#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/51/4105153.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_4105153
loop_
_publ_author_name
'Jörg Hallmann'
'Wolfgang Morgenroth'
'Carsten Paulmann'
'Jav Davaasambuu'
'Qingyu Kong'
'Michael Wulff'
'Simone Techert'
_publ_section_title
;
 Time-Resolved X-ray Diffraction of the Photochromic α-Styrylpyrylium
 Trifluoromethanesulfonate Crystal Films Reveals Ultrafast Structural
 Switching
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15018
_journal_page_last               15025
_journal_paper_doi               10.1021/ja905484u
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C23 H29 F3 O5 S'
_chemical_formula_weight         474.52
_chemical_name_systematic        C23H29O5F3S
_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                 101.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.230(2)
_cell_length_b                   14.660(3)
_cell_length_c                   15.920(3)
_cell_measurement_temperature    10(2)
_cell_volume                     2339.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      10(2)
_diffrn_measured_fraction_theta_full 0.740
_diffrn_measured_fraction_theta_max 0.740
_diffrn_radiation_monochromator  silicium
_diffrn_radiation_wavelength     0.62
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15467
_diffrn_reflns_theta_full        38.35
_diffrn_reflns_theta_max         38.35
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.194
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       cubic
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          200
_exptl_crystal_size_mid          170
_exptl_crystal_size_min          150
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         9643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0436
_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
'calc w=1/[σ²(Fo²)+(0.0633P)²+1.5614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                8413
_reflns_number_total             9643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja905484u_si_002.cif
_cod_data_source_block           x
_cod_database_code               4105153
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
S1 S 0.112318(19) 0.244127(15) 0.085296(14) 0.00283(5) Uani 1 1 d
F1 F 0.22446(5) 0.09545(4) 0.16026(4) 0.00727(11) Uani 1 1 d
F2 F 0.05986(6) 0.07033(4) 0.05475(4) 0.00733(11) Uani 1 1 d
F3 F 0.02270(6) 0.11787(4) 0.17635(4) 0.00731(11) Uani 1 1 d
O3 O -0.02561(6) 0.26367(5) 0.04724(5) 0.00762(12) Uani 1 1 d
O4 O 0.20042(7) 0.23894(5) 0.02478(5) 0.00672(12) Uani 1 1 d
O5 O 0.16392(7) 0.29349(5) 0.16342(5) 0.00725(12) Uani 1 1 d
C17 C 0.10496(7) 0.12579(6) 0.12090(6) 0.00334(13) Uani 1 1 d
O2 O 0.23303(6) 0.66692(4) 0.25829(4) 0.00329(11) Uani 1 1 d
O1 O -0.61598(6) 0.38814(5) -0.15450(5) 0.00534(11) Uani 1 1 d
C7 C 0.13941(7) 0.71001(6) 0.19991(5) 0.00254(12) Uani 1 1 d
C10 C 0.04726(8) 0.66096(6) 0.14441(6) 0.00351(13) Uani 1 1 d
C11 C 0.15440(7) 0.52259(6) 0.20616(6) 0.00317(13) Uani 1 1 d
