#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:25:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180338 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/07/7200742.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_7200742
loop_
_publ_author_name
'Almeida, Manuel'
'Gama, Vasco'
'Santos, Isabel C.'
'Graf, David'
'Brooks, James S.'
_publ_section_title
;
 Counterion dimerisation effects in the two-chain compound
 (Per)2[Co(mnt)2]: structure and anomalous pressure dependence of the
 electrical transport properties
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              1103
_journal_paper_doi               10.1039/b820995m
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         '2(C20 H12), C8 Co N4 S4'
_chemical_formula_sum            'C48 H24 Co N4 S4'
_chemical_formula_weight         843.88
_chemical_name_common            Per2(Co(mnt)2)
_chemical_name_systematic
;
Per2[Co(mnt)2]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.0160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.5429(4)
_cell_length_b                   4.06590(10)
_cell_length_c                   25.0320(5)
_cell_measurement_temperature    150(2)
_cell_volume                     1784.37(7)
_computing_cell_refinement       'Bruker SMART, (Bruker, 2004)'
_computing_data_collection       'Bruker SMART, (Bruker, 2004)'
_computing_data_reduction        'Bruker SAINT, (Bruker, 2004)'
_computing_molecular_graphics    ORTEP3(Farrugia,1997)
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.795
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measurement_device_type  'Bruker-AXS APEX- CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0636
_diffrn_reflns_av_sigmaI/netI    0.1026
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            12212
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.9630
_exptl_absorpt_correction_T_min  0.6583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick,2004'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.822
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0440
_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)+(0.0221P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                2278
_reflns_number_total             3576
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820995m.txt
_cod_data_source_block           p21n
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7200742
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.50064(4) 0.39190(12) 0.49137(2) 0.02124(14) Uani 0.50 1 d P . .
S1 S 0.38778(4) 0.46408(17) 0.46245(2) 0.03740(17) Uani 1 1 d . . .
S2 S 0.46970(7) 0.2630(7) 0.57121(7) 0.0274(6) Uani 0.505(5) 1 d P . 1
S3 S 0.46652(7) 0.0899(7) 0.55861(6) 0.0221(5) Uani 0.495(5) 1 d P . 2
C1 C 0.33726(14) 0.2526(6) 0.50900(9) 0.0301(5) Uani 1 1 d . . .
C2 C 0.37189(15) 0.1297(6) 0.55436(9) 0.0324(5) Uani 1 1 d . . .
C3 C 0.25698(17) 0.2072(6) 0.49868(10) 0.0375(6) Uani 1 1 d . . .
C4 C 0.33238(16) -0.0534(6) 0.59363(9) 0.0351(6) Uani 1 1 d . . .
C10 C 0.54762(12) 0.6856(4) 0.17453(8) 0.0211(4) Uani 1 1 d . . .
C11 C 0.54558(12) 0.5995(4) 0.22963(8) 0.0202(4) Uani 1 1 d . . .
C12 C 0.60234(13) 0.7217(5) 0.26468(8) 0.0247(5) Uani 1 1 d . . .
H12 H 0.6013 0.6649 0.3015 0.030 Uiso 1 1 calc R . .
C13 C 0.66032(13) 0.9237(5) 0.24744(9) 0.0267(5) Uani 1 1 d . . .
H13 H 0.6978 1.0052 0.2724 0.032 Uiso 1 1 calc R . .
C14 C 0.66357(13) 1.0061(5) 0.19428(9) 0.0269(5) Uani 1 1 d . . .
H14 H 0.7035 1.1439 0.1827 0.032 Uiso 1 1 calc R . .
C15 C 0.60811(13) 0.8878(5) 0.15667(9) 0.0236(4) Uani 1 1 d . . .
C16 C 0.61134(14) 0.9700(5) 0.10219(9) 0.0287(5) Uani 1 1 d . . .
H16 H 0.6517 1.1040 0.0903 0.034 Uiso 1 1 calc R . .
C17 C 0.55683(14) 0.8584(5) 0.06627(9) 0.0307(5) Uani 1 1 d . . .
H17 H 0.5598 0.9147 0.0296 0.037 Uiso 1 1 calc R . .
C18 C 0.49722(14) 0.6638(5) 0.08290(9) 0.0269(5) Uani 1 1 d . . .
H18 H 0.4597 0.5902 0.0574 0.032 Uiso 1 1 calc R . .
C19 C 0.49119(12) 0.5732(4) 0.13670(8) 0.0203(4) Uani 1 1 d . . .
