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#$Date: 2019-02-05 01:11:11 +0200 (Tue, 05 Feb 2019) $
#$Revision: 213484 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/29/7122932.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_7122932
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 S1.5 Se0.5'
_chemical_formula_weight         515.06
_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-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                 107.661(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3427(5)
_cell_length_b                   13.0507(4)
_cell_length_c                   14.9969(6)
_cell_measurement_reflns_used    13360
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.002
_cell_measurement_theta_min      2.331
_cell_volume                     2301.86(15)
_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  0.0336
_diffrn_reflns_av_unetI/netI     0.0205
_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            13360
_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         28.002
_diffrn_reflns_theta_min         2.331
_exptl_absorpt_coefficient_mu    1.697
_exptl_absorpt_correction_T_max  0.8030
_exptl_absorpt_correction_T_min  0.6906
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-red and X-Shape(STOE, 1998)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0035(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2772
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0455
_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)+(0.0560P)²+2.5422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2305
_reflns_number_total             2772
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc09392j2.cif
_cod_data_source_block           mpy97f
_cod_original_formula_sum        'C22 H20 Co N6 S1.50 Se0.50'
_cod_database_code               7122932
_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 0.04365(18) Uani 1 2 d S . P . .
N1 N 0.61256(19) 0.16957(19) 0.51925(17) 0.0513(5) Uani 1 1 d . . . . .
C1 C 0.5336(2) 0.1595(2) 0.54498(18) 0.0467(6) Uani 1 1 d . . . . .
S1 S 0.4313(3) 0.1453(5) 0.5897(5) 0.0508(7) Uani 0.748(3) 1 d . . P A 1
Se1 Se 0.4055(4) 0.1496(6) 0.5779(5) 0.0463(8) Uani 0.252(3) 1 d . . P A 2
N11 N 0.63476(19) 0.37681(18) 0.43820(16) 0.0483(5) Uani 1 1 d . . . . .
C11 C 0.6672(3) 0.4745(2) 0.4514(2) 0.0558(7) Uani 1 1 d . . . . .
H11 H 0.7443 0.4885 0.4852 0.067 Uiso 1 1 calc R U . . .
C12 C 0.5954(3) 0.5564(3) 0.4187(2) 0.0645(8) Uani 1 1 d . . . . .
H12 H 0.6221 0.6248 0.4307 0.077 Uiso 1 1 calc R U . . .
C13 C 0.4839(3) 0.5363(3) 0.3682(2) 0.0679(9) Uani 1 1 d . . . . .
H13 H 0.4321 0.5907 0.3445 0.082 Uiso 1 1 calc R U . . .
C14 C 0.4493(3) 0.4367(3) 0.3528(2) 0.0668(8) Uani 1 1 d . . . . .
H14 H 0.3732 0.4210 0.3176 0.080 Uiso 1 1 calc R U . . .
C15 C 0.5259(2) 0.3591(3) 0.3887(2) 0.0568(7) Uani 1 1 d . . . . .
H15 H 0.5006 0.2902 0.3780 0.068 Uiso 1 1 calc R U . . .
N21 N 0.78856(18) 0.31283(18) 0.64299(15) 0.0470(5) Uani 1 1 d . . . . .
C21 C 0.8435(2) 0.4021(2) 0.6664(2) 0.0530(6) Uani 1 1 d . . . . .
H21 H 0.8698 0.4361 0.6209 0.064 Uiso 1 1 calc R U . . .
C22 C 0.8638(3) 0.4473(3) 0.7535(2) 0.0587(7) Uani 1 1 d . . . . .
H22 H 0.9008 0.5118 0.7664 0.070 Uiso 1 1 calc R U . . .
C23 C 0.8296(3) 0.3974(3) 0.8209(2) 0.0629(8) Uani 1 1 d . . . . .
H23 H 0.8435 0.4260 0.8816 0.075 Uiso 1 1 calc R U . . .
C24 C 0.7742(3) 0.3043(3) 0.7982(2) 0.0639(8) Uani 1 1 d . . . . .
H24 H 0.7496 0.2677 0.8434 0.077 Uiso 1 1 calc R U . . .
C25 C 0.7553(2) 0.2653(2) 0.7097(2) 0.0544(7) Uani 1 1 d . . . . .
H25 H 0.7167 0.2016 0.6950 0.065 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 89.30(9) 7_656 7_656
N1 Co1 N11 90.70(9) . 7_656
N1 Co1 N11 90.70(9) 7_656 .
N1 Co1 N11 89.30(9) . .
N11 Co1 N11 180.00(10) 7_656 .
N1 Co1 N21 90.16(9) 7_656 .
N1 Co1 N21 89.84(9) . .
N11 Co1 N21 87.06(8) 7_656 .
N11 Co1 N21 92.94(8) . .
N1 Co1 N21 89.84(9) 7_656 7_656
N1 Co1 N21 90.16(9) . 7_656
N11 Co1 N21 92.94(8) 7_656 7_656
N11 Co1 N21 87.06(8) . 7_656
N21 Co1 N21 180.00(12) . 7_656
C1 N1 Co1 154.6(2) . .
N1 C1 S1 175.1(3) . .
N1 C1 Se1 175.8(3) . .
C11 N11 C15 116.8(3) . .
C11 N11 Co1 122.07(19) . .
C15 N11 Co1 121.0(2) . .
N11 C11 C12 123.8(3) . .
C11 C12 C13 118.3(3) . .
C14 C13 C12 118.8(3) . .
C13 C14 C15 119.4(3) . .
N11 C15 C14 122.8(3) . .
C21 N21 C25 116.8(3) . .
C21 N21 Co1 121.34(19) . .
C25 N21 Co1 121.8(2) . .
N21 C21 C22 123.3(3) . .
C23 C22 C21 119.0(3) . .
C22 C23 C24 118.3(3) . .
C25 C24 C23 119.3(3) . .
N21 C25 C24 123.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.088(2) 7_656
Co1 N1 2.088(2) .
Co1 N11 2.196(2) 7_656
Co1 N11 2.196(2) .
Co1 N21 2.209(2) .
Co1 N21 2.209(2) 7_656
N1 C1 1.160(4) .
C1 S1 1.610(6) .
C1 Se1 1.798(7) .
N11 C11 1.333(4) .
N11 C15 1.344(4) .
C11 C12 1.380(4) .
C12 C13 1.381(5) .
C13 C14 1.365(5) .
C14 C15 1.378(4) .
N21 C21 1.340(4) .
N21 C25 1.343(4) .
C21 C22 1.386(4) .
C22 C23 1.372(5) .
C23 C24 1.385(5) .
C24 C25 1.374(4) .
