#------------------------------------------------------------------------------
#$Date: 2016-10-07 23:53:44 +0200 (vie 07 de oct de 2016) $
#$Revision: 187034 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/55/7225550.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_7225550
loop_
_publ_author_name
'Fujinaga, Noriko'
'Nishikawa, Naoki'
'Nishimura, Ryo'
'Hyodo, Kengo'
'Yamazoe, Seiji'
'Kojima, Yuko'
'Yamamoto, Kazuki'
'Tsujioka, Tsuyoshi'
'Morimoto, Masakazu'
'Yokojima, Satoshi'
'Nakamura, Shinichiro'
'Uchida, Kingo'
_publ_section_title
;
 Photoinduced topographical changes on microcrystalline surfaces of
 diarylethenes
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              7229
_journal_paper_doi               10.1039/C6CE00718J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C28 H22 F6 S2'
_chemical_formula_weight         536.58
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2015-02-18 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.0690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1677(5)
_cell_length_b                   14.6615(8)
_cell_length_c                   17.0409(9)
_cell_measurement_reflns_used    6609
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.49
_cell_volume                     2441.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23575
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.9725
_exptl_absorpt_correction_T_min  0.8962
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS; Sheldrick 1997 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0399
_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)+(0.0402P)²+2.0183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                3952
_reflns_number_total             4313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00718j2.cif
_cod_data_source_block           ku81
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7225550--7225551.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7225550
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
C1 C 0.3847(2) 0.87752(15) 1.09208(13) 0.0277(5) Uani 1 1 d .
H1A H 0.3021 0.8696 1.1104 0.042 Uiso 1 1 calc R
H1B H 0.4141 0.9414 1.0991 0.042 Uiso 1 1 calc R
H1C H 0.4578 0.8383 1.1245 0.042 Uiso 1 1 calc R
C2 C 0.4784(2) 0.86372(15) 0.96941(14) 0.0265(5) Uani 1 1 d .
H2A H 0.5535 0.8253 1.0007 0.040 Uiso 1 1 calc R
H2B H 0.5070 0.9278 0.9749 0.040 Uiso 1 1 calc R
H2C H 0.4545 0.8461 0.9117 0.040 Uiso 1 1 calc R
C3 C 0.3536(2) 0.85136(13) 1.00205(12) 0.0178(4) Uani 1 1 d .
H3 H 0.2803 0.8933 0.9705 0.021 Uiso 1 1 calc R
C4 C 0.29988(19) 0.75567(13) 0.98730(11) 0.0158(4) Uani 1 1 d .
C5 C 0.17161(19) 0.72613(13) 0.94662(11) 0.0159(4) Uani 1 1 d .
C6 C 0.1596(2) 0.62723(14) 0.94538(11) 0.0169(4) Uani 1 1 d .
C7 C 0.0501(2) 0.57055(14) 0.90618(12) 0.0218(5) Uani 1 1 d .
H7 H -0.0347 0.5965 0.8766 0.026 Uiso 1 1 calc R
C8 C 0.0654(2) 0.47717(15) 0.91048(13) 0.0246(5) Uani 1 1 d .
H8 H -0.0087 0.4391 0.8832 0.029 Uiso 1 1 calc R
C9 C 0.1893(2) 0.43787(14) 0.95472(13) 0.0239(5) Uani 1 1 d .
H9 H 0.1979 0.3733 0.9575 0.029 Uiso 1 1 calc R
C10 C 0.2985(2) 0.49130(14) 0.99422(12) 0.0215(4) Uani 1 1 d .
H10 H 0.3822 0.4646 1.0248 0.026 Uiso 1 1 calc R
C11 C 0.2836(2) 0.58575(14) 0.98829(12) 0.0174(4) Uani 1 1 d .
C12 C 0.05719(19) 0.78923(13) 0.91075(11) 0.0152(4) Uani 1 1 d .
C13 C -0.0653(2) 0.79442(15) 0.94397(12) 0.0212(5) Uani 1 1 d .
C14 C -0.1430(2) 0.88050(14) 0.90541(13) 0.0208(5) Uani 1 1 d .
C15 C -0.0919(2) 0.89621(14) 0.83001(12) 0.0197(4) Uani 1 1 d .
C16 C 0.0442(2) 0.84855(13) 0.84888(12) 0.0158(4) Uani 1 1 d .
C17 C 0.0887(2) 0.70412(14) 0.72827(13) 0.0206(4) Uani 1 1 d .
