Monoanionic Tin Oligomers Featuring Sn-Sn or Sn-Pb Bonds: Synthesis and Characterization of a Tris(Triheteroarylstannyl)Stannate and -Plumbate
Zeckert, K.; Inorganics 4 (2016) 19–; doi:10.3390/inorganics4020019

data_1556476
_publ_section_title
;
 Monoanionic Tin Oligomers Featuring Sn-Sn or Sn-Pb Bonds: Synthesis and
 Characterization of a Tris(Triheteroarylstannyl)Stannate and -Plumbate
;
_journal_name_full               Inorganics
_journal_page_first              19
_journal_paper_doi               10.3390/inorganics4020019
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C81 H108 Li N9 O9 Sn4'
_chemical_formula_sum            'C81 H108 Li N9 O9 Sn4'
_chemical_formula_weight         1833.46
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                103.329(4)
_cell_angle_beta                 101.969(4)
_cell_angle_gamma                118.018(5)
_cell_formula_units_Z            2
_cell_length_a                   16.2901(9)
_cell_length_b                   17.2775(8)
_cell_length_c                   19.5167(8)
_cell_measurement_reflns_used    6448
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.019
_cell_measurement_theta_min      3.04
_cell_volume                     4388.4(5)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
 	SHELXS-97
 	Program for Crystal Structure Analysis (Release 97-2)
 	G. M. Sheldrick, Institut f\"ur Anorganische Chemie der Universit\"at,
 	Tammanstrasse 4, D-3400 G\"ottingen, Germany, 1998.
;
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 16.356
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0314465
_diffrn_orient_matrix_UB_12      -0.0313736
_diffrn_orient_matrix_UB_13      0.0143375
_diffrn_orient_matrix_UB_21      0.0426996
_diffrn_orient_matrix_UB_22      0.0122151
_diffrn_orient_matrix_UB_23      0.0297333
_diffrn_orient_matrix_UB_31      -0.0015418
_diffrn_orient_matrix_UB_32      0.0373328
_diffrn_orient_matrix_UB_33      0.0228744
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31672
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.93706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         16052
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                10131
_reflns_number_total             16052
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            x1950.cif
_cod_data_source_block           x1950
_cod_original_cell_volume        4388.4(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1556476