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_7122935
_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
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_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
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_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/[\s^2^(Fo^2^)+(0.0239P)^2^+1.5503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2431
_reflns_number_total             2792
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           mpy32fa
_cod_database_code               7122935
_shelxl_version_number           2014-3
_shelx_res_checksum              14130