#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:28:03 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/83/4348317.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_4348317
loop_
_publ_author_name
'Goettel, James T.'
'Kostiuk, Nathan'
'Gerken, Michael'
_publ_section_title
;
 Interactions between SF4 and Fluoride: A Crystallographic Study of
 Solvolysis Products of SF4·Nitrogen-Base Adducts by HF.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7126
_journal_page_last               7134
_journal_paper_doi               10.1021/acs.inorgchem.6b01112
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C5 H7 F10 N S2'
_chemical_formula_weight         335.24
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 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                 116.566(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.366(11)
_cell_length_b                   8.794(6)
_cell_length_c                   8.842(6)
_cell_measurement_temperature    143(2)
_cell_volume                     1138.2(13)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_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  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6509
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS (Sheldrick, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0227P)²+6.0006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                1019
_reflns_number_total             1385
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01112_si_002.cif
_cod_data_source_block           mg12051_0m
_cod_original_cell_volume        1138.1(13)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4348317
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
S1 S 0.52156(8) 0.0000 0.27847(15) 0.0290(3) Uani 1 2 d S .
F1 F 0.4247(2) 0.0000 0.1033(4) 0.0555(9) Uani 1 2 d S .
F2 F 0.55251(15) -0.1336(2) 0.2044(3) 0.0469(6) Uani 1 1 d . .
F3 F 0.6257(2) 0.0000 0.4338(4) 0.0605(10) Uani 1 2 d S .
S2 S 0.35617(8) 0.5000 0.44761(15) 0.0305(3) Uani 1 2 d S .
F4 F 0.2773(2) 0.5000 0.2458(4) 0.0483(8) Uani 1 2 d S .
F5 F 0.30351(14) 0.3668(2) 0.4747(3) 0.0467(6) Uani 1 1 d . .
F6 F 0.4203(2) 0.5000 0.6544(4) 0.0595(9) Uani 1 2 d S .
F7 F 0.4356(3) 0.2387(3) 0.3781(4) 0.0999(11) Uani 1 1 d . .
N1 N 0.26207(18) 0.0765(3) 0.1925(4) 0.0289(6) Uani 0.50 1 d P 1
C1 C 0.26207(18) 0.0765(3) 0.1925(4) 0.0289(6) Uani 0.50 1 d P 2
H1 H 0.3157 0.1298 0.2659 0.035 Uiso 1 1 calc R .
C2 C 0.1870(2) 0.1550(4) 0.0897(4) 0.0307(7) Uani 1 1 d . .
H2 H 0.1874 0.2630 0.0922 0.037 Uiso 1 1 calc R 1
C3 C 0.1100(2) 0.0784(4) -0.0184(4) 0.0336(8) Uani 1 1 d . .
H3 H 0.0570 0.1329 -0.0928 0.040 Uiso 1 1 calc R .
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
S1 0.0347(6) 0.0242(6) 0.0315(6) 0.000 0.0180(5) 0.000
F1 0.0350(17) 0.079(2) 0.0451(19) 0.000 0.0115(15) 0.000
F2 0.0635(14) 0.0318(11) 0.0594(14) -0.0072(10) 0.0399(12) 0.0028(10)
F3 0.0460(19) 0.080(3) 0.0437(19) 0.000 0.0093(16) 0.000
S2 0.0332(6) 0.0227(6) 0.0338(6) 0.000 0.0135(5) 0.000
F4 0.0555(19) 0.0465(18) 0.0331(16) 0.000 0.0110(15) 0.000
F5 0.0540(13) 0.0346(11) 0.0558(14) 0.0049(10) 0.0282(11) -0.0092(10)
F6 0.059(2) 0.062(2) 0.0376(18) 0.000 0.0037(16) 0.000
F7 0.188(3) 0.0389(15) 0.119(2) 0.0185(16) 0.110(3) 0.0257(19)
N1 0.0248(14) 0.0287(15) 0.0303(16) -0.0042(12) 0.0098(12) -0.0037(12)
C1 0.0248(14) 0.0287(15) 0.0303(16) -0.0042(12) 0.0098(12) -0.0037(12)
C2 0.0339(17) 0.0264(16) 0.0322(17) 0.0008(14) 0.0150(15) 0.0017(13)
C3 0.0259(15) 0.0399(19) 0.0305(18) 0.0028(14) 0.0086(14) 0.0059(14)
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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
F2 S1 F2 99.71(17) . 6
F2 S1 F3 86.54(13) . .
F2 S1 F3 86.54(13) 6 .
F2 S1 F1 87.80(13) . .
F2 S1 F1 87.80(13) 6 .
F3 S1 F1 171.21(18) . .
F2 S1 F7 171.14(13) . .
F2 S1 F7 82.65(11) 6 .
F3 S1 F7 102.17(12) . .
F1 S1 F7 83.75(12) . .
F5 S2 F5 99.47(18) 6_565 .
F5 S2 F6 87.14(13) 6_565 .
F5 S2 F6 87.14(13) . .
F5 S2 F4 86.98(12) 6_565 .
F5 S2 F4 86.98(12) . .
F6 S2 F4 170.90(19) . .
F5 S2 F7 174.02(12) 6_565 .
F5 S2 F7 76.09(12) . .
F6 S2 F7 96.54(11) . .
F4 S2 F7 88.78(11) . .
F7 F7 S2 96.70(11) 2_656 .
F7 F7 S1 85.20(14) 2_656 .
S2 F7 S1 172.33(11) . .
F7 F7 N1 142.73(13) 2_656 .
S2 F7 N1 95.28(13) . .
S1 F7 N1 87.56(11) . .
N1 N1 C2 120.85(18) 6 .
N1 N1 F7 119.06(8) 6 .
C2 N1 F7 119.4(2) . .
N1 C2 C3 119.7(3) . .
C2 C3 C3 119.44(19) . 6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 F2 1.537(2) .
S1 F2 1.537(2) 6
S1 F3 1.643(3) .
S1 F1 1.648(3) .
S1 F7 2.876(3) .
S2 F5 1.535(2) 6_565
S2 F5 1.535(2) .
S2 F6 1.652(3) .
S2 F4 1.670(3) .
S2 F7 2.840(3) .
F7 F7 2.241(7) 2_656
F7 N1 2.937(5) .
N1 N1 1.345(6) 6
N1 C2 1.347(4) .
C2 C3 1.371(4) .
C3 C3 1.379(7) 6
