The range of antiferromagnetic coupling governs the conductivity: semiconducting behavior and ammonia gas sensing property of diamagnetic hexaradical-containing tetranuclear Co<sup>III</sup><sub>4</sub> cluster and its nonradical congener.
Sarkar, Prasenjit; Konch, Tukhar Jyoti; Kamilya, Tapas; Raidongia, Kalyan; Acharya, Somobrata; Mukherjee, Chandan; Chemical communications (Cambridge, England) 56 (2020) 15220–15223; doi:10.1039/d0cc04061d

data_7127509
_publ_section_title
;
 The range of antiferromagnetic coupling governs the conductivity:
 semiconducting behavior and ammonia gas sensing property of diamagnetic
 hexaradical-containing tetranuclear Co<sup>III</sup><sub>4</sub> cluster
 and its nonradical congener.
;
_journal_issue                   96
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              15220
_journal_page_last               15223
_journal_paper_doi               10.1039/d0cc04061d
_journal_volume                  56
_journal_year                    2020
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C120 H144 Co4 N6 O6 Se6'
_chemical_formula_sum            'C120 H144 Co4 N6 O6 Se6'
_chemical_formula_weight         2475.88
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-10-19 deposited with the CCDC.	2020-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                93.645(2)
_cell_angle_beta                 98.841(2)
_cell_angle_gamma                94.484(2)
_cell_formula_units_Z            2
_cell_length_a                   16.0226(4)
_cell_length_b                   17.1096(4)
_cell_length_c                   23.7566(6)
_cell_measurement_reflns_used    53008
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.32
_cell_volume                     6396.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0753
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44770
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.32
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.266
_exptl_absorpt_correction_T_max  0.581
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2532
_exptl_crystal_recrystallization_method 'chloroform acetonitrile mixutre'
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.324
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1315
_refine_ls_number_reflns         22498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                15520
_reflns_number_total             22498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc04061d2.cif
_cod_data_source_block           platon_sqd
_cod_depositor_comments
;

2025-03-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         618.97
_cod_original_formula_units_Z            8
_cod_original_formula_sum        'C30 H36 Co N1.50 O1.50 Se1.50'
_cod_database_code               7127509