#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:59:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180054 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/00/7050002.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_7050002
loop_
_publ_author_name
'Ota, Akira'
'Ouahab, Lahcène'
'Golhen, Stéphane'
'Cador, Olivier'
'Yoshida, Yukihiro'
'Saito, Gunzi'
_publ_section_title
;
 Paramagnetic transition metal complexes with a redox-active ligand:
 M(hfac)2(EDO-EDT-TTF-py)n; [M = CuII, n= 1, 2; M = MnII, n= 2]
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1135
_journal_paper_doi               10.1039/b507163a
_journal_volume                  29
_journal_year                    2005
_chemical_formula_moiety         'C15 H11 N O2 S6'
_chemical_formula_sum            'C15 H11 N O2 S6'
_chemical_formula_weight         429.61
_chemical_name_common            EDO-EDT-TTF-Py
_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                64.758(2)
_cell_angle_beta                 86.923(2)
_cell_angle_gamma                72.444(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4060(3)
_cell_length_b                   10.5093(3)
_cell_length_c                   11.5318(5)
_cell_measurement_reflns_used    3467
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     875.22(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6367
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.790
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0558P)²+0.6072P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                2953
_reflns_number_total             3961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b507163a.txt
_cod_data_source_block           1
_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_original_sg_symbol_H-M      P-1
_cod_database_code               7050002
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
S4 S 0.13322(12) 0.33966(10) 0.33390(8) 0.0554(2) Uani 1 1 d . . .
S6 S 0.21946(11) 0.52562(10) 0.47206(8) 0.0531(2) Uani 1 1 d . . .
S3 S 0.35771(10) 0.44178(10) 0.13339(9) 0.0540(2) Uani 1 1 d . . .
S5 S 0.43194(12) 0.63913(11) 0.26196(9) 0.0584(3) Uani 1 1 d . . .
S1 S 0.23005(12) 0.34626(10) -0.04210(8) 0.0554(2) Uani 1 1 d . . .
S2 S -0.04035(11) 0.23937(11) 0.18981(9) 0.0596(3) Uani 1 1 d . . .
O1 O 0.4192(3) 0.8537(3) 0.3297(3) 0.0677(7) Uani 1 1 d . . .
O2 O 0.2147(3) 0.7415(3) 0.5379(2) 0.0642(7) Uani 1 1 d . . .
C10 C 0.2659(4) 0.4498(3) 0.2713(3) 0.0451(7) Uani 1 1 d . . .
C3 C 0.2101(5) 0.1205(4) -0.0884(3) 0.0557(8) Uani 1 1 d . . .
C7 C 0.0205(6) 0.1764(6) 0.0658(5) 0.0826(14) Uani 1 1 d . . .
H7B H 0.0138 0.0766 0.0985 0.099 Uiso 1 1 calc R . .
H7A H -0.0634 0.2377 -0.0067 0.099 Uiso 1 1 calc R . .
C11 C 0.2997(4) 0.5291(3) 0.3273(3) 0.0445(6) Uani 1 1 d . . .
C4 C 0.1286(5) 0.2007(4) -0.2104(4) 0.0662(10) Uani 1 1 d . . .
H4 H 0.0530 0.2948 -0.2340 0.079 Uiso 1 1 calc R . .
N1 N 0.2668(4) 0.0077(4) -0.2719(3) 0.0663(8) Uani 1 1 d . . .
C8 C 0.2125(4) 0.3685(3) 0.0998(3) 0.0454(7) Uani 1 1 d . . .
C1 C 0.3437(5) -0.0664(4) -0.1557(4) 0.0682(10) Uani 1 1 d . . .
H1 H 0.4195 -0.1597 -0.1353 0.082 Uiso 1 1 calc R . .
C13 C 0.2699(4) 0.6839(4) 0.4510(3) 0.0496(7) Uani 1 1 d . . .
C9 C 0.1098(4) 0.3221(3) 0.1911(3) 0.0459(7) Uani 1 1 d . . .
C12 C 0.3630(4) 0.7352(4) 0.3566(3) 0.0520(8) Uani 1 1 d . . .
C2 C 0.3204(5) -0.0160(4) -0.0620(4) 0.0629(9) Uani 1 1 d . . .
H2 H 0.3791 -0.0744 0.0186 0.075 Uiso 1 1 calc R . .
