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_7016190
_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_absolute_configuration unk
_chemical_compound_source        'see text'
_chemical_formula_moiety         '2(C46 H68 Li4 N9 O7), C4 H8 O, I4 Sn'
_chemical_formula_sum            'C96 H144 I4 Li8 N18 O15 Sn'
_chemical_formula_weight         2472.12
_chemical_name_systematic        ?
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Jan 25 23:07:53 2011'
_audit_creation_method           'PLATON <TABLE ACC> option'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.5021(5)
_cell_length_b                   47.4100(7)
_cell_length_c                   12.6919(2)
_cell_measurement_reflns_used    20385
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      74.1026
_cell_measurement_theta_min      3.0024
_cell_volume                     22565.9(6)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus, Chapuis, 2007)'
_diffrn_ambient_temperature      123(1)
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova,Single source at offset,Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        74.26
_diffrn_reflns_theta_max         74.26
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    10.914
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10016
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.216
_refine_diff_density_max         0.954
_refine_diff_density_min         -1.187
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         9029
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0352
_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^)+(0.0600P)^2^+56.3591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                8811
_reflns_number_total             9029
_reflns_threshold_expression     >2\s(i)
_cod_data_source_file            c1dt10400d.txt
_cod_data_source_block           ralr49
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7016190