Sn3I8.2(18-crown-6): a Mixed-Valent Tin-Crown-Ether Complex
Michael Wolff; Thomas Harmening; Rainer Pöttgen; Claus Feldmann; Inorganic Chemistry 48 (2009) 3153–3156; doi:10.1021/ic8024183

data_4301883
_publ_section_title
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Sn3I8.2(18-crown-6): a Mixed-Valent Tin-Crown-Ether Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3153
_journal_page_last               3156
_journal_paper_doi               10.1021/ic8024183
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C24 H48 I8 O12 Sn3'
_chemical_formula_weight         1899.9679
_chemical_name_systematic
; 
 ?
;
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.418(3)
_cell_length_b                   7.9111(16)
_cell_length_c                   24.586(5)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      52.1
_cell_measurement_theta_min      3.3
_cell_volume                     2413.8(9)
_computing_cell_refinement       'CELL, SELECT (STOE)'
_computing_data_collection       'EXPOSE (STOE)'
_computing_data_reduction        'INTEGRATE (STOE)'
_computing_molecular_graphics    'DIAMOND, Crystal Impact'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            18916
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    6.700
_exptl_absorpt_correction_T_max  0.3229
_exptl_absorpt_correction_T_min  0.1917
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 The numerical absoption correction was performed using 
 X-RED (V1.19, STOE, 1999) and X-SHAPE (V1.06, STOE, 1999)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.6139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         4628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0354P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                3834
_reflns_number_total             4628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8024183_si_001.cif
_cod_data_source_block           '[Sn2I3(18-crown-6)2][SnI5]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
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 2/n'
_cod_database_code               4301883