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_7122934
_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 S0.64 Se1.36'
_chemical_formula_weight         555.04
_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
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_cell_angle_gamma                90
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_cell_measurement_reflns_used    18308
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.004
_cell_measurement_theta_min      2.321
_cell_volume                     2328.38(10)
_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  0.0300
_diffrn_reflns_av_unetI/netI     0.0139
_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
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_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         28.004
_diffrn_reflns_theta_min         2.321
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_exptl_absorpt_correction_T_max  0.7177
_exptl_absorpt_correction_T_min  0.5225
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_exptl_absorpt_process_details   'X-red and X-Shape(STOE, 1998)'
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_exptl_crystal_description       block
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2810
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_refine_ls_restrained_S_all      1.090
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+1.6422P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
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_reflns_number_gt                2523
_reflns_number_total             2810
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           mpy33f
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_shelx_res_checksum              74516