C14 C 0.3938(6) 0.8941(5) 0.4344(5) 0.0822(13) Uani 1 1 d . . .
H16B H 0.3930 0.9959 0.4027 0.099 Uiso 1 1 calc R . .
H16A H 0.4889 0.8332 0.4980 0.099 Uiso 1 1 calc R . .
C5 C 0.1610(5) 0.1391(5) -0.2970(4) 0.0693(10) Uani 1 1 d . . .
H5 H 0.1042 0.1943 -0.3785 0.083 Uiso 1 1 calc R . .
C15 C 0.2441(8) 0.8809(6) 0.4974(5) 0.1029(18) Uani 1 1 d . . .
H15B H 0.1493 0.9575 0.4394 0.123 Uiso 1 1 calc R . .
H15A H 0.2479 0.8999 0.5723 0.123 Uiso 1 1 calc R . .
C6 C 0.1835(6) 0.1742(5) 0.0161(4) 0.0699(10) Uani 1 1 d . . .
H6 H 0.2674 0.1022 0.0878 0.084 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'
O O 0.0106 0.0060 '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'
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
C10 S4 C9 94.14(14) . . ?
C13 S6 C11 92.61(14) . . ?
C10 S3 C8 93.99(13) . . ?
C12 S5 C11 92.62(14) . . ?
C8 S1 C6 98.20(16) . . ?
C9 S2 C7 102.87(16) . . ?
C12 O1 C14 109.5(3) . . ?
C13 O2 C15 110.0(3) . . ?
C11 C10 S3 122.7(2) . . ?
C11 C10 S4 122.9(2) . . ?
S3 C10 S4 114.30(16) . . ?
C2 C3 C4 116.8(3) . . ?
C2 C3 C6 119.0(3) . . ?
C4 C3 C6 124.1(3) . . ?
C6 C7 S2 119.9(3) . . ?
C10 C11 S5 121.9(2) . . ?
C10 C11 S6 122.4(2) . . ?
S5 C11 S6 115.62(16) . . ?
C3 C4 C5 118.9(4) . . ?
C1 N1 C5 115.8(3) . . ?
C9 C8 S1 126.0(2) . . ?
C9 C8 S3 117.2(2) . . ?
S1 C8 S3 116.40(17) . . ?
N1 C1 C2 124.6(4) . . ?
C12 C13 O2 125.1(3) . . ?
C12 C13 S6 118.0(2) . . ?
O2 C13 S6 116.9(2) . . ?
C8 C9 S2 128.3(2) . . ?
C8 C9 S4 116.9(2) . . ?
S2 C9 S4 114.70(17) . . ?
C13 C12 O1 125.7(3) . . ?
C13 C12 S5 118.1(2) . . ?
O1 C12 S5 116.1(2) . . ?
C3 C2 C1 119.4(4) . . ?
O1 C14 C15 116.3(3) . . ?
N1 C5 C4 124.4(4) . . ?
C14 C15 O2 116.0(4) . . ?
C7 C6 C3 112.1(3) . . ?
C7 C6 S1 115.6(3) . . ?
C3 C6 S1 108.6(2) . . ?
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
S4 C10 1.756(3) . ?
S4 C9 1.761(3) . ?
S6 C13 1.754(3) . ?
S6 C11 1.757(3) . ?
S3 C10 1.754(3) . ?
S3 C8 1.762(3) . ?
S5 C12 1.750(3) . ?
S5 C11 1.756(3) . ?
S1 C8 1.742(3) . ?
S1 C6 1.799(4) . ?
S2 C9 1.739(3) . ?
S2 C7 1.808(4) . ?
O1 C12 1.371(4) . ?
O1 C14 1.427(4) . ?
O2 C13 1.373(3) . ?
O2 C15 1.431(5) . ?
C10 C11 1.346(4) . ?
C3 C2 1.366(5) . ?
C3 C4 1.380(5) . ?
C3 C6 1.515(4) . ?
C7 C6 1.454(5) . ?
C4 C5 1.380(5) . ?
N1 C1 1.311(5) . ?
N1 C5 1.315(5) . ?
C8 C9 1.345(4) . ?
C1 C2 1.374(5) . ?
C13 C12 1.323(4) . ?
C14 C15 1.432(6) . ?