H17A H 0.1217 0.6646 0.7761 0.031 Uiso 1 1 calc R
H17B H 0.1108 0.6765 0.6811 0.031 Uiso 1 1 calc R
H17C H -0.0107 0.7115 0.7164 0.031 Uiso 1 1 calc R
C18 C 0.1563(2) 0.79523(13) 0.74546(12) 0.0174(4) Uani 1 1 d .
C19 C 0.13727(19) 0.86241(13) 0.79707(12) 0.0156(4) Uani 1 1 d .
C20 C 0.21262(19) 0.94455(13) 0.79393(12) 0.0157(4) Uani 1 1 d .
C21 C 0.2907(2) 0.93668(13) 0.74035(12) 0.0160(4) Uani 1 1 d .
C22 C 0.3863(2) 1.00245(14) 0.71985(11) 0.0164(4) Uani 1 1 d .
C23 C 0.3533(2) 1.09495(14) 0.70901(12) 0.0183(4) Uani 1 1 d .
H23 H 0.2690 1.1162 0.7159 0.022 Uiso 1 1 calc R
C24 C 0.4422(2) 1.15598(14) 0.68830(12) 0.0205(4) Uani 1 1 d .
H24 H 0.4188 1.2188 0.6816 0.025 Uiso 1 1 calc R
C25 C 0.5650(2) 1.12585(14) 0.67733(12) 0.0200(4) Uani 1 1 d .
H25 H 0.6254 1.1677 0.6626 0.024 Uiso 1 1 calc R
C26 C 0.5993(2) 1.03461(15) 0.68793(12) 0.0205(4) Uani 1 1 d .
H26 H 0.6836 1.0138 0.6806 0.025 Uiso 1 1 calc R
C27 C 0.5110(2) 0.97312(14) 0.70924(11) 0.0180(4) Uani 1 1 d .
H27 H 0.5357 0.9106 0.7167 0.022 Uiso 1 1 calc R
C28 C 0.2105(2) 1.02757(13) 0.84579(12) 0.0197(4) Uani 1 1 d .
H28A H 0.3013 1.0560 0.8610 0.030 Uiso 1 1 calc R
H28B H 0.1861 1.0094 0.8953 0.030 Uiso 1 1 calc R
H28C H 0.1429 1.0712 0.8148 0.030 Uiso 1 1 calc R
F1 F -0.03058(13) 0.79776(11) 1.02619(7) 0.0357(3) Uani 1 1 d .
F2 F -0.15033(12) 0.72147(8) 0.92213(8) 0.0287(3) Uani 1 1 d .
F3 F -0.10592(14) 0.95148(9) 0.95693(8) 0.0334(3) Uani 1 1 d .
F4 F -0.27950(12) 0.87184(9) 0.88795(8) 0.0285(3) Uani 1 1 d .
F5 F -0.08756(12) 0.98577(8) 0.81237(8) 0.0287(3) Uani 1 1 d .
F6 F -0.18103(12) 0.85726(9) 0.76345(7) 0.0261(3) Uani 1 1 d .
S1 S 0.41005(5) 0.66601(3) 1.02717(3) 0.01747(13) Uani 1 1 d .
S2 S 0.26869(5) 0.83106(3) 0.69305(3) 0.01780(13) 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'
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
C3 C1 H1A 109.5
C3 C1 H1B 109.5
H1A C1 H1B 109.5
C3 C1 H1C 109.5
H1A C1 H1C 109.5
H1B C1 H1C 109.5
C3 C2 H2A 109.5
C3 C2 H2B 109.5
H2A C2 H2B 109.5
C3 C2 H2C 109.5
H2A C2 H2C 109.5
H2B C2 H2C 109.5
C4 C3 C1 111.55(16)
C4 C3 C2 110.46(17)
C1 C3 C2 111.94(18)
C4 C3 H3 107.6
C1 C3 H3 107.6
C2 C3 H3 107.6
C5 C4 C3 129.26(18)
C5 C4 S1 112.32(15)
C3 C4 S1 118.42(14)
C4 C5 C6 112.82(17)
C4 C5 C12 122.83(18)
C6 C5 C12 124.31(17)
C7 C6 C11 118.04(19)
C7 C6 C5 130.59(19)
C11 C6 C5 111.29(17)
C8 C7 C6 120.1(2)
C8 C7 H7 120.0
C6 C7 H7 120.0
C7 C8 C9 120.6(2)
C7 C8 H8 119.7
C9 C8 H8 119.7
C10 C9 C8 120.9(2)
C10 C9 H9 119.5
C8 C9 H9 119.5
C9 C10 C11 118.3(2)
C9 C10 H10 120.9
C11 C10 H10 120.9
