Synthesis and study of C-substituted methylthio derivatives of cobalt bis(dicarbollide)
Stogniy, Marina Yu.; Kazheva, Olga N.; Chudak, Denis M.; Shilov, Gennady V.; Filippov, Oleg A.; Sivaev, Igor B.; Kravchenko, Andrey V.; Starodub, Vladimir A.; Buravov, Lev I.; Bregadze, Vladimir I.; Dyachenko, Oleg A.; RSC Advances 10 (2020) 2887–2896; doi:10.1039/C9RA08551C

data_7239765
_publ_section_title
;
 Synthesis and study of C-substituted methylthio derivatives of cobalt
 bis(dicarbollide)
;
_journal_issue                   5
_journal_name_full               'RSC Advances'
_journal_page_first              2887
_journal_page_last               2896
_journal_paper_doi               10.1039/C9RA08551C
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'C16 H34 B18 Co S10'
_chemical_formula_weight         800.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2412cn
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-21 deposited with the CCDC.	2019-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.682(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_c                   18.8696(6)
_cell_measurement_reflns_used    6494
_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      3.0336
_cell_volume                     6717.9(4)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_measurement_device_type  'Xcalibur, Eos'
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_unetI/netI     0.0405
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_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20623
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.861
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.678
_diffrn_reflns_theta_min         3.040
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       plates
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         9776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+4.3300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7827
_reflns_number_total             9776
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra08551c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7239765.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7239765
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              95955