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_7059150
_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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C20 H32 B2 Rh2 Se7, 0.5(C6 H14)'
_chemical_formula_sum            'C23 H39 B2 Rh2 Se7'
_chemical_formula_weight         1095.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-08-08 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.4609
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_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
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_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
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_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
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_diffrn_radiation_monochromator  'multilayer monochromator'
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_exptl_absorpt_coefficient_mu    9.331
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
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_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1982P)^2^+69.7272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.3257
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_reflns_number_gt                4707
_reflns_number_total             7049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9nj05117a2.cif
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_cod_depositor_comments
;Adding full bibliography for 7059145--7059151.cif.

 Adding full bibliography for 7059145--7059151.cif.
;
_cod_original_cell_volume        3088.7(7)
_cod_original_sg_symbol_H-M      'P 21/n'
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