Novel tetrahedral cobalt(ii) silanethiolates: structures and magnetism
Kowalkowska-Zedler, Daria; Nedelko, Natalia; Kazimierczuk, Katarzyna; Aleshkevych, Pavlo; Łyszczek, Renata; Ślawska-Waniewska, Anna; Pladzyk, Agnieszka; RSC Advances 10 (2020) 29100–29108; doi:10.1039/D0RA06036D

data_7241013
_publ_section_title
;
 Novel tetrahedral cobalt(ii) silanethiolates: structures and magnetism
;
_journal_issue                   49
_journal_name_full               'RSC Advances'
_journal_page_first              29100
_journal_page_last               29108
_journal_paper_doi               10.1039/D0RA06036D
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C52 H124 Co2 N4 O12 S4 Si4, 4(C2 H3 N)'
_chemical_formula_sum            'C60 H136 Co2 N8 O12 S4 Si4'
_chemical_formula_weight         1520.22
_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   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2017-03-02
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-06-16 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                115.059(5)
_cell_angle_beta                 90.642(5)
_cell_angle_gamma                94.524(6)
_cell_formula_units_Z            1
_cell_length_a                   10.4910(7)
_cell_length_b                   14.8834(10)
_cell_length_c                   15.4659(10)
_cell_measurement_reflns_used    7438
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.47
_cell_measurement_theta_min      2.46
_cell_measurement_wavelength     0.71073
_cell_volume                     2178.1(3)
_computing_cell_refinement
;
        STOE  &  Cie  GmbH  (2015).X-Area 1.75
;
_computing_data_collection
;
        STOE  &  Cie  GmbH  (2015).X-Area 1.75
;
_computing_data_reduction
;
        STOE  &  Cie  GmbH  (2015).X-Area 1.75)
;
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_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 0.986
_diffrn_measured_fraction_theta_max 0.987
_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_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15922
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.49
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.9519
_exptl_absorpt_correction_T_min  0.8863
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
        Numerical  absorption  correction was  performed
        after the  optimization of  the  crystal-shape
        description due to Herrendorf?s method
        [Herrendorf, 1994]
        Herrendorf,  W. (1994).HABITUS, a program for the
        optimization  of  the  crystal description for
 the numerical absorption correction by means of
        suitable, psi scanned reflections;dissertation
        1994,Karlsruhe;extension 1998,Gie\&sen
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     427
_refine_ls_number_reflns         8003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1179P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.2017
_reflns_Friedel_coverage         0
_reflns_number_gt                5176
_reflns_number_total             8003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra06036d2.cif
_cod_data_source_block           ap1_2017
_cod_depositor_comments
'Adding full bibliography for 7241013--7241015.cif.'
_cod_database_code               7241013