C10 C11 C6 122.05(19)
C10 C11 S1 126.32(16)
C6 C11 S1 111.60(15)
C16 C12 C5 128.59(18)
C16 C12 C13 110.49(17)
C5 C12 C13 120.92(17)
F1 C13 F2 106.06(16)
F1 C13 C12 112.75(16)
F2 C13 C12 112.74(17)
F1 C13 C14 111.74(17)
F2 C13 C14 108.43(16)
C12 C13 C14 105.16(16)
F4 C14 F3 107.66(16)
F4 C14 C15 113.49(17)
F3 C14 C15 109.39(17)
F4 C14 C13 113.25(17)
F3 C14 C13 109.76(17)
C15 C14 C13 103.22(16)
F5 C15 F6 106.07(16)
F5 C15 C16 114.52(17)
F6 C15 C16 110.07(16)
F5 C15 C14 111.88(17)
F6 C15 C14 109.43(16)
C16 C15 C14 104.87(16)
C12 C16 C19 128.16(18)
C12 C16 C15 110.69(18)
C19 C16 C15 120.83(17)
C18 C17 H17A 109.5
C18 C17 H17B 109.5
H17A C17 H17B 109.5
C18 C17 H17C 109.5
H17A C17 H17C 109.5
H17B C17 H17C 109.5
C19 C18 C17 129.08(18)
C19 C18 S2 110.29(15)
C17 C18 S2 120.53(15)
C18 C19 C20 114.07(18)
C18 C19 C16 120.85(18)
C20 C19 C16 125.07(17)
C21 C20 C19 111.56(18)
C21 C20 C28 124.27(18)
C19 C20 C28 124.12(17)
C20 C21 C22 129.99(18)
C20 C21 S2 111.18(15)
C22 C21 S2 118.83(15)
C23 C22 C27 118.34(18)
C23 C22 C21 121.01(18)
C27 C22 C21 120.63(18)
C24 C23 C22 120.75(19)
C24 C23 H23 119.6
C22 C23 H23 119.6
C23 C24 C25 120.30(19)
C23 C24 H24 119.9
C25 C24 H24 119.9
C26 C25 C24 119.68(19)
C26 C25 H25 120.2
C24 C25 H25 120.2
C25 C26 C27 120.32(19)
C25 C26 H26 119.8
C27 C26 H26 119.8
C26 C27 C22 120.61(19)
C26 C27 H27 119.7
C22 C27 H27 119.7
C20 C28 H28A 109.5
C20 C28 H28B 109.5
H28A C28 H28B 109.5
C20 C28 H28C 109.5
H28A C28 H28C 109.5
H28B C28 H28C 109.5
C11 S1 C4 91.97(10)
C18 S2 C21 92.89(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C3 1.527(3)
C1 H1A 0.9800
C1 H1B 0.9800
C1 H1C 0.9800
C2 C3 1.530(3)
C2 H2A 0.9800
C2 H2B 0.9800
C2 H2C 0.9800
C3 C4 1.501(3)
C3 H3 1.0000
C4 C5 1.367(3)
C4 S1 1.7386(19)
C5 C6 1.455(3)
C5 C12 1.480(3)
C6 C7 1.401(3)
C6 C11 1.409(3)
C7 C8 1.378(3)
C7 H7 0.9500
C8 C9 1.400(3)
C8 H8 0.9500
C9 C10 1.374(3)
C9 H9 0.9500
C10 C11 1.394(3)
C10 H10 0.9500
C11 S1 1.734(2)
C12 C16 1.345(3)
C12 C13 1.506(3)
C13 F1 1.348(2)
C13 F2 1.361(2)
C13 C14 1.537(3)
C14 F4 1.342(2)
C14 F3 1.346(2)
C14 C15 1.531(3)
C15 F5 1.350(2)
C15 F6 1.366(2)
C15 C16 1.503(3)
C16 C19 1.476(3)
C17 C18 1.493(3)
C17 H17A 0.9800
C17 H17B 0.9800
C17 H17C 0.9800
C18 C19 1.369(3)
C18 S2 1.716(2)
C19 C20 1.436(3)
C20 C21 1.371(3)
C20 C28 1.508(3)
C21 C22 1.478(3)
C21 S2 1.732(2)
C22 C23 1.397(3)
C22 C27 1.397(3)
C23 C24 1.385(3)
C23 H23 0.9500
C24 C25 1.385(3)
C24 H24 0.9500
C25 C26 1.381(3)
C25 H25 0.9500
C26 C27 1.389(3)
C26 H26 0.9500
C27 H27 0.9500
C28 H28A 0.9800
C28 H28B 0.9800
C28 H28C 0.9800
