Substituent-dependent exchange mechanisms in highly fluxional RSn9(3-) anions.
Kocak, F Sanem; Zavalij, Peter Y; Lam, Yiu-Fai; Eichhorn, Bryan W; Chemical communications (Cambridge, England) 34 (2009) 4197–4199; doi:10.1039/b905239a

data_7104610
_publ_section_title
;
 Substituent-dependent exchange mechanisms in highly fluxional RSn9(3-)
 anions.
;
_journal_issue                   28
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4197
_journal_page_last               4199
_journal_paper_doi               10.1039/b905239a
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         '3(C18 H36 K N2 O6), (C3 H7 Sn9), 2(C5 H5 N)'
_chemical_formula_sum            'C67 H125 K3 N8 O18 Sn9'
_chemical_formula_weight         2516.26
_chemical_name_common            'Isopropyl Nona-tin'
_chemical_name_systematic
;
Isopropyl Nona-tin cluster
;
_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 & ZCIF'
_cell_angle_alpha                85.7168(5)
_cell_angle_beta                 78.8654(5)
_cell_angle_gamma                65.4855(5)
_cell_formula_units_Z            2
_cell_length_a                   14.4455(5)
_cell_length_b                   16.3419(5)
_cell_length_c                   22.3410(7)
_cell_measurement_reflns_used    21868
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.2
_cell_volume                     4708.1(3)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        Apex2
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 11.198
_diffrn_detector_type            'Bruker Smart Apex II'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      610,450,280,430
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0011259
_diffrn_orient_matrix_UB_12      0.0361421
_diffrn_orient_matrix_UB_13      -0.0380674
_diffrn_orient_matrix_UB_21      0.0034814
_diffrn_orient_matrix_UB_22      0.0479800
_diffrn_orient_matrix_UB_23      0.0235991
_diffrn_orient_matrix_UB_31      0.0772419
_diffrn_orient_matrix_UB_32      -0.0302500
_diffrn_orient_matrix_UB_33      -0.0086697
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            40254
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.30
_diffrn_source_current           30.00
_diffrn_source_voltage           50.00
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.537
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_description       plate
_exptl_crystal_F_000             2468
_exptl_crystal_id                'Eichhorn/Kocak (i-C4H9)Sn py en @150K'
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.025
_refine_diff_density_max         4.144
_refine_diff_density_min         -1.706
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         21468
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0151P)^2^+2.395P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                17808
_reflns_number_total             21468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905239a.txt
_cod_data_source_block           1669
_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_sg_symbol_H-M      P-1
_cod_database_code               7104610
_diffrn_measurement_frame_width-ccd -0.3
_diffrn_measurement_total_frames-ccd 1770
_diffrn_measurement_frame_time-ccd 10
_diffrn_measurement_total_time-ccd 7.9
_diffrn_detector_distance-ccd    5.2000
_diffrn_measurement_frame_size-ccd 512