C20 C 0.42878(13) 0.3678(5) 0.15483(8) 0.0215(4) Uani 1 1 d . . .
C21 C 0.37111(13) 0.2523(5) 0.11994(9) 0.0267(5) Uani 1 1 d . . .
H21 H 0.3724 0.3077 0.0831 0.032 Uiso 1 1 calc R . .
C22 C 0.31183(14) 0.0579(5) 0.13762(10) 0.0304(5) Uani 1 1 d . . .
H22 H 0.2725 -0.0120 0.1131 0.036 Uiso 1 1 calc R . .
C23 C 0.31006(13) -0.0328(5) 0.19027(10) 0.0284(5) Uani 1 1 d . . .
H23 H 0.2703 -0.1716 0.2017 0.034 Uiso 1 1 calc R . .
C24 C 0.36617(13) 0.0763(5) 0.22761(9) 0.0245(5) Uani 1 1 d . . .
C25 C 0.36441(13) -0.0115(5) 0.28195(9) 0.0277(5) Uani 1 1 d . . .
H25 H 0.3248 -0.1499 0.2938 0.033 Uiso 1 1 calc R . .
C26 C 0.41904(14) 0.0995(5) 0.31811(9) 0.0300(5) Uani 1 1 d . . .
H26 H 0.4163 0.0416 0.3548 0.036 Uiso 1 1 calc R . .
C27 C 0.47856(14) 0.2971(5) 0.30132(9) 0.0263(5) Uani 1 1 d . . .
H27 H 0.5164 0.3695 0.3268 0.032 Uiso 1 1 calc R . .
C28 C 0.48387(12) 0.3912(4) 0.24791(8) 0.0206(4) Uani 1 1 d . . .
C29 C 0.42702(12) 0.2801(4) 0.20978(8) 0.0198(4) Uani 1 1 d . . .
N1 N 0.19268(16) 0.1745(6) 0.49062(9) 0.0563(7) Uani 1 1 d . . .
N2 N 0.30318(16) -0.2016(6) 0.62538(9) 0.0531(7) Uani 1 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 0.0000 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
Co1 Co1 S1 89.46(7) 3_666 . ?
Co1 Co1 S2 78.39(11) 3_666 . ?
S1 Co1 S2 95.07(4) . . ?
Co1 Co1 S2 75.48(10) 3_666 3_666 ?
S1 Co1 S2 84.75(4) . 3_666 ?
S2 Co1 S2 153.87(3) . 3_666 ?
Co1 Co1 S3 98.82(10) 3_666 . ?
S1 Co1 S3 93.63(4) . . ?
S2 Co1 S3 20.50(4) . . ?
S2 Co1 S3 174.06(5) 3_666 . ?
Co1 Co1 S1 65.47(7) 3_666 3_666 ?
S1 Co1 S1 154.93(3) . 3_666 ?
S2 Co1 S1 80.47(6) . 3_666 ?
S2 Co1 S1 88.68(6) 3_666 3_666 ?
S3 Co1 S1 90.42(5) . 3_666 ?
Co1 Co1 S3 165.79(9) 3_666 3_656 ?
S1 Co1 S3 100.04(4) . 3_656 ?
S2 Co1 S3 110.93(7) . 3_656 ?
S2 Co1 S3 94.76(7) 3_666 3_656 ?
S3 Co1 S3 91.15(7) . 3_656 ?
S1 Co1 S3 104.60(4) 3_666 3_656 ?
Co1 Co1 S3 58.65(8) 3_666 3_666 ?
S1 Co1 S3 86.65(4) . 3_666 ?
S2 Co1 S3 137.01(5) . 3_666 ?
S2 Co1 S3 16.90(5) 3_666 3_666 ?
S3 Co1 S3 157.47(4) . 3_666 ?
S1 Co1 S3 80.37(4) 3_666 3_666 ?
S3 Co1 S3 111.01(6) 3_656 3_666 ?
C1 S1 Co1 101.44(9) . . ?
C1 S1 Co1 103.61(9) . 3_666 ?
Co1 S1 Co1 25.07(3) . 3_666 ?
C2 S2 Co1 97.05(11) . . ?
C2 S2 Co1 105.66(9) . 3_666 ?
Co1 S2 Co1 26.13(3) . 3_666 ?
C2 S3 Co1 101.27(10) . . ?
C2 S3 Co1 107.58(15) . 3_656 ?
