Facile two-electron reduction of a closo-rhodathiadecaborane.
Luaces, Susana; Bould, Jonathan; Macías, Ramón; Sancho, Rodrigo; Lahoz, Fernando J.; Oro, Luis A.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 11627–11634; doi:10.1039/c2dt31465g

data_7020408
_publ_section_title
;
 Facile two-electron reduction of a closo-rhodathiadecaborane.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11627
_journal_page_last               11634
_journal_paper_doi               10.1039/c2dt31465g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C36 H38 B8 Cl P2 Rh S, 0.25 (C6 H14)'
_chemical_formula_sum            'C37.5 H41.5 B8 Cl P2 Rh S'
_chemical_formula_weight         811.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.635(5)
_cell_angle_beta                 88.279(5)
_cell_angle_gamma                66.756(5)
_cell_formula_units_Z            2
_cell_length_a                   10.827(4)
_cell_length_b                   11.101(4)
_cell_length_c                   18.429(7)
_cell_measurement_reflns_used    2567
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.831
_cell_measurement_theta_min      2.2685
_cell_volume                     1955.5(13)
_computing_cell_refinement       'APEX2 v. 2009.7 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 v. 2009.7 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 v. 2009.7 (Bruker AXS, 2008)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker APEX DUO system'
_diffrn_measurement_method       '\w rotations with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_sigmaI/netI    0.1482
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20752
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.37
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.9736
_exptl_absorpt_correction_T_min  0.6699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             829
_exptl_crystal_size_max          0.072
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.045
_refine_diff_density_max         2.573
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         9725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0672
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0802P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1410
_refine_ls_wR_factor_ref         0.1633
_reflns_number_gt                5313
_reflns_number_total             9725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31465g.txt
_cod_data_source_block           compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1955.5(12)
_cod_original_formula_sum        'C37.50 H41.50 B8 Cl P2 Rh S'
_cod_database_code               7020408