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_4500357
_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_sum            'C3 H10 O Sn'
_chemical_formula_weight         180.80
_chemical_name_common            Me3snoh
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.130(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.793(2)
_cell_length_b                   6.6883(13)
_cell_length_c                   8.3828(17)
_cell_measurement_temperature    120(2)
_cell_volume                     605.1(2)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       Collect
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    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 0.724
_diffrn_measured_fraction_theta_max 0.724
_diffrn_measurement_device_type  KappaCCD
_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  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1798
_diffrn_reflns_theta_full        24.92
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    4.087
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             344
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.263
_refine_ls_extinction_coef       0.0118(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         757
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.8216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                495
_reflns_number_total             757
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101464j_si_003.cif
_cod_data_source_block           Z:\structs\JWS\Me3snoh\TMT-P21C.CIF
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4500357