#------------------------------------------------------------------------------
#$Date: 2015-08-08 05:02:23 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153161 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/55/7035597.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_7035597
loop_
_publ_author_name
'Werner, Julia'
'Tomkowicz, Zbigniew'
'Rams, Michał'
'Ebbinghaus, Stefan G.'
'Neumann, Tristan'
'Näther, Christian'
_publ_section_title
;
 Synthesis, structure and properties of
 [Co(NCS)2(4-(4-chlorobenzyl)pyridine)2]n, that shows slow magnetic
 relaxations and a metamagnetic transition.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14149
_journal_page_last               14158
_journal_paper_doi               10.1039/c5dt01898f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C50 H40 Cl4 Co N6 S2'
_chemical_formula_sum            'C50 H40 Cl4 Co N6 S2'
_chemical_formula_weight         989.73
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-05-19 deposited with the CCDC.
2015-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.867(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.8098(13)
_cell_length_b                   9.5685(5)
_cell_length_c                   27.6126(17)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.26
_cell_volume                     4756.0(5)
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_collection       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS-1'
_diffrn_measurement_method       'Phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_laue_measured_fraction_full 0.994
_diffrn_reflns_laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            20774
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.969
_diffrn_reflns_theta_min         2.263
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.8759
_exptl_absorpt_correction_T_min  0.7998
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape and X-Red 32 (STOE, 2008)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       block
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.118
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0015(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0494P)²+3.3486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3894
_reflns_number_total             4584
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01898f2.cif
_cod_data_source_block           tn208
_cod_depositor_comments
'Adding full bibliography for 7035596--7035597.cif.'
_cod_database_code               7035597
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.7500 0.2500 0.5000 0.02832(12) Uani 1 2 d S . P
N1 N 0.79933(9) 0.09261(16) 0.46802(6) 0.0359(3) Uani 1 1 d . . .
C1 C 0.81341(9) -0.01705(19) 0.45515(7) 0.0330(4) Uani 1 1 d . . .
S1 S 0.83155(4) -0.17246(6) 0.43827(3) 0.05892(18) Uani 1 1 d . . .
N11 N 0.64467(8) 0.14238(15) 0.47304(6) 0.0338(3) Uani 1 1 d . . .
C11 C 0.58126(10) 0.2123(2) 0.45295(8) 0.0424(4) Uani 1 1 d . . .
H11 H 0.5831 0.3093 0.4517 0.051 Uiso 1 1 calc R U .
C12 C 0.51338(10) 0.1477(2) 0.43405(9) 0.0475(5) Uani 1 1 d . . .
H12 H 0.4709 0.2009 0.4205 0.057 Uiso 1 1 calc R U .
C13 C 0.50861(10) 0.0034(2) 0.43523(8) 0.0430(4) Uani 1 1 d . . .
C14 C 0.57384(11) -0.0688(2) 0.45669(8) 0.0439(5) Uani 1 1 d . . .
H14 H 0.5732 -0.1658 0.4589 0.053 Uiso 1 1 calc R U .
C15 C 0.63961(10) 0.00264(19) 0.47471(7) 0.0384(4) Uani 1 1 d . . .
H15 H 0.6828 -0.0484 0.4888 0.046 Uiso 1 1 calc R U .
C16 C 0.43484(11) -0.0712(2) 0.41387(11) 0.0564(6) Uani 1 1 d . . .
H16A H 0.4133 -0.0916 0.4410 0.068 Uiso 1 1 calc R U .
H16B H 0.4008 -0.0107 0.3898 0.068 Uiso 1 1 calc R U .
C17 C 0.44499(10) -0.2052(2) 0.38809(8) 0.0426(4) Uani 1 1 d . . .
C18 C 0.45925(14) -0.2032(3) 0.34184(9) 0.0631(7) Uani 1 1 d . . .
H18 H 0.4563 -0.1193 0.3243 0.076 Uiso 1 1 calc R U .
C19 C 0.47780(16) -0.3242(4) 0.32128(10) 0.0834(10) Uani 1 1 d . . .
