Tuning of the exchange interaction and the Curie temperature by mixed crystal formation of the bridging anionic ligands
Neumann, Tristan; Rams, Michał; Tomkowicz, Zbigniew; Jess, Inke; Nather, Christian; Chemical Communications  (2019) –; doi:10.1039/C8CC09392J

data_7122933
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0490P)^2^+2.0697P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_cod_data_source_file            c8cc09392j2.cif
_cod_data_source_block           mpy32f
_cod_database_code               7122933
_shelxl_version_number           2014-3
_shelx_res_checksum              74345