#------------------------------------------------------------------------------
#$Date: 2019-11-25 02:29:39 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239970 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/06/4350627.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_4350627
loop_
_publ_author_name
'Benbellat, Noura'
'Gavrilenko, Konstantin S.'
'Le Gal, Yann'
'Cador, Olivier'
'Golhen, Stéphane'
'Gouasmia, Abdelkrim'
'Fabre, Jean-Marc'
'Ouahab, Lahcène'
_publ_section_title
;
 Co(II)-Co(II) paddlewheel complex with a redox-active ligand derived from
 TTF.
;
_journal_issue                   26
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10440
_journal_page_last               10442
_journal_paper_doi               10.1021/ic061680v
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C16 H16 N O0.5 S4'
_chemical_formula_weight         358.54
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 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                 99.708(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9701(4)
_cell_length_b                   5.9781(2)
_cell_length_c                   20.6898(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1703.16(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            12356
_diffrn_reflns_theta_full        32.66
_diffrn_reflns_theta_max         32.66
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         5086
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0374
_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)+(0.0896P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                4158
_reflns_number_total             5086
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061680vsi20061109_053821.cif
_cod_data_source_block           L.0.5H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'None' was changed
to 'none' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C16 H16 N O0.50 S4'
_cod_database_code               4350627
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
S1 S 0.76053(4) -0.43195(10) 0.84248(3) 0.04752(15) Uani 1 1 d .
S2 S 0.57504(4) -0.42894(10) 0.89138(3) 0.04738(15) Uani 1 1 d .
S3 S 0.69167(4) -0.02373(9) 0.74615(3) 0.04933(16) Uani 1 1 d .
S4 S 0.50473(4) 0.00079(9) 0.79331(3) 0.04560(14) Uani 1 1 d .
C1 C 0.6250(2) -0.8123(6) 0.96463(14) 0.0663(8) Uani 1 1 d .
H1A H 0.5616 -0.7732 0.9731 0.099 Uiso 1 1 calc R
H1B H 0.6701 -0.8134 1.0051 0.099 Uiso 1 1 calc R
H1C H 0.6228 -0.9580 0.9449 0.099 Uiso 1 1 calc R
C2 C 0.65680(17) -0.6450(4) 0.91923(11) 0.0456(5) Uani 1 1 d .
C3 C 0.74170(18) -0.6467(4) 0.89738(11) 0.0462(5) Uani 1 1 d .
C4 C 0.8231(2) -0.8084(6) 0.91399(15) 0.0675(8) Uani 1 1 d .
H4A H 0.8748 -0.7684 0.8909 0.101 Uiso 1 1 calc R
H4B H 0.8006 -0.9563 0.9014 0.101 Uiso 1 1 calc R
H4C H 0.8464 -0.8046 0.9604 0.101 Uiso 1 1 calc R
C5 C 0.64621(14) -0.3054(4) 0.83905(10) 0.0388(4) Uani 1 1 d .
C6 C 0.61746(15) -0.1331(4) 0.79865(10) 0.0393(4) Uani 1 1 d .
C7 C 0.53061(14) 0.2135(4) 0.74080(10) 0.0394(4) Uani 1 1 d .
C8 C 0.61533(14) 0.2044(4) 0.71874(9) 0.0383(4) Uani 1 1 d .
C9 C 0.65038(16) 0.3642(4) 0.67566(10) 0.0411(4) Uani 1 1 d .
H9 H 0.6104 0.4838 0.6602 0.049 Uiso 1 1 calc R
C10 C 0.73798(16) 0.3487(4) 0.65674(10) 0.0435(4) Uani 1 1 d .
H10 H 0.7755 0.2241 0.6710 0.052 Uiso 1 1 calc R
C11 C 0.77957(15) 0.5092(4) 0.61594(9) 0.0406(4) Uani 1 1 d .
C12 C 0.87154(18) 0.4711(5) 0.60176(11) 0.0509(5) Uani 1 1 d .
H12 H 0.9046 0.3401 0.6157 0.061 Uiso 1 1 calc R
C13 C 0.9140(2) 0.6290(6) 0.56673(12) 0.0576(6) Uani 1 1 d .
H13 H 0.9761 0.6001 0.5582 0.069 Uiso 1 1 calc R
C14 C 0.78158(18) 0.8533(4) 0.55676(10) 0.0494(5) Uani 1 1 d .
H14 H 0.7492 0.9832 0.5409 0.059 Uiso 1 1 calc R
C15 C 0.73408(15) 0.7062(4) 0.59157(10) 0.0425(4) Uani 1 1 d .
H15 H 0.6716 0.7383 0.5988 0.051 Uiso 1 1 calc R
C16 C 0.45289(17) 0.3907(4) 0.72443(12) 0.0494(5) Uani 1 1 d .
H16A H 0.3998 0.3583 0.7470 0.074 Uiso 1 1 calc R
H16B H 0.4300 0.3916 0.6780 0.074 Uiso 1 1 calc R
H16C H 0.4796 0.5346 0.7379 0.074 Uiso 1 1 calc R
N1 N 0.87148(17) 0.8206(4) 0.54442(10) 0.0576(5) Uani 1 1 d .
O1W O 0.5000 0.6524(6) 0.5000 0.1090(14) Uani 1 2 d S
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'
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
C5 S1 C3 96.09(11)
C5 S2 C2 96.16(10)
C6 S3 C8 95.70(10)
C7 S4 C6 95.37(10)
C3 C2 C1 125.6(2)
C3 C2 S2 117.35(17)
C1 C2 S2 117.0(2)
C2 C3 C4 127.8(2)
C2 C3 S1 116.66(17)
C4 C3 S1 115.5(2)
C6 C5 S2 124.47(15)
C6 C5 S1 121.92(15)
S2 C5 S1 113.59(12)
C5 C6 S3 121.75(15)
C5 C6 S4 124.04(15)
S3 C6 S4 114.21(12)
C8 C7 C16 126.4(2)
C8 C7 S4 117.98(17)
C16 C7 S4 115.60(17)
C7 C8 C9 126.4(2)
C7 C8 S3 116.26(17)
C9 C8 S3 117.34(15)
C10 C9 C8 123.4(2)
C9 C10 C11 126.2(2)
C12 C11 C15 116.5(2)
C12 C11 C10 119.2(2)
C15 C11 C10 124.26(19)
C13 C12 C11 119.6(2)
N1 C13 C12 124.1(2)
N1 C14 C15 123.9(2)
C14 C15 C11 120.0(2)
C13 N1 C14 115.9(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C5 1.758(2)
S1 C3 1.763(2)
S2 C5 1.752(2)
S2 C2 1.756(2)
S3 C6 1.750(2)
S3 C8 1.765(2)
S4 C7 1.750(2)
S4 C6 1.753(2)
C1 C2 1.490(3)
C2 C3 1.339(3)
C3 C4 1.488(3)
C5 C6 1.345(3)
C7 C8 1.340(3)
C7 C16 1.514(3)
C8 C9 1.447(3)
C9 C10 1.350(3)
C10 C11 1.461(3)
C11 C12 1.384(3)
C11 C15 1.392(3)
C12 C13 1.383(4)
C13 N1 1.336(4)
C14 N1 1.338(3)
C14 C15 1.376(3)
