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_7241015
_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         'C34 H76 Co N2 O6 S2 Si2'
_chemical_formula_sum            'C34 H76 Co N2 O6 S2 Si2'
_chemical_formula_weight         788.19
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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             2017-05-15
_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                90
_cell_angle_beta                 107.496(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.4655(11)
_cell_length_b                   10.0373(2)
_cell_length_c                   27.9753(8)
_cell_measurement_reflns_used    14533
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.53
_cell_measurement_theta_min      2.63
_cell_measurement_wavelength     0.71073
_cell_volume                     8962.3(5)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0217
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            32937
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         2.504
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  0.8975
_exptl_absorpt_correction_T_min  0.7918
_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    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0349P)^2^+8.8370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0685
_reflns_Friedel_coverage         0
_reflns_number_gt                7723
_reflns_number_total             8322
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra06036d2.cif
_cod_data_source_block           ap2_2017
_cod_depositor_comments
'Adding full bibliography for 7241013--7241015.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7241015