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_7702994
_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_moiety         '3(C34 H66 Co N4 O6 S2 Si2), 2(H2 O), C H4 O'
_chemical_formula_sum            'C103 H206 Co3 N12 O21 S6 Si6'
_chemical_formula_weight         2486.48
_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             2017-11-29T21:35:36-00:00
_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                70.174(19)
_cell_angle_beta                 79.49(3)
_cell_angle_gamma                82.11(3)
_cell_formula_units_Z            2
_cell_length_a                   15.779(6)
_cell_length_b                   21.493(5)
_cell_length_c                   22.043(6)
_cell_measurement_reflns_used    5335
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      2.2
_cell_volume                     6892(4)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
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_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.943
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
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;
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
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_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.233
_refine_diff_density_max         1.036
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.08
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.85
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0544P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1048
_reflns_Friedel_coverage         0
_reflns_number_gt                16022
_reflns_number_total             26627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03722e2.cif
_cod_data_source_block           darkowal_3_sqd
_cod_depositor_comments
'Adding full bibliography for 7702994--7702998.cif.'
_cod_original_cell_volume        6891(4)
_cod_database_code               7702994