#------------------------------------------------------------------------------
#$Date: 2019-02-05 01:11:11 +0200 (Tue, 05 Feb 2019) $
#$Revision: 213484 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/29/7122936.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_7122936
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 S0.68 Se1.32'
_chemical_formula_weight         553.40
_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                 108.244(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3922(7)
_cell_length_b                   13.1777(4)
_cell_length_c                   15.0173(8)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.000
_cell_measurement_theta_min      2.320
_cell_volume                     2329.1(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.994
_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  0.0401
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_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            9945
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.320
_exptl_absorpt_coefficient_mu    2.882
_exptl_absorpt_correction_T_max  0.7185
_exptl_absorpt_correction_T_min  0.4795
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-red and X-Shape(STOE, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       block
_exptl_crystal_F_000             1107
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0345
_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)+(0.0313P)²+2.9280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2414
_reflns_number_total             2797
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc09392j2.cif
_cod_data_source_block           mpy33fa
_cod_database_code               7122936
_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 0.03114(13) Uani 1 2 d S . P . .
N1 N 0.61348(16) 0.17031(16) 0.51950(14) 0.0380(4) Uani 1 1 d . . . . .
C1 C 0.53442(19) 0.16070(17) 0.54417(14) 0.0338(4) Uani 1 1 d . . . . .
S1 S 0.4226(11) 0.1558(8) 0.5996(6) 0.0335(11) Uani 0.339(3) 1 d . . P A 1
Se1 Se 0.4149(2) 0.14818(19) 0.58032(14) 0.0417(4) Uani 0.661(3) 1 d . . P A 2
N11 N 0.63384(16) 0.37475(15) 0.43740(13) 0.0350(4) Uani 1 1 d . . . . .
C11 C 0.6665(2) 0.47187(19) 0.44973(18) 0.0436(6) Uani 1 1 d . . . . .
H11 H 0.7437 0.4861 0.4830 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5939(3) 0.5526(2) 0.4167(2) 0.0515(6) Uani 1 1 d . . . . .
H12 H 0.6205 0.6205 0.4278 0.062 Uiso 1 1 calc R U . . .
C13 C 0.4821(3) 0.5326(2) 0.3673(2) 0.0545(7) Uani 1 1 d . . . . .
H13 H 0.4299 0.5864 0.3438 0.065 Uiso 1 1 calc R U . . .
C14 C 0.4475(2) 0.4332(2) 0.3526(2) 0.0542(7) Uani 1 1 d . . . . .
H14 H 0.3711 0.4173 0.3181 0.065 Uiso 1 1 calc R U . . .
C15 C 0.5250(2) 0.3569(2) 0.38861(18) 0.0441(5) Uani 1 1 d . . . . .
H15 H 0.5001 0.2885 0.3783 0.053 Uiso 1 1 calc R U . . .
N21 N 0.78880(16) 0.31362(15) 0.64260(13) 0.0346(4) Uani 1 1 d . . . . .
C21 C 0.8435(2) 0.40210(19) 0.66542(17) 0.0400(5) Uani 1 1 d . . . . .
H21 H 0.8697 0.4351 0.6198 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8640(2) 0.4482(2) 0.75222(18) 0.0462(6) Uani 1 1 d . . . . .
H22 H 0.9013 0.5121 0.7648 0.055 Uiso 1 1 calc R U . . .
C23 C 0.8294(2) 0.3998(2) 0.81950(18) 0.0495(6) Uani 1 1 d . . . . .
H23 H 0.8431 0.4291 0.8799 0.059 Uiso 1 1 calc R U . . .
C24 C 0.7742(2) 0.3077(2) 0.79768(18) 0.0497(6) Uani 1 1 d . . . . .
H24 H 0.7494 0.2725 0.8430 0.060 Uiso 1 1 calc R U . . .
C25 C 0.7555(2) 0.2674(2) 0.70920(17) 0.0417(5) Uani 1 1 d . . . . .
H25 H 0.7174 0.2041 0.6949 0.050 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 90.85(8) 7_656 .
N1 Co1 N11 89.15(8) . .
N1 Co1 N11 89.15(8) 7_656 7_656
N1 Co1 N11 90.85(8) . 7_656
N11 Co1 N11 180.00(7) . 7_656
N1 Co1 N21 90.29(7) 7_656 .
N1 Co1 N21 89.71(7) . .
N11 Co1 N21 92.61(7) . .
N11 Co1 N21 87.39(7) 7_656 .
N1 Co1 N21 89.71(7) 7_656 7_656
N1 Co1 N21 90.29(7) . 7_656
N11 Co1 N21 87.39(7) . 7_656
N11 Co1 N21 92.61(7) 7_656 7_656
N21 Co1 N21 180.0 . 7_656
C1 N1 Co1 154.65(19) . .
N1 C1 Se1 179.1(2) . .
N1 C1 S1 171.1(4) . .
C11 N11 C15 116.9(2) . .
C11 N11 Co1 121.90(16) . .
C15 N11 Co1 121.09(17) . .
N11 C11 C12 123.5(3) . .
C13 C12 C11 118.6(3) . .
C14 C13 C12 118.7(3) . .
C13 C14 C15 119.2(3) . .
N11 C15 C14 123.0(3) . .
C21 N21 C25 117.0(2) . .
C21 N21 Co1 121.21(15) . .
C25 N21 Co1 121.74(17) . .
N21 C21 C22 123.4(2) . .
C23 C22 C21 118.7(3) . .
C22 C23 C24 118.6(2) . .
C25 C24 C23 119.2(2) . .
N21 C25 C24 123.0(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.0882(19) 7_656
Co1 N1 2.0883(19) .
Co1 N11 2.1934(19) .
Co1 N11 2.1934(19) 7_656
Co1 N21 2.2081(18) .
Co1 N21 2.2081(18) 7_656
N1 C1 1.158(3) .
C1 Se1 1.738(4) .
C1 S1 1.828(12) .
N11 C11 1.337(3) .
N11 C15 1.339(3) .
C11 C12 1.381(4) .
C12 C13 1.376(4) .
C13 C14 1.374(5) .
C14 C15 1.379(4) .
N21 C21 1.338(3) .
N21 C25 1.342(3) .
C21 C22 1.388(3) .
C22 C23 1.372(4) .
C23 C24 1.382(4) .
C24 C25 1.381(4) .
