Structural, magnetic and spectral properties of tetrahedral cobalt(ii) silanethiolates: a variety of structures and manifestation of field-induced slow magnetic relaxation.
Kowalkowska-Zedler, D; Dołęga, A; Nedelko, N.; Łyszczek, R; Aleshkevych, P.; Demchenko, I.; Łuczak, J; Slawska-Waniewska, A; Pladzyk, A.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 697–710; doi:10.1039/c9dt03722e

data_7702995
_publ_section_title
;
 Structural, magnetic and spectral properties of tetrahedral cobalt(ii)
 silanethiolates: a variety of structures and manifestation of
 field-induced slow magnetic relaxation.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              697
_journal_page_last               710
_journal_paper_doi               10.1039/c9dt03722e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C60 H124 Co2 N4 O12 S4 Si4'
_chemical_formula_weight         1452.08
_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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-02-18T20:34:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-01-29 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                104.97(5)
_cell_angle_beta                 94.60(4)
_cell_angle_gamma                99.97(6)
_cell_formula_units_Z            1
_cell_length_a                   9.182(5)
_cell_length_b                   14.081(13)
_cell_length_c                   16.395(7)
_cell_measurement_reflns_used    14799
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      2.47
_cell_volume                     1999(2)
_computing_cell_refinement
;
        X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
        X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        'STOE X-Area'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image
processing, for the correction and scaling of reflection intensities and
        for outlier rejection, version 1.77, Darmstadt 2016
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14827
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.47
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.8617
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
        Structure Analysis", published in
        F. R. Ahmed (Editor), "Crystallographic Computing",
        Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       needle
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         7741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+0.8147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1117
_reflns_Friedel_coverage         0
_reflns_number_gt                6270
_reflns_number_total             7741
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03722e2.cif
_cod_data_source_block           aplado_25
_cod_depositor_comments
'Adding full bibliography for 7702994--7702998.cif.'
_cod_database_code               7702995
_shelx_res_checksum              31006