Sn-centred icosahedral Rh carbonyl clusters: synthesis and structural characterization and 13C-{103Rh} HMQC NMR studies.
Femoni, Cristina; Iapalucci, Maria Carmela; Longoni, Giuliano; Tiozzo, Cristina; Zacchini, Stefano; Heaton, Brian T.; Iggo, Jonathan A.; Dalton transactions (Cambridge, England : 2003)  (2007) 3914–3923; doi:10.1039/b708469b

data_7006047
_publ_section_title
;
 Sn-centred icosahedral Rh carbonyl clusters: synthesis and structural
 characterization and 13C-{103Rh} HMQC NMR studies.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3914
_journal_page_last               3923
_journal_paper_doi               10.1039/b708469b
_journal_year                    2007
_chemical_formula_sum            'C63 H86 N6 O27 Rh12 Sn'
_chemical_formula_weight         2712.99
_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                119.5250(10)
_cell_angle_beta                 98.200(2)
_cell_angle_gamma                95.354(2)
_cell_formula_units_Z            4
_cell_length_a                   13.3914(13)
_cell_length_b                   27.005(3)
_cell_length_c                   27.377(3)
_cell_measurement_reflns_used    6564
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.942
_cell_measurement_theta_min      2.302
_cell_volume                     8371.5(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            79268
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    2.664
_exptl_absorpt_correction_T_max  0.6907
_exptl_absorpt_correction_T_min  0.6178
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5248
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.178
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1964
_refine_ls_number_reflns         29261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0709
_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^)+(0.0311P)^2^+315.8418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1858
_refine_ls_wR_factor_ref         0.1929
_reflns_number_gt                23583
_reflns_number_total             29261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708469b.txt
_cod_data_source_block           p1b
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8371.5(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006047