Trimethyltin Hydroxide: A Crystallographic and HighZ′ Curiosity
Anderson, Kirsty M.; Tallentire, Sarah E.; Probert, Michael R.; Goeta, Andrés E.; Mendis, Budhika G.; Steed, Jonathan W.; Crystal Growth & Design 11 (2011) 820–; doi:10.1021/cg101464j

data_4500356
_publ_section_title
;
 Trimethyltin Hydroxide: A Crystallographic and HighZ&#x2032; Curiosity
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              820
_journal_paper_doi               10.1021/cg101464j
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C24 H72 O8 Sn8'
_chemical_formula_sum            'C24 H72 O8 Sn8'
_chemical_formula_weight         1438.34
_chemical_name_common            'trimethyltin hydroxide'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 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                 90.006(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.358(4)
_cell_length_b                   22.436(7)
_cell_length_c                   33.343(10)
_cell_measurement_temperature    293(2)
_cell_volume                     9993(5)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    X-seed
_computing_publication_material  X-Seed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SMART 6k'
_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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.1034
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            108639
_diffrn_reflns_theta_full        29.23
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    3.960
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5440
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.937
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.44(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     897
_refine_ls_number_reflns         49093
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.3136
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          4.802
_refine_ls_shift/su_mean         0.845
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1054P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2221
_refine_ls_wR_factor_ref         0.3569
_reflns_number_gt                7214
_reflns_number_total             49093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101464j_si_002.cif
_cod_data_source_block           Z:\mss\Current\Me3SnOH\1.CIF
_cod_original_sg_symbol_H-M      Pn
_cod_database_code               4500356