#------------------------------------------------------------------------------
#$Date: 2019-02-05 01:11:11 +0200 (Tue, 05 Feb 2019) $
#$Revision: 213484 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/29/7122933.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_7122933
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 S1.11 Se0.89'
_chemical_formula_weight         533.35
_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                 108.097(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3648(5)
_cell_length_b                   13.1112(4)
_cell_length_c                   15.0007(6)
_cell_measurement_reflns_used    16009
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.003
_cell_measurement_theta_min      2.327
_cell_volume                     2311.57(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  0.0588
_diffrn_reflns_av_unetI/netI     0.0272
_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       -18
_diffrn_reflns_number            16009
_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         28.003
_diffrn_reflns_theta_min         2.327
_exptl_absorpt_coefficient_mu    2.269
_exptl_absorpt_correction_T_max  0.7868
_exptl_absorpt_correction_T_min  0.4240
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-red and X-Shape(STOE, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0039(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0368
_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)+(0.0490P)²+2.0697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.0953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2485
_reflns_number_total             2786
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc09392j2.cif
_cod_data_source_block           mpy32f
_cod_database_code               7122933
_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 0.03344(15) Uani 1 2 d S . P . .
N1 N 0.61319(15) 0.17004(15) 0.51946(14) 0.0407(4) Uani 1 1 d . . . . .
C1 C 0.53373(18) 0.16013(16) 0.54468(14) 0.0364(4) Uani 1 1 d . . . . .
S1 S 0.4302(7) 0.1457(7) 0.5914(6) 0.0439(10) Uani 0.556(3) 1 d . . P A 1
Se1 Se 0.4113(4) 0.1500(3) 0.5804(3) 0.0421(6) Uani 0.444(3) 1 d . . P A 2
N11 N 0.63430(15) 0.37581(14) 0.43774(13) 0.0379(4) Uani 1 1 d . . . . .
C11 C 0.6669(2) 0.47309(18) 0.45082(18) 0.0455(5) Uani 1 1 d . . . . .
H11 H 0.7441 0.4873 0.4847 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5942(3) 0.5545(2) 0.4176(2) 0.0530(6) Uani 1 1 d . . . . .
H12 H 0.6208 0.6227 0.4291 0.064 Uiso 1 1 calc R U . . .
C13 C 0.4827(3) 0.5348(2) 0.3677(2) 0.0574(7) Uani 1 1 d . . . . .
H13 H 0.4306 0.5890 0.3443 0.069 Uiso 1 1 calc R U . . .
C14 C 0.4481(2) 0.4348(2) 0.3523(2) 0.0556(6) Uani 1 1 d . . . . .
H14 H 0.3718 0.4190 0.3172 0.067 Uiso 1 1 calc R U . . .
C15 C 0.5256(2) 0.3576(2) 0.38843(18) 0.0459(5) Uani 1 1 d . . . . .
H15 H 0.5006 0.2888 0.3778 0.055 Uiso 1 1 calc R U . . .
N21 N 0.78872(15) 0.31318(14) 0.64272(13) 0.0367(4) Uani 1 1 d . . . . .
C21 C 0.84348(19) 0.40213(18) 0.66589(17) 0.0423(5) Uani 1 1 d . . . . .
H21 H 0.8698 0.4356 0.6204 0.051 Uiso 1 1 calc R U . . .
C22 C 0.8637(2) 0.4478(2) 0.75271(18) 0.0486(5) Uani 1 1 d . . . . .
H22 H 0.9008 0.5121 0.7654 0.058 Uiso 1 1 calc R U . . .
C23 C 0.8294(2) 0.3987(2) 0.82037(18) 0.0529(6) Uani 1 1 d . . . . .
H23 H 0.8432 0.4278 0.8809 0.064 Uiso 1 1 calc R U . . .
C24 C 0.7745(2) 0.3063(2) 0.79811(18) 0.0526(6) Uani 1 1 d . . . . .
H24 H 0.7499 0.2704 0.8434 0.063 Uiso 1 1 calc R U . . .
C25 C 0.7555(2) 0.26621(19) 0.70937(17) 0.0436(5) Uani 1 1 d . . . . .
H25 H 0.7172 0.2026 0.6949 0.052 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 89.29(7) . .
N1 Co1 N11 90.72(7) 7_656 .
N1 Co1 N11 90.71(7) . 7_656
N1 Co1 N11 89.29(7) 7_656 7_656
N11 Co1 N11 180.0 . 7_656
N1 Co1 N21 90.35(7) . 7_656
N1 Co1 N21 89.65(7) 7_656 7_656
N11 Co1 N21 87.30(7) . 7_656
N11 Co1 N21 92.70(7) 7_656 7_656
N1 Co1 N21 89.65(7) . .
N1 Co1 N21 90.35(7) 7_656 .
N11 Co1 N21 92.70(7) . .
N11 Co1 N21 87.30(7) 7_656 .
N21 Co1 N21 180.0 7_656 .
C1 N1 Co1 154.70(18) . .
N1 C1 S1 174.1(4) . .
N1 C1 Se1 177.6(2) . .
C11 N11 C15 117.2(2) . .
C11 N11 Co1 121.95(15) . .
C15 N11 Co1 120.73(16) . .
N11 C11 C12 123.4(2) . .
C13 C12 C11 118.7(3) . .
C12 C13 C14 118.5(2) . .
C13 C14 C15 119.4(3) . .
N11 C15 C14 122.7(2) . .
C21 N21 C25 116.9(2) . .
C21 N21 Co1 121.27(15) . .
C25 N21 Co1 121.75(16) . .
N21 C21 C22 123.4(2) . .
C23 C22 C21 119.0(3) . .
C22 C23 C24 118.3(2) . .
C23 C24 C25 119.4(2) . .
N21 C25 C24 122.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.0862(18) .
Co1 N1 2.0863(18) 7_656
Co1 N11 2.1930(17) .
Co1 N11 2.1931(17) 7_656
Co1 N21 2.2050(18) 7_656
Co1 N21 2.2050(18) .
N1 C1 1.165(3) .
C1 S1 1.650(9) .
C1 Se1 1.760(5) .
N11 C11 1.334(3) .
N11 C15 1.339(3) .
C11 C12 1.385(3) .
C12 C13 1.373(4) .
C13 C14 1.376(4) .
C14 C15 1.383(3) .
N21 C21 1.339(3) .
N21 C25 1.343(3) .
C21 C22 1.384(3) .
C22 C23 1.375(4) .
C23 C24 1.379(4) .
C24 C25 1.382(4) .
