A combined experimental and theoretical study of bimetallic bis- and tris-homocubane analogues
Joseph, Benson; Prakash, Rini; Pathak, Kriti; Roisnel, Thierry; Kahlal, Samia; Halet, Jean-François; Ghosh, Sundargopal; New Journal of Chemistry 44 (2020) 674–683; doi:10.1039/C9NJ05117A

data_7059148
_publ_section_title
;
 A combined experimental and theoretical study of bimetallic bis- and
 tris-homocubane analogues
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              674
_journal_page_last               683
_journal_paper_doi               10.1039/C9NJ05117A
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety
'0.83(C20 H33 B2 S6 Co2) + 0.17(C20 H31 B1 S7 Co2)'
_chemical_formula_sum            'C20 H33 B1.83 Co2 S6.17'
_chemical_formula_weight         608.94
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-11-19 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;
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_cell_measurement_theta_min      2.6387
_cell_volume                     2493.68(19)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
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_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
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_diffrn_detector                 '(CMOS) PHOTON 100'
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
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_diffrn_source                   'Incoatec microfocus sealed tube'
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_exptl_crystal_colour            black
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0276P)^2^+8.6578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2284
_reflns_number_total             2514
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05117a2.cif
_cod_data_source_block           sggkp7
_cod_depositor_comments
;Adding full bibliography for 7059145--7059151.cif.

 Adding full bibliography for 7059145--7059151.cif.
;
_cod_database_code               7059148
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