Bonding modes of stanna-closo-dodecaborate: eta1(Sn) to eta3(BH) rearrangement reactions in zwitterionic stanna-closo-dodecaborate ruthenium complexes.
Gädt, Torben; Eichele, Klaus; Wesemann, Lars; Dalton transactions (Cambridge, England : 2003)  (2006) 2706–2713; doi:10.1039/b517138e

data_7007078
_publ_section_title
;
 Bonding modes of stanna-closo-dodecaborate: eta1(Sn) to eta3(BH)
 rearrangement reactions in zwitterionic stanna-closo-dodecaborate
 ruthenium complexes.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2706
_journal_page_last               2713
_journal_paper_doi               10.1039/b517138e
_journal_year                    2006
_chemical_formula_moiety         'C34 H48 B11 N3 P2 Ru Sn, 2(C2 H3 N)'
_chemical_formula_sum            'C38 H54 B11 N5 P2 Ru Sn'
_chemical_formula_weight         981.47
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.119(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9636(17)
_cell_length_b                   13.7974(14)
_cell_length_c                   26.532(4)
_cell_measurement_reflns_used    7996
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      48.2
_cell_measurement_theta_min      4.3
_cell_volume                     4656.5(11)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 and WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_measurement_method       /w
_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  0.0705
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40704
_diffrn_reflns_theta_full        24.09
_diffrn_reflns_theta_max         24.09
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  0.9230
_exptl_absorpt_correction_T_min  0.7990
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Red and X-Shape (Stoe & Cie, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.552
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         7343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+2.0696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                5787
_reflns_number_total             7343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b517138e.txt
_cod_data_source_block           tg_2604
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4656.5(10)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7007078