1.0066(5) 0.0154(14) Uani 1 1 d . . .
C7 C 0.2785(19) 0.1936(5) 0.9436(5) 0.0162(14) Uani 1 1 d . C .
C9 C 0.072(3) 0.1633(7) 1.0725(7) 0.037(2) Uani 1 1 d . . .
H9 H -0.0215 0.1290 1.1102 0.044 Uiso 1 1 calc R A 1
C10 C 0.7103(17) 0.3508(5) 0.8075(5) 0.0125(13) Uani 1 1 d . . .
C11 C 0.9961(19) 0.4684(5) 0.7356(5) 0.0165(14) Uani 1 1 d . . .
C12 C 0.9445(19) 0.3866(5) 0.6698(5) 0.0161(14) Uani 1 1 d . B .
S8 S 1.1875(16) 0.5662(6) 0.7123(5) 0.0155(15) Uani 0.433(13) 1 d P B 1
C13 C 1.071(7) 0.4063(18) 0.5932(18) 0.017(7) Uani 0.433(13) 1 d PU B 1
H13 H 1.0662 0.3604 0.5372 0.020 Uiso 0.433(13) 1 calc PR B 1
S8A S 1.0747(11) 0.3867(4) 0.5652(4) 0.0191(12) Uani 0.567(13) 1 d P B 2
C13A C 1.155(7) 0.5383(18) 0.6991(17) 0.029(8) Uani 0.567(13) 1 d PU B 2
H13A H 1.2177 0.6016 0.7327 0.035 Uiso 0.567(13) 1 calc PR B 2
C14 C 1.209(2) 0.5026(6) 0.6080(5) 0.0231(16) Uani 1 1 d . . .
H14 H 1.3010 0.5268 0.5628 0.028 Uiso 1 1 calc R B 1
S5 S 0.2103(12) 0.2779(4) 1.1101(4) 0.0222(11) Uani 0.706(13) 1 d P C 1
C8 C 0.105(6) 0.1206(14) 0.9789(13) 0.025(5) Uani 0.706(13) 1 d PU C 1
H8 H 0.0302 0.0576 0.9462 0.030 Uiso 0.706(13) 1 calc PR C 1
S5A S 0.113(3) 0.1009(8) 0.9797(7) 0.020(3) Uani 0.294(13) 1 d PU C 2
C8A C 0.22(2) 0.268(5) 1.091(5) 0.05(3) Uani 0.294(13) 1 d PU C 2
H8A H 0.2424 0.3154 1.1458 0.055 Uiso 0.294(13) 1 calc PR C 2
S1 S 0.359(7) -0.0393(4) 0.3920(10) 0.015(3) Uani 0.52(5) 1 d P . 1
S1A S 0.215(7) -0.0455(4) 0.3677(13) 0.016(3) Uani 0.48(5) 1 d P . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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'
Co Co 0.3050 0.6296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 '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
Co1 Co1 S2 84.0(3) 2_556 .
Co1 Co1 S1A 88.4(9) 2_556 2_556
S2 Co1 S1A 89.2(2) . 2_556
Co1 Co1 S1 86.8(8) 2_556 .
S2 Co1 S1 91.61(19) . .
S1A Co1 S1 175.01(18) 2_556 .
Co1 Co1 S2 74.9(3) 2_556 2_556
S2 Co1 S2 158.93(9) . 2_556
S1A Co1 S2 90.2(2) 2_556 2_556
S1 Co1 S2 87.3(2) . 2_556
Co1 Co1 S1 72.5(7) 2_556 2_556
S2 Co1 S1 86.35(17) . 2_556
S1A Co1 S1 15.96(19) 2_556 2_556
S1 Co1 S1 159.29(12) . 2_556
S2 Co1 S1 87.32(19) 2_556 2_556
Co1 Co1 S1A 71.0(8) 2_556 .
S2 Co1 S1A 88.7(2) . .
S1A Co1 S1A 159.45(14) 2_556 .
S1 Co1 S1A 15.80(12) . .
S2 Co1 S1A 84.56(18) 2_556 .
S1 Co1 S1A 143.52(15) 2_556 .
Co1 Co1 S1 178.8(3) 2_556 2_656
S2 Co1 S1 97.12(14) . 2_656
S1A Co1 S1 91.1(8) 2_556 2_656
S1 Co1 S1 93.7(7) . 2_656
S2 Co1 S1 103.96(14) 2_556 2_656
S1 Co1 S1 107.0(6) 2_556 2_656
S1A Co1 S1 109.4(7) . 2_656
C3 S2 Co1 104.6(2) . .
C3 S2 Co1 100.6(2) . 2_556
Co1 S2 Co1 21.07(9) . 2_556
C7 S3 C5 94.1(3) . .
C6 S4 C5 93.6(3) . .
C10 S6 C12 93.3(3) . .
C11 S7 C10 93.6(3) . .
C3 C1 C2 123.7(7) 2_556 .
C3 C1 S1A 120.0(6) 2_556 2_556
C2 C1 S1A 115.4(6) . 2_556
C3 C1 S1 117.6(5) 2_556 2_556
C2 C1 S1 117.7(5) . 2_556
S1A C1 S1 20.4(3) 2_556 2_556
N1 C2 C1 178.8(8) . .
C1 C3 C4 120.2(7) 2_556 .
C1 C3 S2 122.0(5) 2_556 .
C4 C3 S2 117.8(5) . .
N2 C4 C3 178.0(9) . .
C10 C5 S4 120.9(5) . .
