New chemistry of 1,2-closo-P(2)B(10)H(10) and 1,2-closo-As(2)B(10)H(10); in silico and gas electron diffraction structures, and new metalladiphospha- and metalladiarsaboranes.
McLellan, R.; Boag, N. M.; Dodds, K.; Ellis, D.; Macgregor, S. A.; McKay, D.; Masters, S. L.; Noble-Eddy, R; Platt, N. P.; Rankin, D. W. H.; Robertson, H. E.; Rosair, G. M.; Welch, A. J.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 7181–7192; doi:10.1039/c1dt10540j

data_7016246
_publ_section_title
;
 New chemistry of 1,2-closo-P(2)B(10)H(10) and
 1,2-closo-As(2)B(10)H(10); in silico and gas electron diffraction
 structures, and new metalladiphospha- and metalladiarsaboranes.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7181
_journal_page_last               7192
_journal_paper_doi               10.1039/c1dt10540j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C10 H23 As2 B9 Ru'
_chemical_formula_sum            'C10 H23 As2 B9 Ru'
_chemical_formula_weight         491.48
_chemical_name_systematic
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?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.955(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.5722(11)
_cell_length_b                   7.7537(6)
_cell_length_c                   31.641(3)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      43.72
_cell_measurement_theta_min      2.58
_cell_volume                     3561.7(5)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            146417
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         46.76
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    4.553
_exptl_absorpt_correction_T_max  0.2632
_exptl_absorpt_correction_T_min  0.1052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         5.443
_refine_diff_density_min         -3.061
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         31924
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0345P)^2^+5.8157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                21095
_reflns_number_total             31924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10540j.txt
_cod_data_source_block           x82513_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7016246