C12 C 0.05063(7) 0.56459(6) 0.14638(5) 0.00269(12) Uani 1 1 d
C13 C 0.24074(7) 0.57505(6) 0.26280(6) 0.00269(13) Uani 1 1 d
C14 C -0.36891(8) 0.55318(6) -0.06127(6) 0.00402(13) Uani 1 1 d
C15 C -0.15791(7) 0.54583(6) 0.04209(6) 0.00360(13) Uani 1 1 d
C16 C -0.04794(8) 0.50897(6) 0.09280(6) 0.00350(13) Uani 1 1 d
C18 C -0.49835(7) 0.41910(6) -0.10896(6) 0.00329(13) Uani 1 1 d
C19 C -0.39713(8) 0.36369(6) -0.06298(6) 0.00397(13) Uani 1 1 d
C20 C -0.48166(8) 0.51376(6) -0.10974(6) 0.00416(13) Uani 1 1 d
C21 C 0.15255(8) 0.81274(6) 0.20370(6) 0.00342(13) Uani 1 1 d
C22 C 0.34417(7) 0.54381(6) 0.33860(6) 0.00363(13) Uani 1 1 d
C23 C -0.28268(8) 0.40378(6) -0.01532(6) 0.00382(13) Uani 1 1 d
C24 C 0.47579(8) 0.59562(7) 0.34176(6) 0.00716(15) Uani 1 1 d
C25 C -0.26788(7) 0.49892(6) -0.01187(6) 0.00317(13) Uani 1 1 d
C26 C 0.01554(8) 0.85691(6) 0.17116(6) 0.00611(14) Uani 1 1 d
C27 C -0.64119(9) 0.29217(6) -0.15484(7) 0.00743(15) Uani 1 1 d
C28 C 0.24932(9) 0.84144(7) 0.14564(7) 0.00791(15) Uani 1 1 d
C29 C 0.29009(9) 0.56483(7) 0.42034(6) 0.00763(15) Uani 1 1 d
C30 C 0.20652(8) 0.84297(6) 0.29622(6) 0.00639(14) Uani 1 1 d
C31 C 0.36866(9) 0.44099(6) 0.33304(6) 0.00739(15) Uani 1 1 d
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'
O O 0.0106 0.0060 '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
O5 S1 O4 115.51(5)
O5 S1 O3 114.74(5)
O4 S1 O3 114.61(5)
O5 S1 C17 103.81(4)
O4 S1 C17 103.06(4)
O3 S1 C17 102.70(4)
F1 C17 F2 107.85(7)
F1 C17 F3 107.39(7)
F2 C17 F3 107.63(7)
F1 C17 S1 111.76(6)
F2 C17 S1 111.18(6)
F3 C17 S1 110.84(6)
C13 O2 C7 121.94(7)
C18 O1 C27 118.19(7)
O2 C7 C10 120.21(8)
O2 C7 C21 113.16(7)
C10 C7 C21 126.62(7)
C7 C10 C12 120.19(7)
C13 C11 C12 119.82(8)
C10 C12 C11 117.45(7)
C10 C12 C16 122.88(7)
C11 C12 C16 119.64(8)
O2 C13 C11 120.22(7)
O2 C13 C22 111.69(7)
C11 C13 C22 127.93(8)
C20 C14 C25 120.81(8)
C16 C15 C25 128.12(8)
C15 C16 C12 121.75(8)
O1 C18 C20 115.16(7)
O1 C18 C19 124.77(8)
C20 C18 C19 120.06(7)
C23 C19 C18 119.54(8)
C14 C20 C18 120.04(7)
C7 C21 C30 109.80(7)
C7 C21 C26 109.78(7)
C30 C21 C26 109.33(8)
C7 C21 C28 108.09(7)
C30 C21 C28 110.27(7)
C26 C21 C28 109.55(8)
C13 C22 C31 110.41(7)
C13 C22 C24 110.22(7)
C31 C22 C24 109.59(7)
C13 C22 C29 107.55(7)
C31 C22 C29 109.58(8)
C24 C22 C29 109.46(8)
C19 C23 C25 120.91(7)
C23 C25 C14 118.50(7)
C23 C25 C15 124.15(7)
C14 C25 C15 117.30(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 O5 1.4444(8)
S1 O4 1.4470(8)
S1 O3 1.4483(8)
S1 C17 1.8313(10)
F1 C17 1.3335(10)
F2 C17 1.3372(11)
F3 C17 1.3411(11)
O2 C13 1.3502(11)
O2 C7 1.3503(11)
O1 C18 1.3529(10)
O1 C27 1.4301(12)
C7 C10 1.3612(12)
C7 C21 1.5121(13)
C10 C12 1.4135(12)
C11 C13 1.3658(12)
C11 C12 1.4166(12)
C12 C16 1.4369(12)
C13 C22 1.5081(12)
C14 C20 1.3796(12)
C14 C25 1.4120(12)
C15 C16 1.3585(12)
C15 C25 1.4455(12)
C18 C20 1.3986(12)
C18 C19 1.4015(12)
C19 C23 1.3914(12)
C21 C30 1.5313(13)
C21 C26 1.5367(12)
C21 C28 1.5421(14)
C22 C31 1.5335(13)
C22 C24 1.5379(12)
C22 C29 1.5436(14)
C23 C25 1.4028(12)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660213