C10 C5 S3 122.5(5) . .
S4 C5 S3 116.6(4) . .
C7 C6 C8A 110(3) . .
C7 C6 S5 115.2(6) . .
C8A C6 S5 6(3) . .
C7 C6 S4 118.7(5) . .
C8A C6 S4 132(3) . .
S5 C6 S4 126.0(5) . .
C6 C7 C8 111.8(10) . .
C6 C7 S5A 116.0(6) . .
C8 C7 S5A 6.5(11) . .
C6 C7 S3 116.9(5) . .
C8 C7 S3 131.2(9) . .
S5A C7 S3 127.1(6) . .
C8 C9 S5A 11.6(9) . .
C8 C9 C8A 105(3) . .
S5A C9 C8A 115(3) . .
C8 C9 S5 115.3(10) . .
S5A C9 S5 125.5(7) . .
C8A C9 S5 10(3) . .
C8 C9 H9 122.3 . .
S5A C9 H9 111.9 . .
C8A C9 H9 132.5 . .
S5 C9 H9 122.3 . .
C5 C10 S7 120.6(5) . .
C5 C10 S6 122.2(5) . .
S7 C10 S6 117.2(4) . .
C12 C11 C13A 108.1(12) . .
C12 C11 S8 119.1(6) . .
C13A C11 S8 11.0(10) . .
C12 C11 S7 118.1(5) . .
C13A C11 S7 133.8(11) . .
S8 C11 S7 122.8(5) . .
C11 C12 C13 105.8(12) . .
C11 C12 S8A 117.6(6) . .
C13 C12 S8A 11.8(11) . .
C11 C12 S6 117.6(5) . .
C13 C12 S6 136.5(12) . .
S8A C12 S6 124.8(5) . .
C14 S8 C11 88.8(6) . .
C12 C13 C14 113.8(19) . .
C12 C13 H13 123.1 . .
C14 C13 H13 123.1 . .
C14 S8A C12 88.2(5) . .
C14 C13A C11 112.4(18) . .
C14 C13A H13A 123.8 . .
C11 C13A H13A 123.8 . .
C13A C14 C13 99.9(14) . .
C13A C14 S8 12.6(10) . .
C13 C14 S8 112.5(12) . .
C13A C14 S8A 113.7(12) . .
C13 C14 S8A 13.8(10) . .
S8 C14 S8A 126.3(5) . .
C13A C14 H14 136.4 . .
C13 C14 H14 123.8 . .
S8 C14 H14 123.8 . .
S8A C14 H14 110.0 . .
C9 S5 C6 90.5(5) . .
C9 C8 C7 107.0(13) . .
C9 C8 H8 126.5 . .
C7 C8 H8 126.5 . .
C9 S5A C7 92.4(7) . .
C6 C8A C9 106(4) . .
C6 C8A H8A 126.8 . .
C9 C8A H8A 126.8 . .
C1 S1 Co1 102.7(4) 2_556 .
C1 S1 Co1 96.5(7) 2_556 2_556
Co1 S1 Co1 20.71(12) . 2_556
C1 S1 Co1 106.9(8) 2_556 2_656
Co1 S1 Co1 86.3(7) . 2_656
Co1 S1 Co1 107.0(6) 2_556 2_656
C1 S1A Co1 104.1(3) 2_556 2_556
C1 S1A Co1 101.6(5) 2_556 .
Co1 S1A Co1 20.55(14) 2_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 Co1 0.812(4) 2_556
Co1 S2 2.179(3) .
Co1 S1A 2.186(5) 2_556
Co1 S1 2.189(5) .
Co1 S2 2.245(3) 2_556
Co1 S1 2.292(11) 2_556
Co1 S1A 2.311(12) .
Co1 S1 2.38(3) 2_656
S2 C3 1.712(7) .
S2 Co1 2.245(3) 2_556
S3 C7 1.739(7) .
S3 C5 1.765(7) .
S4 C6 1.741(7) .
S4 C5 1.742(7) .
S6 C10 1.751(7) .
S6 C12 1.752(7) .
S7 C11 1.740(7) .
S7 C10 1.748(7) .
N1 C2 1.158(10) .
N2 C4 1.160(11) .
C1 C3 1.368(10) 2_556
C1 C2 1.418(10) .
C1 S1A 1.701(8) 2_556
C1 S1 1.812(12) 2_556
C3 C1 1.368(10) 2_556
C3 C4 1.433(10) .
C5 C10 1.380(10) .
C6 C7 1.359(10) .
C6 C8A 1.44(7) .
C6 S5 1.708(9) .
C7 C8 1.48(2) .
C7 S5A 1.728(14) .
C9 C8 1.44(2) .
C9 S5A 1.517(15) .
C9 C8A 1.57(8) .
C9 S5 1.682(12) .
C9 H9 0.9500 .
C11 C12 1.354(10) .
C11 C13A 1.43(3) .
C11 S8 1.721(10) .
C12 C13 1.41(3) .
C12 S8A 1.735(9) .
S8 C14 1.655(11) .
C13 C14 1.44(3) .
C13 H13 0.9500 .
S8A C14 1.702(10) .
C13A C14 1.41(3) .
C13A H13A 0.9500 .
C14 H14 0.9500 .
C8 H8 0.9500 .
C8A H8A 0.9500 .
S1 C1 1.812(12) 2_556
S1 Co1 2.292(11) 2_556
S1 Co1 2.38(3) 2_656
S1A C1 1.701(8) 2_556
S1A Co1 2.186(6) 2_556