Co1 S3 Co1 88.85(7) . 3_656 ?
C2 S3 Co1 97.54(12) . 3_666 ?
Co1 S3 Co1 22.53(4) . 3_666 ?
Co1 S3 Co1 111.01(6) 3_656 3_666 ?
C2 C1 C3 120.6(2) . . ?
C2 C1 S1 121.5(2) . . ?
C3 C1 S1 117.94(18) . . ?
C1 C2 C4 123.4(2) . . ?
C1 C2 S3 120.13(19) . . ?
C4 C2 S3 114.25(19) . . ?
C1 C2 S2 117.96(19) . . ?
C4 C2 S2 117.87(18) . . ?
S3 C2 S2 24.90(6) . . ?
N1 C3 C1 179.2(3) . . ?
N2 C4 C2 177.9(3) . . ?
C19 C10 C11 121.7(2) . . ?
C19 C10 C15 119.00(19) . . ?
C11 C10 C15 119.28(19) . . ?
C12 C11 C10 118.7(2) . . ?
C12 C11 C28 121.99(19) . . ?
C10 C11 C28 119.33(19) . . ?
C13 C12 C11 122.0(2) . . ?
C14 C13 C12 120.1(2) . . ?
C13 C14 C15 120.7(2) . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 C10 119.7(2) . . ?
C14 C15 C10 119.3(2) . . ?
C17 C16 C15 120.5(2) . . ?
C16 C17 C18 120.6(2) . . ?
C17 C18 C19 121.4(2) . . ?
C18 C19 C10 118.7(2) . . ?
C18 C19 C20 122.02(19) . . ?
C10 C19 C20 119.24(18) . . ?
C21 C20 C29 118.8(2) . . ?
C21 C20 C19 122.20(19) . . ?
C29 C20 C19 119.04(19) . . ?
C22 C21 C20 121.8(2) . . ?
C23 C22 C21 120.1(2) . . ?
C22 C23 C24 121.1(2) . . ?
C23 C24 C25 121.6(2) . . ?
C23 C24 C29 119.1(2) . . ?
C25 C24 C29 119.3(2) . . ?
C26 C25 C24 121.0(2) . . ?
C25 C26 C27 120.3(2) . . ?
C26 C27 C28 121.5(2) . . ?
C27 C28 C29 119.0(2) . . ?
C27 C28 C11 122.26(19) . . ?
C29 C28 C11 118.77(18) . . ?
C20 C29 C28 121.9(2) . . ?
C20 C29 C24 119.16(19) . . ?
C28 C29 C24 118.95(19) . . ?
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
Co1 S1 2.1046(9) . ?
Co1 S2 2.1540(14) . ?
Co1 S2 2.1796(15) 3_666 ?
Co1 S3 2.1841(15) . ?
Co1 S1 2.3133(9) 3_666 ?
Co1 S3 2.405(3) 3_656 ?
Co1 S3 2.527(2) 3_666 ?
S1 C1 1.719(3) . ?
S1 Co1 2.3133(9) 3_666 ?
S2 C2 1.834(3) . ?
S2 Co1 2.1796(15) 3_666 ?
S3 C2 1.668(3) . ?
S3 Co1 2.405(3) 3_656 ?
S3 Co1 2.527(2) 3_666 ?
C1 C2 1.364(3) . ?
C1 C3 1.435(4) . ?
C2 C4 1.431(3) . ?
C3 N1 1.147(4) . ?
C4 N2 1.134(3) . ?
C10 C19 1.421(3) . ?
C10 C11 1.425(3) . ?
C10 C15 1.427(3) . ?
C11 C12 1.395(3) . ?
C11 C28 1.461(3) . ?
C12 C13 1.388(3) . ?
C13 C14 1.375(3) . ?
C14 C15 1.414(3) . ?
C15 C16 1.407(3) . ?
C16 C17 1.367(3) . ?
C17 C18 1.387(3) . ?
C18 C19 1.404(3) . ?
C19 C20 1.462(3) . ?
C20 C21 1.395(3) . ?
C20 C29 1.422(3) . ?
C21 C22 1.391(3) . ?
C22 C23 1.370(3) . ?
C23 C24 1.405(3) . ?
C24 C25 1.408(3) . ?
C24 C29 1.435(3) . ?
C25 C26 1.371(3) . ?
C26 C27 1.394(3) . ?
C27 C28 1.397(3) . ?
C28 C29 1.429(3) . ?
