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_7702996
_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            'C35.5 H66 Co N4 O7.5 S2 Si2'
_chemical_formula_weight         848.15
_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             2018-01-09T14:35:32-00:00
_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                99.29(5)
_cell_angle_beta                 101.10(6)
_cell_angle_gamma                108.21(6)
_cell_formula_units_Z            2
_cell_length_a                   9.556(9)
_cell_length_b                   13.484(7)
_cell_length_c                   20.611(14)
_cell_measurement_reflns_used    1045
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      2.19
_cell_volume                     2405(3)
_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 0.979
_diffrn_measured_fraction_theta_max 0.98
_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  0.0401
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.98
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18030
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.98
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.452
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.9301
_exptl_absorpt_correction_T_min  0.7991
_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    1.171
_exptl_crystal_description       plate
_exptl_crystal_F_000             908
_refine_diff_density_max         1.671
_refine_diff_density_min         -1.626
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         9265
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0664
_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^)+(0.0740P)^2^+7.0490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1766
_reflns_Friedel_coverage         0
_reflns_number_gt                7381
_reflns_number_total             9265
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03722e2.cif
_cod_data_source_block           dk_10
_cod_depositor_comments
'Adding full bibliography for 7702994--7702998.cif.'
_cod_original_formula_sum        'C35.50 H66 Co N4 O7.50 S2 Si2'
_cod_database_code               7702996
_shelx_res_checksum              4627