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_7006049
_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 H97 Cl2 N5 O24 Rh12 Sn'
_chemical_formula_weight         2732.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 128.429(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.705(7)
_cell_length_b                   20.386(4)
_cell_length_c                   12.870(3)
_cell_measurement_reflns_used    6108
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.172
_cell_measurement_theta_min      2.513
_cell_volume                     4255.6(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0818
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19979
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    2.679
_exptl_absorpt_correction_T_max  0.7755
_exptl_absorpt_correction_T_min  0.6894
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2652
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.796
_refine_diff_density_min         -2.803
_refine_diff_density_rms         0.258
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         7503
_refine_ls_number_restraints     262
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0621
_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^)+(0.1118P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1578
_reflns_number_gt                6831
_reflns_number_total             7503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708469b.txt
_cod_data_source_block           Rh12SnCl2
_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        4255.5(18)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7006049