Homometallic Cubane Clusters: Participation of Three-Coordinated Hydrogen in 60-Valence Electron Cubane Core.
Yuvaraj, K.; Roy, Dipak Kumar; Mondal, Bijan; Varghese, Babu; Ghosh, Sundargopal; Inorganic chemistry 54 (2015) 8673–8678; doi:10.1021/acs.inorgchem.5b01298

data_4346320
_publ_section_title
;
 Homometallic Cubane Clusters: Participation of Three-Coordinated Hydrogen
 in 60-Valence Electron Cubane Core.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8673
_journal_page_last               8678
_journal_paper_doi               10.1021/acs.inorgchem.5b01298
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C49 H72 B4 Cl4 O7 Ru7'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
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_atom_sites_solution_hydrogens   mixed
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_cell_angle_alpha                90
_cell_angle_beta                 96.599(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.4692(4)
_cell_length_b                   15.5254(4)
_cell_length_c                   43.1308(10)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      2.46
_cell_volume                     12285.5(5)
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_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker axs Kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -51
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_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 1.000
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_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         0.950
_exptl_absorpt_coefficient_mu    1.892
_exptl_absorpt_correction_T_max  0.6831
_exptl_absorpt_correction_T_min  0.6002
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_exptl_crystal_colour            brown
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_exptl_crystal_size_mid          0.200
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_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0325
_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^)+(0.0313P)^2^+51.6836P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
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_shelx_estimated_absorpt_t_max   0.703
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_shelx_res_checksum              51539
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