#------------------------------------------------------------------------------
#$Date: 2017-04-04 05:57:57 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194690 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/55/4345560.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_4345560
loop_
_publ_author_name
'Liu, Jia-Jia'
'Jiang, Shang-Da'
'Neugebauer, Petr'
'van Slageren, Joris'
'Lan, Yanhua'
'Wernsdorfer, Wolfgang'
'Wang, Bing-Wu'
'Gao, Song'
_publ_section_title
;
 Magnetic and HFEPR Studies of Exchange Coupling in a Series of μ-Cl
 Dicobalt Complexes.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2417
_journal_page_last               2425
_journal_paper_doi               10.1021/acs.inorgchem.6b02368
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C12 H11 Cl2 Co N3 S'
_chemical_formula_weight         359.13
_chemical_name_systematic
; 
 ? 
;
_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'
_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                 134.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1936(12)
_cell_length_b                   15.7284(8)
_cell_length_c                   14.897(2)
_cell_measurement_reflns_used    2995
_cell_measurement_temperature    181(2)
_cell_measurement_theta_max      29.3430
_cell_measurement_theta_min      3.6710
_cell_volume                     1373.5(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      181(2)
_diffrn_detector_area_resol_mean 10.3914
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10937
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.3356
_exptl_crystal_size_mid          0.2980
_exptl_crystal_size_min          0.2878
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0402
_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)+(0.0420P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                2095
_reflns_number_total             2700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02368_si_003.cif
_cod_data_source_block           1
_cod_original_cell_volume        1373.6(3)
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               4345560
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.89194(7) 0.92437(3) 0.88280(4) 0.02019(17) Uani 1 1 d .
Cl3 Cl 1.18841(14) 1.03110(5) 1.00028(8) 0.0279(2) Uani 1 1 d .
S3 S 0.59516(15) 0.65739(5) 0.81671(8) 0.0260(2) Uani 1 1 d .
Cl2 Cl 0.67757(15) 0.98040(6) 0.68807(8) 0.0312(2) Uani 1 1 d .
N1 N 0.6646(4) 0.81905(17) 0.8195(2) 0.0209(6) Uani 1 1 d .
N2 N 1.0916(5) 0.81730(17) 0.9328(2) 0.0211(6) Uani 1 1 d .
C1 C 0.7589(5) 0.7448(2) 0.8483(3) 0.0185(7) Uani 1 1 d .
N3 N 0.9828(4) 0.74016(17) 0.9044(2) 0.0211(6) Uani 1 1 d .
C2 C 0.4417(5) 0.8114(2) 0.7660(3) 0.0198(7) Uani 1 1 d .
C3 C 0.3735(6) 0.7274(2) 0.7563(3) 0.0226(8) Uani 1 1 d .
C5 C 0.1566(6) 0.7087(2) 0.7053(3) 0.0277(8) Uani 1 1 d .
H5A H 0.1102 0.6517 0.6980 0.033 Uiso 1 1 calc R
C6 C 1.1258(6) 0.6730(2) 0.9394(3) 0.0237(8) Uani 1 1 d .
C7 C 0.2908(6) 0.8782(2) 0.7244(3) 0.0254(8) Uani 1 1 d .
H7A H 0.3347 0.9353 0.7299 0.031 Uiso 1 1 calc R
C10 C 1.3003(6) 0.7972(2) 0.9846(3) 0.0241(8) Uani 1 1 d .
C12 C 1.0558(7) 0.5826(2) 0.9176(4) 0.0323(9) Uani 1 1 d .
H12A H 1.1846 0.5462 0.9503 0.048 Uiso 1 1 calc R
H12B H 0.9283 0.5725 0.8274 0.048 Uiso 1 1 calc R
H12C H 1.0081 0.5692 0.9608 0.048 Uiso 1 1 calc R
C13 C 1.3262(6) 0.7085(2) 0.9913(3) 0.0274(8) Uani 1 1 d .
H13A H 1.4605 0.6787 1.0262 0.033 Uiso 1 1 calc R
C8 C 0.0794(6) 0.8599(2) 0.6758(3) 0.0325(9) Uani 1 1 d .
H8A H -0.0239 0.9050 0.6482 0.039 Uiso 1 1 calc R
C9 C 0.0114(6) 0.7761(2) 0.6656(3) 0.0323(9) Uani 1 1 d .
H9A H -0.1376 0.7652 0.6307 0.039 Uiso 1 1 calc R
C14 C 1.4716(6) 0.8630(2) 1.0249(4) 0.0327(9) Uani 1 1 d .
H14A H 1.4062 0.9197 1.0090 0.049 Uiso 1 1 calc R
H14B H 1.5129 0.8561 0.9775 0.049 Uiso 1 1 calc R
H14C H 1.6081 0.8566 1.1147 0.049 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'
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'
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
N2 Co1 N1 76.03(11) . .
N2 Co1 Cl2 118.84(8) . .
N1 Co1 Cl2 94.50(8) . .
N2 Co1 Cl3 121.96(8) . 3_777
N1 Co1 Cl3 87.12(7) . 3_777
Cl2 Co1 Cl3 117.54(4) . 3_777
N2 Co1 Cl3 99.28(8) . .
N1 Co1 Cl3 167.04(7) . .
Cl2 Co1 Cl3 98.31(5) . .
Cl3 Co1 Cl3 85.23(4) 3_777 .
Co1 Cl3 Co1 94.77(4) 3_777 .
C1 S3 C3 88.21(16) . .
C1 N1 C2 110.5(3) . .
C1 N1 Co1 114.5(2) . .
C2 N1 Co1 134.6(2) . .
C10 N2 N3 105.1(3) . .
C10 N2 Co1 140.0(2) . .
N3 N2 Co1 114.9(2) . .
N1 C1 N3 118.5(3) . .
N1 C1 S3 117.0(2) . .
N3 C1 S3 124.5(2) . .
C6 N3 N2 111.1(3) . .
C6 N3 C1 133.1(3) . .
N2 N3 C1 115.8(2) . .
C7 C2 N1 126.0(3) . .
C7 C2 C3 119.8(3) . .
N1 C2 C3 114.2(3) . .
C5 C3 C2 121.4(3) . .
C5 C3 S3 128.4(3) . .
C2 C3 S3 110.2(2) . .
C9 C5 C3 117.5(3) . .
C13 C6 N3 105.7(3) . .
C13 C6 C12 130.6(3) . .
N3 C6 C12 123.7(3) . .
C8 C7 C2 118.7(3) . .
N2 C10 C13 110.2(3) . .
N2 C10 C14 122.2(3) . .
C13 C10 C14 127.5(3) . .
C6 C13 C10 107.9(3) . .
C7 C8 C9 121.3(3) . .
C5 C9 C8 121.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 2.089(3) .
Co1 N1 2.156(3) .
Co1 Cl2 2.2712(12) .
Co1 Cl3 2.3580(10) 3_777
Co1 Cl3 2.4169(11) .
Cl3 Co1 2.3580(10) 3_777
S3 C1 1.740(3) .
S3 C3 1.743(4) .
N1 C1 1.297(4) .
N1 C2 1.397(4) .
N2 C10 1.333(4) .
N2 N3 1.385(4) .
C1 N3 1.388(4) .
N3 C6 1.381(4) .
C2 C7 1.396(4) .
C2 C3 1.401(4) .
C3 C5 1.391(5) .
C5 C9 1.380(5) .
C6 C13 1.353(5) .
C6 C12 1.482(5) .
C7 C8 1.361(5) .
C10 C13 1.404(5) .
C10 C14 1.492(5) .
C8 C9 1.398(5) .
