#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:26:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180475 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/44/7214454.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_7214454
loop_
_publ_author_name
'Pietrzak, Mariusz'
'Dobkowski, Jacek'
'Gorski, Alexandr'
'Gawinkowski, Sylwester'
'Kijak, Michał'
'Luboradzki, Roman'
'Hansen, Poul Erik'
'Waluk, Jacek'
_publ_section_title
;
 Arresting consecutive steps of a photochromic reaction: studies of
 β-thioxoketones combining laser photolysis with NMR detection.
;
_journal_issue                   19
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              9128
_journal_page_last               9137
_journal_paper_doi               10.1039/c4cp00530a
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C15 H12 O S'
_chemical_formula_weight         240.31
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_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                 98.118(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4853(3)
_cell_length_b                   7.2462(2)
_cell_length_c                   13.1368(3)
_cell_measurement_temperature    100(1)
_cell_volume                     1176.59(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0142
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3838
_diffrn_reflns_theta_full        71.99
_diffrn_reflns_theta_max         71.99
_diffrn_reflns_theta_min         6.81
_exptl_absorpt_coefficient_mu    2.254
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2248
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0461P)²+0.7232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                2099
_reflns_number_total             2248
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4cp00530a2.cif
_cod_data_source_block           dpsx02
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7214454
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
_atom_site_refinement_flags
S1 S 0.69616(3) 0.08732(6) 0.32752(3) 0.02266(14) Uani 1 1 d .
O1 O 0.48314(9) 0.04283(17) 0.21611(9) 0.0230(3) Uani 1 1 d .
H1O H 0.5364 0.0335 0.2601 0.035 Uiso 1 1 calc R
C6 C 0.41549(12) 0.1782(2) 0.05794(12) 0.0174(3) Uani 1 1 d .
C8 C 0.60985(12) 0.2170(2) 0.13692(12) 0.0178(3) Uani 1 1 d .
H8 H 0.6203 0.2847 0.0790 0.021 Uiso 1 1 calc R
C5 C 0.42884(12) 0.2559(2) -0.03668(12) 0.0204(3) Uani 1 1 d .
H5 H 0.4979 0.2838 -0.0508 0.024 Uiso 1 1 calc R
C14 C 0.97683(13) 0.4195(2) 0.25638(13) 0.0231(4) Uani 1 1 d .
H14 H 1.0239 0.4717 0.3098 0.028 Uiso 1 1 calc R
C7 C 0.50749(12) 0.1444(2) 0.13927(12) 0.0175(3) Uani 1 1 d .
C4 C 0.33985(13) 0.2916(2) -0.10967(13) 0.0235(4) Uani 1 1 d .
H4 H 0.3495 0.3427 -0.1727 0.028 Uiso 1 1 calc R
C2 C 0.22197(13) 0.1728(2) 0.00402(13) 0.0238(4) Uani 1 1 d .
H2 H 0.1527 0.1452 0.0177 0.029 Uiso 1 1 calc R
C13 C 1.00633(13) 0.4098(2) 0.15884(14) 0.0233(4) Uani 1 1 d .
H13 H 1.0739 0.4518 0.1473 0.028 Uiso 1 1 calc R
C10 C 0.80468(12) 0.2766(2) 0.19438(12) 0.0171(3) Uani 1 1 d .
C1 C 0.31072(13) 0.1350(2) 0.07720(12) 0.0211(3) Uani 1 1 d .
H1 H 0.3007 0.0807 0.1393 0.025 Uiso 1 1 calc R
C9 C 0.69963(12) 0.1974(2) 0.21448(12) 0.0176(3) Uani 1 1 d .
C15 C 0.87736(12) 0.3517(2) 0.27500(12) 0.0202(3) Uani 1 1 d .
H15 H 0.8589 0.3560 0.3411 0.024 Uiso 1 1 calc R
C3 C 0.23609(13) 0.2514(2) -0.08904(13) 0.0240(4) Uani 1 1 d .
H3 H 0.1764 0.2773 -0.1377 0.029 Uiso 1 1 calc R
C12 C 0.93455(13) 0.3370(2) 0.07819(13) 0.0225(3) Uani 1 1 d .
H12 H 0.9540 0.3310 0.0125 0.027 Uiso 1 1 calc R
C11 C 0.83361(12) 0.2733(2) 0.09582(12) 0.0192(3) Uani 1 1 d .
H11 H 0.7851 0.2281 0.0413 0.023 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
C5 C6 C1 118.84(14)
C5 C6 C7 122.24(14)
C1 C6 C7 118.90(14)
C7 C8 C9 125.90(15)
C4 C5 C6 120.45(14)
C13 C14 C15 120.43(15)
O1 C7 C8 122.79(14)
O1 C7 C6 114.01(13)
C8 C7 C6 123.17(14)
C5 C4 C3 120.25(15)
C3 C2 C1 120.33(15)
C14 C13 C12 119.82(15)
C11 C10 C15 118.91(14)
C11 C10 C9 120.58(14)
C15 C10 C9 120.50(14)
C2 C1 C6 120.31(15)
C8 C9 C10 117.57(14)
C8 C9 S1 124.40(12)
C10 C9 S1 118.02(11)
C14 C15 C10 120.21(15)
C2 C3 C4 119.80(15)
C11 C12 C13 120.00(15)
C12 C11 C10 120.58(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C9 1.6915(16)
O1 C7 1.3190(19)
C6 C5 1.396(2)
C6 C1 1.402(2)
C6 C7 1.475(2)
C8 C7 1.386(2)
C8 C9 1.412(2)
C5 C4 1.386(2)
C14 C13 1.384(3)
C14 C15 1.389(2)
C4 C3 1.391(2)
C2 C3 1.382(2)
C2 C1 1.388(2)
C13 C12 1.391(2)
C10 C11 1.393(2)
C10 C15 1.403(2)
C10 C9 1.489(2)
C12 C11 1.392(2)