H19 H 0.4882 -0.3217 0.2903 0.100 Uiso 1 1 calc R U .
C20 C 0.48092(13) -0.4491(3) 0.34677(12) 0.0723(8) Uani 1 1 d . . .
C21 C 0.46450(13) -0.4545(3) 0.39130(11) 0.0618(6) Uani 1 1 d . . .
H21 H 0.4651 -0.5393 0.4079 0.074 Uiso 1 1 calc R U .
C22 C 0.44695(12) -0.3331(2) 0.41168(9) 0.0495(5) Uani 1 1 d . . .
H22 H 0.4360 -0.3371 0.4424 0.059 Uiso 1 1 calc R U .
N31 N 0.72384(8) 0.37523(15) 0.42838(5) 0.0320(3) Uani 1 1 d . . .
C31 C 0.69293(11) 0.50269(19) 0.42292(7) 0.0392(4) Uani 1 1 d . . .
H31 H 0.6785 0.5393 0.4498 0.047 Uiso 1 1 calc R U .
C32 C 0.68122(11) 0.5826(2) 0.37983(7) 0.0409(4) Uani 1 1 d . . .
H32 H 0.6600 0.6709 0.3782 0.049 Uiso 1 1 calc R U .
C33 C 0.70121(10) 0.5308(2) 0.33906(7) 0.0393(4) Uani 1 1 d . . .
C34 C 0.73280(12) 0.3990(2) 0.34406(7) 0.0443(5) Uani 1 1 d . . .
H34 H 0.7470 0.3600 0.3175 0.053 Uiso 1 1 calc R U .
C35 C 0.74312(11) 0.3257(2) 0.38855(7) 0.0385(4) Uani 1 1 d . . .
H35 H 0.7645 0.2374 0.3911 0.046 Uiso 1 1 calc R U .
C36 C 0.68547(13) 0.6148(3) 0.29053(9) 0.0598(6) Uani 1 1 d . . .
H36A H 0.6371 0.5880 0.2686 0.072 Uiso 1 1 calc R U .
H36B H 0.6831 0.7130 0.2987 0.072 Uiso 1 1 calc R U .
C37 C 0.74210(11) 0.5968(2) 0.26177(7) 0.0435(5) Uani 1 1 d . . .
C38 C 0.81420(13) 0.6465(2) 0.28107(8) 0.0511(5) Uani 1 1 d . . .
H38 H 0.8279 0.6916 0.3122 0.061 Uiso 1 1 calc R U .
C39 C 0.86582(13) 0.6301(3) 0.25482(10) 0.0568(6) Uani 1 1 d . . .
H39 H 0.9140 0.6638 0.2680 0.068 Uiso 1 1 calc R U .
C40 C 0.84500(13) 0.5634(2) 0.20890(9) 0.0538(5) Uani 1 1 d . . .
C41 C 0.77435(13) 0.5133(2) 0.18880(8) 0.0537(5) Uani 1 1 d . . .
H41 H 0.7608 0.4685 0.1576 0.064 Uiso 1 1 calc R U .
C42 C 0.72363(12) 0.5305(2) 0.21567(8) 0.0484(5) Uani 1 1 d . . .
H42 H 0.6756 0.4963 0.2022 0.058 Uiso 1 1 calc R U .
Cl1 Cl 0.50940(14) -0.6222(2) 0.33044(7) 0.0692(5) Uani 0.5 1 d . . P
Cl1' Cl 0.50102(15) -0.5713(3) 0.30784(12) 0.1026(9) Uani 0.5 1 d . . P
Cl2 Cl 0.90850(5) 0.54396(12) 0.17448(4) 0.1056(3) 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'
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
N1 Co1 N1 180.0 . 7_656
N1 Co1 N11 90.79(6) . 7_656
N1 Co1 N11 89.20(6) 7_656 7_656
N1 Co1 N11 89.21(6) . .
N1 Co1 N11 90.79(6) 7_656 .
N11 Co1 N11 180.0 7_656 .
N1 Co1 N31 88.67(6) . 7_656
N1 Co1 N31 91.33(6) 7_656 7_656
N11 Co1 N31 90.35(5) 7_656 7_656
N11 Co1 N31 89.65(5) . 7_656
N1 Co1 N31 91.32(6) . .
