#------------------------------------------------------------------------------
#$Date: 2019-02-05 01:11:11 +0200 (Tue, 05 Feb 2019) $
#$Revision: 213484 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/29/7122935.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_7122935
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 S0.98 Se1.02'
_chemical_formula_weight         539.33
_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                 108.016(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3704(5)
_cell_length_b                   13.1326(6)
_cell_length_c                   15.0005(6)
_cell_measurement_reflns_used    13979
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.994
_cell_measurement_theta_min      2.324
_cell_volume                     2317.43(17)
_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 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0629
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_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       -17
_diffrn_reflns_number            13979
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.994
_diffrn_reflns_theta_min         2.324
_exptl_absorpt_coefficient_mu    2.452
_exptl_absorpt_correction_T_max  0.8003
_exptl_absorpt_correction_T_min  0.4831
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-red and X-Shape(STOE, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       block
_exptl_crystal_F_000             1085
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0239P)²+1.5503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0676
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2431
_reflns_number_total             2792
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc09392j2.cif
_cod_data_source_block           mpy32fa
_cod_database_code               7122935
_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 0.02884(11) Uani 1 2 d S . P . .
N1 N 0.61346(14) 0.17007(13) 0.51949(12) 0.0359(4) Uani 1 1 d . . . . .
C1 C 0.53421(15) 0.16040(14) 0.54451(13) 0.0310(4) Uani 1 1 d . . . . .
S1 S 0.4283(10) 0.1468(7) 0.5916(7) 0.0428(14) Uani 0.494(2) 1 d . . P A 1
Se1 Se 0.4128(4) 0.1497(2) 0.5811(3) 0.0389(5) Uani 0.506(2) 1 d . . P A 2
N11 N 0.63426(13) 0.37556(12) 0.43765(12) 0.0330(3) Uani 1 1 d . . . . .
C11 C 0.66670(19) 0.47294(16) 0.45045(16) 0.0408(5) Uani 1 1 d . . . . .
H11 H 0.7439 0.4872 0.4840 0.049 Uiso 1 1 calc R U . . .
C12 C 0.5942(2) 0.55395(17) 0.41756(19) 0.0494(5) Uani 1 1 d . . . . .
H12 H 0.6210 0.6220 0.4291 0.059 Uiso 1 1 calc R U . . .
C13 C 0.4827(2) 0.5345(2) 0.36784(18) 0.0530(6) Uani 1 1 d . . . . .
H13 H 0.4308 0.5887 0.3445 0.064 Uiso 1 1 calc R U . . .
C14 C 0.4481(2) 0.4346(2) 0.35265(19) 0.0514(6) Uani 1 1 d . . . . .
H14 H 0.3718 0.4188 0.3177 0.062 Uiso 1 1 calc R U . . .
C15 C 0.52519(17) 0.35743(18) 0.38855(16) 0.0422(5) Uani 1 1 d . . . . .
H15 H 0.5001 0.2888 0.3781 0.051 Uiso 1 1 calc R U . . .
N21 N 0.78880(13) 0.31332(12) 0.64266(11) 0.0324(3) Uani 1 1 d . . . . .
C21 C 0.84347(17) 0.40199(16) 0.66581(15) 0.0376(4) Uani 1 1 d . . . . .
H21 H 0.8697 0.4354 0.6202 0.045 Uiso 1 1 calc R U . . .
C22 C 0.86392(19) 0.44780(19) 0.75253(16) 0.0445(5) Uani 1 1 d . . . . .
H22 H 0.9011 0.5119 0.7651 0.053 Uiso 1 1 calc R U . . .
C23 C 0.8295(2) 0.3990(2) 0.82007(16) 0.0475(5) Uani 1 1 d . . . . .
H23 H 0.8432 0.4281 0.8805 0.057 Uiso 1 1 calc R U . . .
C24 C 0.7744(2) 0.3067(2) 0.79805(16) 0.0476(5) Uani 1 1 d . . . . .
H24 H 0.7496 0.2711 0.8433 0.057 Uiso 1 1 calc R U . . .
C25 C 0.75585(18) 0.26670(17) 0.70942(15) 0.0396(4) Uani 1 1 d . . . . .
H25 H 0.7179 0.2031 0.6951 0.048 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 90.69(6) 7_656 .
N1 Co1 N11 89.31(6) . .
N1 Co1 N11 89.31(6) 7_656 7_656
N1 Co1 N11 90.69(6) . 7_656
N11 Co1 N11 180.00(5) . 7_656
N1 Co1 N21 90.21(6) 7_656 .
N1 Co1 N21 89.79(6) . .
N11 Co1 N21 92.73(6) . .
N11 Co1 N21 87.27(6) 7_656 .
N1 Co1 N21 89.79(6) 7_656 7_656
N1 Co1 N21 90.21(6) . 7_656
N11 Co1 N21 87.27(6) . 7_656
N11 Co1 N21 92.73(6) 7_656 7_656
N21 Co1 N21 180.0 . 7_656
C1 N1 Co1 154.55(16) . .
N1 C1 S1 174.3(4) . .
N1 C1 Se1 178.2(2) . .
C11 N11 C15 117.03(18) . .
C11 N11 Co1 122.05(14) . .
C15 N11 Co1 120.84(14) . .
N11 C11 C12 123.6(2) . .
C13 C12 C11 118.9(2) . .
C12 C13 C14 118.4(2) . .
C13 C14 C15 119.5(2) . .
N11 C15 C14 122.6(2) . .
C21 N21 C25 116.75(18) . .
C21 N21 Co1 121.39(13) . .
C25 N21 Co1 121.83(14) . .
N21 C21 C22 123.6(2) . .
C23 C22 C21 118.8(2) . .
C22 C23 C24 118.4(2) . .
C23 C24 C25 119.2(2) . .
N21 C25 C24 123.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.0846(16) 7_656
Co1 N1 2.0846(16) .
Co1 N11 2.1944(15) .
Co1 N11 2.1944(15) 7_656
Co1 N21 2.2059(16) .
Co1 N21 2.2059(16) 7_656
N1 C1 1.160(2) .
C1 S1 1.679(10) .
C1 Se1 1.756(4) .
N11 C11 1.336(3) .
N11 C15 1.344(3) .
C11 C12 1.380(3) .
C12 C13 1.374(4) .
C13 C14 1.377(4) .
C14 C15 1.381(3) .
N21 C21 1.337(3) .
N21 C25 1.340(3) .
C21 C22 1.384(3) .
C22 C23 1.373(4) .
C23 C24 1.380(4) .
C24 C25 1.381(3) .
