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_7104609
_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), (C18 H33 Sn10), 2(C5 H5 N)'
_chemical_formula_sum            'C82 H151 K3 N8 O18 Sn10'
_chemical_formula_weight         2841.31
_chemical_name_common            'tricyclohexyl-tin nona-tin cluster'
_chemical_name_systematic
;
tricyclohexyl-tin 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                87.6396(7)
_cell_angle_beta                 86.0525(7)
_cell_angle_gamma                76.5340(6)
_cell_formula_units_Z            2
_cell_length_a                   14.3311(6)
_cell_length_b                   15.2882(6)
_cell_length_c                   25.5544(10)
_cell_measurement_reflns_used    56258
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.2
_cell_volume                     5430.2(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      610,610,610,1200,1200
_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      0.0088464
_diffrn_orient_matrix_UB_12      -0.0031902
_diffrn_orient_matrix_UB_13      0.0385642
_diffrn_orient_matrix_UB_21      0.0145546
_diffrn_orient_matrix_UB_22      -0.0671877
_diffrn_orient_matrix_UB_23      -0.0006432
_diffrn_orient_matrix_UB_31      0.0698379
_diffrn_orient_matrix_UB_32      -0.0015758
_diffrn_orient_matrix_UB_33      -0.0072138
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            95384
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.29
_diffrn_source_current           30.00
_diffrn_source_voltage           50.00
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.432
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       plate
_exptl_crystal_F_000             2800
_exptl_crystal_id                'Eichhorn/Kocak Sn1 232'
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.616
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1575
_refine_ls_number_reflns         24905
_refine_ls_number_restraints     1783
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0348
_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^)+(0.02P)^2^+1.888P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                20634
_reflns_number_total             24905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b905239a.txt
_cod_data_source_block           1667
_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               7104609
_diffrn_measurement_frame_width-ccd -0.3
_diffrn_measurement_total_frames-ccd 4230
_diffrn_measurement_frame_time-ccd 13
_diffrn_measurement_total_time-ccd 23.5
_diffrn_detector_distance-ccd    5.200
_diffrn_measurement_frame_size-ccd 512