N1 Co1 N31 88.68(6) 7_656 .
N11 Co1 N31 89.65(5) 7_656 .
N11 Co1 N31 90.35(5) . .
N31 Co1 N31 180.0 7_656 .
C1 N1 Co1 161.09(14) . .
N1 C1 S1 178.17(17) . .
C11 N11 C15 116.64(15) . .
C11 N11 Co1 121.41(12) . .
C15 N11 Co1 121.94(12) . .
N11 C11 C12 123.30(18) . .
C11 C12 C13 119.84(18) . .
C14 C13 C12 116.91(18) . .
C14 C13 C16 121.92(18) . .
C12 C13 C16 121.16(18) . .
C15 C14 C13 120.03(18) . .
N11 C15 C14 123.27(17) . .
C17 C16 C13 110.91(17) . .
C18 C17 C22 117.6(2) . .
C18 C17 C16 120.8(2) . .
C22 C17 C16 121.4(2) . .
C19 C18 C17 120.7(3) . .
C18 C19 C20 119.7(2) . .
C21 C20 C19 120.6(3) . .
C21 C20 Cl1' 134.3(3) . .
C19 C20 Cl1' 104.9(3) . .
C21 C20 Cl1 110.4(3) . .
C19 C20 Cl1 128.9(3) . .
Cl1' C20 Cl1 24.80(11) . .
C20 C21 C22 119.1(3) . .
C21 C22 C17 122.2(2) . .
C35 N31 C31 116.18(15) . .
C35 N31 Co1 119.50(12) . .
C31 N31 Co1 124.23(12) . .
N31 C31 C32 123.90(18) . .
C31 C32 C33 119.49(18) . .
C32 C33 C34 117.22(17) . .
C32 C33 C36 120.09(19) . .
C34 C33 C36 122.64(19) . .
C35 C34 C33 119.87(18) . .
N31 C35 C34 123.33(18) . .
C37 C36 C33 114.66(17) . .
C42 C37 C38 118.01(19) . .
C42 C37 C36 120.8(2) . .
C38 C37 C36 121.2(2) . .
C39 C38 C37 121.2(2) . .
C40 C39 C38 118.9(2) . .
C41 C40 C39 121.4(2) . .
C41 C40 Cl2 118.74(19) . .
C39 C40 Cl2 119.87(19) . .
C40 C41 C42 118.8(2) . .
C37 C42 C41 121.7(2) . .
Cl1' Cl1 C20 67.9(3) . .
Cl1 Cl1' C20 87.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.0938(15) .
Co1 N1 2.0939(15) 7_656
Co1 N11 2.1643(14) 7_656
Co1 N11 2.1643(14) .
Co1 N31 2.2414(14) 7_656
Co1 N31 2.2415(14) .
N1 C1 1.163(2) .
C1 S1 1.6240(18) .
N11 C11 1.339(2) .
N11 C15 1.342(2) .
C11 C12 1.378(3) .
C12 C13 1.385(3) .
C13 C14 1.383(3) .
C13 C16 1.519(3) .
C14 C15 1.374(3) .
C16 C17 1.505(3) .
C17 C18 1.379(3) .
C17 C22 1.382(3) .
C18 C19 1.379(5) .
C19 C20 1.379(5) .
C20 C21 1.353(4) .
C20 Cl1' 1.703(3) .
C20 Cl1 1.837(4) .
C21 C22 1.372(3) .
N31 C35 1.341(2) .
N31 C31 1.341(2) .
C31 C32 1.378(3) .
C32 C33 1.379(3) .
C33 C34 1.384(3) .
C33 C36 1.516(3) .
C34 C35 1.379(3) .
C36 C37 1.512(3) .
C37 C42 1.374(3) .
C37 C38 1.389(3) .
C38 C39 1.379(3) .
C39 C40 1.371(4) .
C40 C41 1.370(3) .
C40 Cl2 1.739(2) .
C41 C42 1.378(3) .
Cl1 Cl1' 0.771(3) .
