The structure of trimethyltin fluoride.
Chaudhary, Praveen; Bieringer, Mario; Hazendonk, Paul; Gerken, Michael; Dalton transactions (Cambridge, England : 2003) 44 (2015) 19651–19658; doi:10.1039/c5dt01994j

data_7036131
_publ_section_title
;
 The structure of trimethyltin fluoride.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19651
_journal_page_last               19658
_journal_paper_doi               10.1039/c5dt01994j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C3 H9 F Sn'
_chemical_formula_weight         182.79
_chemical_name_systematic        'Trimethyltin fluoride'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2015-05-13 deposited with the CCDC.
2015-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.831(4)
_cell_length_b                   4.3239(13)
_cell_length_c                   10.846(3)
_cell_measurement_temperature    296(2)
_cell_volume                     601.7(3)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8044
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.617
_diffrn_reflns_theta_min         2.459
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.123
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5088
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_description       needle
_exptl_crystal_F_000             344
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hot ethanol'
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.132
_refine_diff_density_max         1.688
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+1.9860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1155
_reflns_Friedel_coverage         0.000
_reflns_number_gt                715
_reflns_number_total             790
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01994j2.cif
_cod_data_source_block           MG12099_0ma
_cod_depositor_comments
'Adding full bibliography for 7036131--7036132.cif.'
_cod_database_code               7036131
_shelx_estimated_absorpt_t_min   0.437
_shelx_estimated_absorpt_t_max   0.612
_exptl_absorpt_special_details
; 
SADABS (Sheldrick, 2004)
;
_shelxl_version_number           2014/6
_shelx_res_checksum              59069