#------------------------------------------------------------------------------
#$Date: 2025-02-12 19:36:35 +0200 (Wed, 12 Feb 2025) $
#$Revision: 297705 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/08/4350833.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_4350833
loop_
_publ_author_name
'Aleksej Jochim'
'Thomas Lohmiller'
'Michał Rams'
'Michael Böhme'
'Magdalena Ceglarska'
'Alexander Schnegg'
'Winfried Plass'
'Christian Näther'
_publ_section_title
;
 Influence of the Coligand onto the Magnetic Anisotropy and the Magnetic
 Behavior of One-Dimensional Coordination Polymers
;
_journal_issue                   13
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8971
_journal_page_last               8982
_journal_paper_doi               10.1021/acs.inorgchem.0c00815
_journal_volume                  59
_journal_year                    2020
_chemical_formula_sum            'C10 H18 Co N4 O2 S2'
_chemical_formula_weight         349.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                84.847(5)
_cell_angle_beta                 82.077(5)
_cell_angle_gamma                70.706(5)
_cell_formula_units_Z            1
_cell_length_a                   5.6769(3)
_cell_length_b                   6.6815(4)
_cell_length_c                   9.8653(6)
_cell_measurement_reflns_used    5046
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25.999
_cell_measurement_theta_min      2.087
_cell_volume                     349.41(4)
_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-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5046
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.087
_exptl_absorpt_coefficient_mu    1.529
_exptl_absorpt_correction_T_max  0.8322
_exptl_absorpt_correction_T_min  0.6004
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Red and X-Shape (STOE, 2008)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       block
_exptl_crystal_F_000             181
_exptl_crystal_size_max          0.1939
_exptl_crystal_size_mid          0.1292
_exptl_crystal_size_min          0.0798
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0194
_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)+(0.0334P)²+0.0412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0507
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1254
_reflns_number_total             1365
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Aniline_aj1104f.cif
_cod_data_source_block           aj1410
_cod_database_code               4350833
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.0000 0.01963(10) Uani 1 2 d S . P . .
N1 N 0.2507(2) 0.33517(19) 0.06142(13) 0.0237(3) Uani 1 1 d . . . . .
C1 C 0.0742(3) 0.2844(2) 0.08985(14) 0.0212(3) Uani 1 1 d . . . . .
S1 S -0.17748(7) 0.21257(6) 0.13369(4) 0.02715(11) Uani 1 1 d . . . . .
N11 N 0.3506(2) 0.68490(19) 0.18662(12) 0.0236(3) Uani 1 1 d . . . . .
H11A H 0.2064 0.7859 0.1637 0.028 Uiso 1 1 d R U . . .
C11 C 0.5112(3) 0.8036(2) 0.22125(16) 0.0306(3) Uani 1 1 d . . . . .
H11C H 0.5374 0.8988 0.1419 0.037 Uiso 1 1 calc R U . . .
H11B H 0.6775 0.7017 0.2381 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4007(4) 0.9343(3) 0.34566(16) 0.0351(4) Uani 1 1 d . . . . .
H12A H 0.5195 1.0048 0.3660 0.042 Uiso 1 1 calc R U . . .
H12B H 0.2427 1.0462 0.3260 0.042 Uiso 1 1 calc R U . . .
O11 O 0.3507(2) 0.80604(19) 0.46218(11) 0.0356(3) Uani 1 1 d . . . . .
C13 C 0.1785(4) 0.7066(3) 0.43408(17) 0.0385(4) Uani 1 1 d . . . . .
H13A H 0.0187 0.8166 0.4150 0.046 Uiso 1 1 calc R U . . .
H13B H 0.1424 0.6191 0.5157 0.046 Uiso 1 1 calc R U . . .
C14 C 0.2815(3) 0.5674(3) 0.31263(16) 0.0325(4) Uani 1 1 d . . . . .
H14A H 0.4318 0.4493 0.3358 0.039 Uiso 1 1 calc R U . . .
H14B H 0.1538 0.5051 0.2942 0.039 Uiso 1 1 calc R U . . .
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'
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 2_665 .
N1 Co1 N11 88.23(5) 2_665 2_665
N1 Co1 N11 91.77(5) . 2_665
N1 Co1 N11 91.77(5) 2_665 .
N1 Co1 N11 88.23(5) . .
N11 Co1 N11 180.00(7) 2_665 .
N1 Co1 S1 87.68(4) 2_665 2_565
N1 Co1 S1 92.32(4) . 2_565
N11 Co1 S1 90.73(3) 2_665 2_565
N11 Co1 S1 89.27(3) . 2_565
N1 Co1 S1 92.32(4) 2_665 1_655
N1 Co1 S1 87.68(4) . 1_655
N11 Co1 S1 89.27(3) 2_665 1_655
N11 Co1 S1 90.73(3) . 1_655
S1 Co1 S1 180.0 2_565 1_655
C1 N1 Co1 165.36(11) . .
N1 C1 S1 178.84(13) . .
C1 S1 Co1 100.72(5) . 1_455
C11 N11 C14 108.36(12) . .
C11 N11 Co1 114.20(9) . .
C14 N11 Co1 116.57(9) . .
N11 C11 C12 113.13(13) . .
O11 C12 C11 111.37(13) . .
C13 O11 C12 109.55(12) . .
O11 C13 C14 111.42(14) . .
N11 C14 C13 112.88(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.0631(12) 2_665
Co1 N1 2.0631(12) .
Co1 N11 2.2182(12) 2_665
Co1 N11 2.2183(12) .
Co1 S1 2.5820(4) 2_565
Co1 S1 2.5820(4) 1_655
N1 C1 1.152(2) .
C1 S1 1.6444(15) .
S1 Co1 2.5820(4) 1_455
N11 C11 1.4799(19) .
N11 C14 1.4864(19) .
C11 C12 1.510(2) .
C12 O11 1.4249(19) .
O11 C13 1.419(2) .
C13 C14 1.513(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N11 H11A S1 0.91 2.98 3.8478(13) 159.0 1_565
C12 H12A O11 0.99 2.52 3.397(2) 147.3 2_676
C14 H14A S1 0.99 2.90 3.5520(18) 124.0 1_655
C14 H14B N1 0.99 2.56 3.093(2) 113.4 .
