#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/29/7122934.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_7122934
loop_
_publ_author_name
'Neumann, Tristan'
'Rams, Michał'
'Tomkowicz, Zbigniew'
'Jess, Inke'
'Nather, Christian'
_publ_section_title
;
 Tuning of the exchange interaction and the Curie temperature by mixed
 crystal formation of the bridging anionic ligands
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC09392J
_journal_year                    2019
_chemical_formula_sum            'C22 H20 Co N6 S0.64 Se1.36'
_chemical_formula_weight         555.04
_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-2014
_audit_update_record
;
2018-11-19 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.230(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3895(3)
_cell_length_b                   13.1754(3)
_cell_length_c                   15.0176(4)
_cell_measurement_reflns_used    18308
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.004
_cell_measurement_theta_min      2.321
_cell_volume                     2328.38(10)
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_collection       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg)'
_computing_publication_material  'XCIF (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.998
_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  0.0300
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18308
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.004
_diffrn_reflns_theta_min         2.321
_exptl_absorpt_coefficient_mu    2.934
_exptl_absorpt_correction_T_max  0.7177
_exptl_absorpt_correction_T_min  0.5225
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-red and X-Shape(STOE, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       block
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0346
_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)+(0.0530P)²+1.6422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0913
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2523
_reflns_number_total             2810
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc09392j2.cif
_cod_data_source_block           mpy33f
_cod_database_code               7122934
_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           2014-3
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.7500 0.2500 0.5000 0.03512(13) Uani 1 2 d S . P . .
N1 N 0.61360(15) 0.17015(15) 0.51964(14) 0.0421(4) Uani 1 1 d . . . . .
C1 C 0.53459(18) 0.16060(15) 0.54418(15) 0.0381(4) Uani 1 1 d . . . . .
S1 S 0.4302(10) 0.1447(8) 0.5928(8) 0.0488(17) Uani 0.320(3) 1 d . . P A 1
Se1 Se 0.41337(19) 0.15043(12) 0.58185(14) 0.0461(3) Uani 0.680(3) 1 d . . P A 2
N11 N 0.63383(15) 0.37470(14) 0.43716(13) 0.0394(4) Uani 1 1 d . . . . .
C11 C 0.6665(2) 0.47162(18) 0.44966(17) 0.0474(5) Uani 1 1 d . . . . .
H11 H 0.7438 0.4859 0.4830 0.057 Uiso 1 1 calc R U . . .
C12 C 0.5935(2) 0.5525(2) 0.41653(19) 0.0554(6) Uani 1 1 d . . . . .
H12 H 0.6202 0.6204 0.4278 0.067 Uiso 1 1 calc R U . . .
C13 C 0.4819(2) 0.5328(2) 0.3670(2) 0.0593(7) Uani 1 1 d . . . . .
H13 H 0.4298 0.5866 0.3435 0.071 Uiso 1 1 calc R U . . .
C14 C 0.4472(2) 0.4331(2) 0.3524(2) 0.0580(6) Uani 1 1 d . . . . .
H14 H 0.3708 0.4171 0.3179 0.070 Uiso 1 1 calc R U . . .
C15 C 0.5249(2) 0.35674(18) 0.38849(18) 0.0483(5) Uani 1 1 d . . . . .
H15 H 0.4999 0.2883 0.3783 0.058 Uiso 1 1 calc R U . . .
N21 N 0.78878(14) 0.31368(14) 0.64244(12) 0.0382(4) Uani 1 1 d . . . . .
C21 C 0.84325(19) 0.40207(18) 0.66531(16) 0.0442(5) Uani 1 1 d . . . . .
H21 H 0.8694 0.4351 0.6197 0.053 Uiso 1 1 calc R U . . .
C22 C 0.8638(2) 0.4483(2) 0.75208(17) 0.0501(5) Uani 1 1 d . . . . .
H22 H 0.9010 0.5122 0.7644 0.060 Uiso 1 1 calc R U . . .
C23 C 0.8295(2) 0.4003(2) 0.81967(17) 0.0534(6) Uani 1 1 d . . . . .
H23 H 0.8431 0.4298 0.8799 0.064 Uiso 1 1 calc R U . . .
C24 C 0.7746(2) 0.3078(2) 0.79769(18) 0.0543(6) Uani 1 1 d . . . . .
H24 H 0.7501 0.2724 0.8430 0.065 Uiso 1 1 calc R U . . .
C25 C 0.7558(2) 0.26748(19) 0.70936(17) 0.0454(5) Uani 1 1 d . . . . .
H25 H 0.7177 0.2041 0.6952 0.054 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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 90.74(7) 7_656 .
N1 Co1 N11 89.26(7) . .
N1 Co1 N11 89.26(7) 7_656 7_656
N1 Co1 N11 90.74(7) . 7_656
N11 Co1 N11 180.0 . 7_656
N1 Co1 N21 89.71(7) 7_656 7_656
N1 Co1 N21 90.29(7) . 7_656
N11 Co1 N21 87.31(7) . 7_656
N11 Co1 N21 92.69(7) 7_656 7_656
N1 Co1 N21 90.29(7) 7_656 .
N1 Co1 N21 89.71(7) . .
N11 Co1 N21 92.69(7) . .
N11 Co1 N21 87.31(7) 7_656 .
N21 Co1 N21 180.00(4) 7_656 .
C1 N1 Co1 154.62(18) . .
N1 C1 S1 173.2(4) . .
N1 C1 Se1 178.1(2) . .
C11 N11 C15 117.1(2) . .
C11 N11 Co1 121.78(15) . .
C15 N11 Co1 121.06(15) . .
N11 C11 C12 123.4(2) . .
C13 C12 C11 118.8(2) . .
C12 C13 C14 118.5(2) . .
C13 C14 C15 119.2(2) . .
N11 C15 C14 123.0(2) . .
C21 N21 C25 116.8(2) . .
C21 N21 Co1 121.33(15) . .
C25 N21 Co1 121.88(16) . .
N21 C21 C22 123.6(2) . .
C23 C22 C21 119.0(2) . .
C22 C23 C24 118.2(2) . .
C25 C24 C23 119.4(2) . .
N21 C25 C24 123.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.0884(18) 7_656
Co1 N1 2.0885(18) .
Co1 N11 2.1935(18) .
Co1 N11 2.1935(18) 7_656
Co1 N21 2.2062(18) 7_656
Co1 N21 2.2063(18) .
N1 C1 1.156(3) .
C1 S1 1.686(11) .
C1 Se1 1.768(3) .
N11 C11 1.335(3) .
N11 C15 1.340(3) .
C11 C12 1.386(3) .
C12 C13 1.375(4) .
C13 C14 1.377(4) .
C14 C15 1.380(3) .
N21 C21 1.336(3) .
N21 C25 1.343(3) .
C21 C22 1.388(3) .
C22 C23 1.371(4) .
C23 C24 1.386(4) .
C24 C25 1.379(4) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139181960
