#------------------------------------------------------------------------------
#$Date: 2017-04-04 05:57:43 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194689 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/55/4345559.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_4345559
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 H12 Cl2 Co N2'
_chemical_formula_weight         314.07
_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                 99.263(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1261(4)
_cell_length_b                   15.0091(8)
_cell_length_c                   10.6437(5)
_cell_measurement_reflns_used    5092
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.9430
_cell_measurement_theta_min      3.6800
_cell_volume                     1281.24(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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      180(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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17245
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    1.733
_exptl_absorpt_correction_T_max  0.7678
_exptl_absorpt_correction_T_min  0.5543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_exptl_crystal_colour            'translucent light blue'
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0297
_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)+(0.0207P)²+1.3299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                2058
_reflns_number_total             2514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02368_si_004.cif
_cod_data_source_block           1
_cod_original_cell_volume        1281.22(11)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4345559
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 0.33284(4) 0.55964(2) 0.40938(3) 0.02123(11) Uani 1 1 d .
Cl3 Cl 0.51941(8) 0.57471(4) 0.60919(6) 0.03044(17) Uani 1 1 d .
Cl2 Cl 0.41423(8) 0.66155(5) 0.27339(6) 0.03220(17) Uani 1 1 d .
N2 N 0.1393(2) 0.62498(13) 0.47765(18) 0.0200(4) Uani 1 1 d .
C1 C -0.0163(3) 0.61120(16) 0.4133(2) 0.0187(5) Uani 1 1 d .
C4 C 0.0289(3) 0.73486(17) 0.6027(2) 0.0256(6) Uani 1 1 d .
H4 H 0.0485 0.7769 0.6702 0.031 Uiso 1 1 calc R
C7 C -0.0283(3) 0.54287(16) 0.3123(2) 0.0189(5) Uani 1 1 d .
C3 C -0.1312(3) 0.72281(17) 0.5365(2) 0.0250(6) Uani 1 1 d .
N1 N 0.1195(2) 0.51044(14) 0.29082(19) 0.0240(5) Uani 1 1 d .
C9 C -0.1799(3) 0.44857(17) 0.1510(2) 0.0265(6) Uani 1 1 d .
C2 C -0.1519(3) 0.65881(16) 0.4407(2) 0.0226(5) Uani 1 1 d .
H2 H -0.2597 0.6478 0.3939 0.027 Uiso 1 1 calc R
C8 C -0.1785(3) 0.51316(16) 0.2444(2) 0.0223(5) Uani 1 1 d .
H8 H -0.2806 0.5371 0.2619 0.027 Uiso 1 1 calc R
C6 C -0.2755(3) 0.7774(2) 0.5650(3) 0.0385(7) Uani 1 1 d .
H6A H -0.3773 0.7592 0.5086 0.058 Uiso 1 1 calc R
H6B H -0.2538 0.8406 0.5512 0.058 Uiso 1 1 calc R
H6C H -0.2895 0.7682 0.6538 0.058 Uiso 1 1 calc R
C5 C 0.1590(3) 0.68607(17) 0.5708(2) 0.0254(6) Uani 1 1 d .
H5 H 0.2677 0.6960 0.6168 0.030 Uiso 1 1 calc R
C12 C -0.3403(4) 0.4108(2) 0.0819(3) 0.0407(7) Uani 1 1 d .
H12A H -0.4345 0.4404 0.1115 0.061 Uiso 1 1 calc R
H12B H -0.3445 0.3467 0.0990 0.061 Uiso 1 1 calc R
H12C H -0.3466 0.4206 -0.0098 0.061 Uiso 1 1 calc R
C11 C 0.1178(3) 0.4499(2) 0.1982(3) 0.0349(7) Uani 1 1 d .
H11 H 0.2213 0.4278 0.1807 0.042 Uiso 1 1 calc R
C10 C -0.0269(4) 0.4184(2) 0.1273(3) 0.0361(7) Uani 1 1 d .
H10 H -0.0219 0.3759 0.0619 0.043 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'
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'
N N 0.0061 0.0033 '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 77.24(8) . .
N2 Co1 Cl2 102.63(6) . .
N1 Co1 Cl2 98.63(6) . .
N2 Co1 Cl3 148.32(6) . 3_666
N1 Co1 Cl3 91.77(6) . 3_666
Cl2 Co1 Cl3 108.40(3) . 3_666
N2 Co1 Cl3 92.92(6) . .
N1 Co1 Cl3 154.09(6) . .
Cl2 Co1 Cl3 106.95(3) . .
Cl3 Co1 Cl3 84.18(3) 3_666 .
Co1 Cl3 Co1 95.82(3) 3_666 .
C5 N2 C1 118.0(2) . .
C5 N2 Co1 125.00(16) . .
C1 N2 Co1 116.64(15) . .
N2 C1 C2 121.7(2) . .
N2 C1 C7 114.9(2) . .
C2 C1 C7 123.4(2) . .
C5 C4 C3 120.1(2) . .
N1 C7 C8 121.9(2) . .
N1 C7 C1 114.7(2) . .
C8 C7 C1 123.5(2) . .
C4 C3 C2 117.1(2) . .
C4 C3 C6 121.7(2) . .
C2 C3 C6 121.3(2) . .
C11 N1 C7 117.7(2) . .
C11 N1 Co1 126.06(17) . .
C7 N1 Co1 116.19(16) . .
C10 C9 C8 117.1(2) . .
C10 C9 C12 121.5(2) . .
C8 C9 C12 121.4(2) . .
C1 C2 C3 120.3(2) . .
C9 C8 C7 120.2(2) . .
N2 C5 C4 122.9(2) . .
N1 C11 C10 123.0(3) . .
C11 C10 C9 120.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 2.081(2) .
Co1 N1 2.107(2) .
Co1 Cl2 2.2759(7) .
Co1 Cl3 2.3713(7) 3_666
Co1 Cl3 2.4155(7) .
Cl3 Co1 2.3713(7) 3_666
N2 C5 1.341(3) .
N2 C1 1.354(3) .
C1 C2 1.383(3) .
C1 C7 1.478(3) .
C4 C5 1.373(4) .
C4 C3 1.388(4) .
C7 N1 1.349(3) .
C7 C8 1.388(3) .
C3 C2 1.391(4) .
C3 C6 1.501(4) .
N1 C11 1.339(3) .
C9 C10 1.384(4) .
C9 C8 1.387(4) .
C9 C12 1.501(4) .
C11 C10 1.375(4) .
