#------------------------------------------------------------------------------
#$Date: 2015-12-09 15:02:09 +0100 (Wed 09 de Dec de 2015) $
#$Revision: 171164 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/61/7036132.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_7036132
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           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                   4.3304(4)
_cell_length_b                   12.6670(13)
_cell_length_c                   10.5740(11)
_cell_measurement_temperature    153(2)
_cell_volume                     580.02(10)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3806
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.359
_diffrn_reflns_theta_min         3.216
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.277
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5204
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_description       needle
_exptl_crystal_F_000             344
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hot ethanol'
_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.071
_refine_diff_density_max         1.432
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.322
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.322
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0206
_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)+(0.0329P)²+1.5363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                360
_reflns_number_total             360
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01994j2.cif
_cod_data_source_block           Cmcm_a
_cod_depositor_comments
'Adding full bibliography for 7036131--7036132.cif.'
_cod_database_code               7036132
_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   0.422
_shelx_estimated_absorpt_t_max   0.751
_exptl_absorpt_special_details
; 
SADABS (Sheldrick, 2004)
;
_shelxl_version_number           2014/6
_shelx_res_file
;
TITL Cmcm in Cmcm
CELL  0.71073   4.3304  12.6670  10.5740   90.000   90.000   90.000
ZERR    4.00   0.00040   0.00130   0.00110   0.0000   0.0000   0.0000
LATT 7
SYMM -X, -Y, 1/2+Z
SYMM -X, Y, 1/2-Z
SYMM X, -Y, -Z
SFAC C  H  F  Sn
UNIT 12  36  4  4
OMIT 2 0 0
L.S. 10
SHEL 999 0.8
BOND
FMAP 2
PLAN 5
SIZE 0.071 0.114 0.244
ACTA
TEMP -120.000
WGHT    0.032900    1.536300
FVAR       0.40681
SN1   4    1.000000    0.777181    0.250000    10.25000    0.01177    0.02434 =
         0.02374    0.00000    0.00000    0.00000
F1    3    0.500000    0.776457    0.250000    10.25000    0.01277    0.04540 =
         0.04656    0.00000    0.00000    0.00000
C1    1    1.000000    0.863557    0.421739    10.50000    0.02777    0.03572 =
         0.03176   -0.00777    0.00000    0.00000
AFIX 137
H1A   2    0.792798    0.891773    0.437442    10.50000   -1.50000
H1B   2    1.147688    0.921958    0.415656    10.50000   -1.50000
H1C   2    1.059514    0.816868    0.491505    10.50000   -1.50000
AFIX   0
C2    1    1.000000    0.610409    0.250000    10.25000    0.03448    0.02020 =
         0.03744    0.00000    0.00000    0.00000
AFIX 137
H2A   2    0.844820    0.584620    0.309970    10.25000   -1.50000
H2B   2    1.204407    0.584620    0.275052    10.25000   -1.50000
H2C   2    0.950773    0.584620    0.164978    10.25000   -1.50000
AFIX   0
HKLF 4

REM  Cmcm in Cmcm
REM R1 =  0.0206 for     360 Fo > 4sig(Fo)  and  0.0206 for all     360 data
REM     21 parameters refined using      0 restraints

END

WGHT      0.0297      1.6571

REM Highest difference peak  1.432,  deepest hole -0.564,  1-sigma level  0.180
Q1    1   1.0000  0.7271  0.3085  10.50000  0.05    1.43
Q2    1   1.0000  0.8263  0.3107  10.50000  0.05    1.34
Q3    1   1.0000  0.7078  0.3707  10.50000  0.05    0.99
Q4    1   1.0000  0.8804  0.2500  10.25000  0.05    0.91
Q5    1   1.5000  0.4896  0.2500  10.25000  0.05    0.44
;
_shelx_res_checksum              21908
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
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 1.0000 0.77718(3) 0.2500 0.01995(19) Uani 1 4 d S T P
F1 F 0.5000 0.7765(3) 0.2500 0.0349(11) Uani 1 4 d S T P
C1 C 1.0000 0.8636(4) 0.4217(5) 0.0317(11) Uani 1 2 d S T P
H1A H 0.7928 0.8918 0.4374 0.048 Uiso 0.5 1 calc R U P
H1B H 1.1477 0.9220 0.4157 0.048 Uiso 0.5 1 calc R U P
H1C H 1.0595 0.8169 0.4915 0.048 Uiso 0.5 1 calc R U P
C2 C 1.0000 0.6104(5) 0.2500 0.0307(15) Uani 1 4 d S T P
H2A H 0.8448 0.5846 0.3100 0.046 Uiso 0.25 1 calc R U P
H2B H 1.2044 0.5846 0.2751 0.046 Uiso 0.25 1 calc R U P
H2C H 0.9508 0.5846 0.1650 0.046 Uiso 0.25 1 calc R U 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 0.0118(3) 0.0243(3) 0.0237(3) 0.000 0.000 0.000
F1 0.013(2) 0.045(3) 0.047(3) 0.000 0.000 0.000
C1 0.028(2) 0.036(2) 0.032(2) -0.008(2) 0.000 0.000
C2 0.034(4) 0.020(3) 0.037(4) 0.000 0.000 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 C1 121.07(15) . 10_556
C2 Sn1 C1 121.07(15) . .
C1 Sn1 C1 117.9(3) 10_556 .
C2 Sn1 F1 89.76(11) . 1_655
C1 Sn1 F1 90.12(6) 10_556 1_655
C1 Sn1 F1 90.12(6) . 1_655
C2 Sn1 F1 89.76(11) . .
C1 Sn1 F1 90.13(6) 10_556 .
C1 Sn1 F1 90.13(6) . .
F1 Sn1 F1 179.5(2) 1_655 .
Sn1 F1 Sn1 179.5(2) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C2 2.113(7) .
Sn1 C1 2.120(5) 10_556
Sn1 C1 2.120(5) .
Sn1 F1 2.1652(2) 1_655
Sn1 F1 2.1652(2) .
F1 Sn1 2.1652(2) 1_455
