#------------------------------------------------------------------------------
#$Date: 2015-12-09 15:02:09 +0100 (Wed 09 de Dec de 2015) $
#$Revision: 171164 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/61/7036131.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7036131
loop_
_publ_author_name
'Chaudhary, Praveen'
'Bieringer, Mario'
'Hazendonk, Paul'
'Gerken, Michael'
_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/[σ²(Fo²)+(0.0638P)²+1.9860P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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_file
;
TITL MG12099_0ma in Pnma
CELL 0.71073  12.8309   4.3239  10.8457  90.000  90.000  90.000
ZERR    4.00   0.0037   0.0013   0.0032   0.000   0.000   0.000
LATT 1
SYMM 0.5-X, -Y, 0.5+Z
SYMM -X, 0.5+Y, -Z
SYMM 0.5+X, 0.5-Y, 0.5-Z
SFAC C  H  F  Sn
UNIT 12  36  4  4
OMIT 0 2 0
L.S. 10
ACTA
BOND
FMAP 2
PLAN 5
SIZE 0.132 0.145 0.241
TEMP 23.000
WGHT    0.063800    1.986000
FVAR       0.13769
SN1   4    0.289676    0.250000    0.565691    10.50000    0.04255    0.01657 =
         0.04372    0.00000    0.00143    0.00000
C1    1    0.124447    0.250000    0.558288    10.50000    0.05687    0.10623 =
         0.08778    0.00000   -0.00394    0.00000
AFIX 137
H1A   2    0.101782    0.361899    0.486694    10.50000   -1.50000
H1B   2    0.097161    0.347254    0.631016    10.50000   -1.50000
H1C   2    0.099633    0.040847    0.553802    10.50000   -1.50000
AFIX   0
C2    1    0.379871    0.250000    0.403563    10.50000    0.06716    0.05155 =
         0.06205    0.00000    0.01446    0.00000
AFIX 137
H2A   2    0.441293    0.372841    0.416065    10.50000   -1.50000
H2B   2    0.339781    0.335362    0.337026    10.50000   -1.50000
H2C   2    0.399673    0.041797    0.383659    10.50000   -1.50000
AFIX   0
C3    1    0.365750    0.250000    0.737719    10.50000    0.06027    0.05003 =
         0.05693    0.00000   -0.00668    0.00000
AFIX 137
H3A   2    0.391909    0.046465    0.754827    10.50000   -1.50000
H3B   2    0.317379    0.309428    0.800955    10.50000   -1.50000
H3C   2    0.422645    0.394107    0.735804    10.50000   -1.50000
AFIX   0
F1    3    0.290858   -0.250000    0.565375    10.50000    0.08722    0.01764 =
         0.08852    0.00000   -0.00591    0.00000
HKLF 4

REM  MG12099_0ma in Pnma
REM R1 =  0.0423 for     715 Fo > 4sig(Fo)  and  0.0469 for all     790 data
REM     34 parameters refined using      0 restraints

END

WGHT      0.0505      1.7580

REM Highest difference peak  1.688,  deepest hole -0.761,  1-sigma level  0.217
Q1    1   0.3411  0.2500  0.5085  10.50000  0.05    1.69
Q2    1   0.3454  0.2500  0.6155  10.50000  0.05    1.68
Q3    1   0.2513  0.2500  0.5054  10.50000  0.05    1.52
Q4    1   0.2375  0.2500  0.6194  10.50000  0.05    1.42
Q5    1   0.2225  0.2500  0.5949  10.50000  0.05    1.41
;
_shelx_res_checksum              59069
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Sn1 Sn 0.28968(4) 0.2500 0.56569(5) 0.0343(3) Uani 1 2 d S T P
C1 C 0.1244(10) 0.2500 0.5583(12) 0.084(4) Uani 1 2 d S T P
H1A H 0.1018 0.3619 0.4867 0.125 Uiso 0.5 1 calc R U P
H1B H 0.0972 0.3473 0.6310 0.125 Uiso 0.5 1 calc R U P
H1C H 0.0996 0.0408 0.5538 0.125 Uiso 0.5 1 calc R U P
C2 C 0.3799(9) 0.2500 0.4036(10) 0.060(3) Uani 1 2 d S T P
H2A H 0.4413 0.3728 0.4161 0.090 Uiso 0.5 1 calc R U P
H2B H 0.3398 0.3354 0.3370 0.090 Uiso 0.5 1 calc R U P
H2C H 0.3997 0.0418 0.3837 0.090 Uiso 0.5 1 calc R U P
C3 C 0.3658(9) 0.2500 0.7377(9) 0.056(2) Uani 1 2 d S T P
H3A H 0.3919 0.0465 0.7548 0.084 Uiso 0.5 1 calc R U P
H3B H 0.3174 0.3094 0.8010 0.084 Uiso 0.5 1 calc R U P
H3C H 0.4226 0.3941 0.7358 0.084 Uiso 0.5 1 calc R U P
F1 F 0.2909(5) -0.2500 0.5654(6) 0.064(2) Uani 1 2 d S T P
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn1 0.0425(4) 0.0166(3) 0.0437(4) 0.000 0.0014(2) 0.000
C1 0.057(7) 0.106(13) 0.088(9) 0.000 -0.004(6) 0.000
C2 0.067(7) 0.052(6) 0.062(6) 0.000 0.014(5) 0.000
C3 0.060(6) 0.050(6) 0.057(6) 0.000 -0.007(5) 0.000
F1 0.087(5) 0.018(3) 0.089(5) 0.000 -0.006(3) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 Sn1 C3 119.0(5) . .
C2 Sn1 C1 121.2(5) . .
C3 Sn1 C1 119.8(5) . .
C2 Sn1 F1 89.70(18) . 1_565
C3 Sn1 F1 89.89(17) . 1_565
C1 Sn1 F1 90.40(17) . 1_565
C2 Sn1 F1 89.70(18) . .
C3 Sn1 F1 89.89(17) . .
C1 Sn1 F1 90.40(17) . .
F1 Sn1 F1 179.2(3) 1_565 .
Sn1 F1 Sn1 179.2(3) . 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C2 2.105(11) .
Sn1 C3 2.106(10) .
Sn1 C1 2.122(13) .
Sn1 F1 2.1620(7) 1_565
Sn1 F1 2.1620(6) .
F1 Sn1 2.1620(7) 1_545
