Benzotriazolate cage complexes of tin(ii) and lithium: halide-influenced serendipitous assembly.
Sulway, Scott A.; Layfield, Richard A.; Bodensteiner, Michael; Scheuermayer, Sabine; Scheer, Manfred; Zabel, Manfred; Dalton transactions (Cambridge, England : 2003) 40 (2011) 7559–7563; doi:10.1039/c1dt10400d

data_7016188
_publ_section_title
;
 Benzotriazolate cage complexes of tin(ii) and lithium:
 halide-influenced serendipitous assembly.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7559
_journal_page_last               7563
_journal_paper_doi               10.1039/c1dt10400d
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C120 H192 Cl4 Li8 N44 Si16 Sn8, 8(C7 H8)'
_chemical_formula_sum            'C176 H256 Cl4 Li8 N44 Si16 Sn8'
_chemical_formula_weight         4584.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-09-05T01:35:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.165(2)
_cell_angle_beta                 98.775(2)
_cell_angle_gamma                112.991(3)
_cell_formula_units_Z            2
_cell_length_a                   18.3637(6)
_cell_length_b                   21.5801(6)
_cell_length_c                   30.8330(7)
_cell_measurement_reflns_used    17163
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.5164
_cell_measurement_theta_min      2.6057
_cell_measurement_wavelength     0.71073
_cell_volume                     11027.7(6)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3367
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type
;
Goniometer KM4/Xcalibur,
detector: Sapphire2 (large Be window)
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0370479086
_diffrn_orient_matrix_UB_12      -0.0085050017
_diffrn_orient_matrix_UB_13      0.0073954881
_diffrn_orient_matrix_UB_21      -0.002958078
_diffrn_orient_matrix_UB_22      0.0295645573
_diffrn_orient_matrix_UB_23      -0.0075191304
_diffrn_orient_matrix_UB_31      -0.0210201587
_diffrn_orient_matrix_UB_32      -0.0186989481
_diffrn_orient_matrix_UB_33      -0.0209875063
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.1112
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            54522
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.7681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.272
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2361
_refine_ls_number_reflns         37848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                23318
_reflns_number_total             37848
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1dt10400d.txt
_cod_data_source_block           oral76
_cod_original_cell_volume        11027.7(5)
_cod_database_code               7016188