Light-Responsive Oligothiophenes Incorporating Phothocromic Torsional Switches
Augustina Jozeliūnaitė; Aiman Rahmanudin; Emilie Baudat; Saulius Gražulis; Kevin Sivula; Daniele Fazzi; Edvinas Orentas; Giuseppe Sforazzini; Chemistry – A European Journal  (2022) –; doi:10.1002/chem.202202698

data_3000409
_publ_section_title
;
 Light-Responsive Oligothiophenes Incorporating Phothocromic Torsional
 Switches
;
_journal_name_full               'Chemistry -- A European Journal'
_journal_paper_doi               10.1002/chem.202202698
_journal_year                    2022
_chemical_formula_moiety         'C55 H48 N2 O3 S6'
_chemical_formula_sum            'C55 H48 N2 O3 S6'
_chemical_formula_weight         977.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90.000(4)
_cell_angle_beta                 106.823(4)
_cell_angle_gamma                90.000(4)
_cell_formula_units_Z            8
_cell_length_a                   16.1211(11)
_cell_length_b                   24.6050(17)
_cell_length_c                   27.4779(19)
_cell_measurement_temperature    100
_cell_volume                     10432.9(13)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            40475
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.253
_diffrn_reflns_theta_min         3.386
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    2.765
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4096
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         9514
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0349
_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/[\s^2^(Fo^2^)+(0.0636P)^2^+3.4361P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1040
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8306
_reflns_number_total             9514
_reflns_threshold_expression     'I > 2\s(I)'
_journal_article_reference       e202202698
_cod_data_source_file            PTS_T6_IV-v0.4.0.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Releasing structure 3000409 into public domain as published material.'
_cod_database_code               3000409
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.874
_shelx_estimated_absorpt_t_min   0.874
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C2AA \\sim C01Q: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C0AA \\sim C01G: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C01T \\sim C4AA: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C01U \\sim C01V: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C01S \\sim C3AA: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C01O \\sim C1AA: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C1AA) \\sim Ueq, Uanis(C01O) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Sof(H01D)=Sof(H01E)=Sof(H01Q)=Sof(H01R)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=
 Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(C3AA)=
 Sof(H3AA)=Sof(H3AB)=Sof(C4AA)=Sof(H4AA)=Sof(C01V)=Sof(H6)=Sof(HC)=1-FVAR(1)
 Sof(H012)=Sof(H01B)=Sof(H01C)=Sof(C01G)=Sof(H01L)=Sof(H01M)=Sof(H01O)=
 Sof(H01P)=Sof(C01O)=Sof(H01Z)=Sof(H)=Sof(C01Q)=Sof(H1)=Sof(HA)=Sof(C01S)=
 Sof(H3)=Sof(HB)=Sof(C01T)=Sof(H4)=Sof(C01U)=Sof(H5)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C00Y(H00E,H00G), C01B(H01B,H01C), C01B(H01D,H01E), C01G(H01L,H01M), C01J(H01Q,
 H01R), C01N(H01X,H01Y), C01O(H01Z,H), C01Q(H1,HA), C01S(H3,HB), C0AA(H0AA,
 H0AB), C1AA(H1AA,H1AB), C3AA(H3AA,H3AB), C01V(H6,HC)
4.b Secondary CH2 refined with riding coordinates and stretchable bonds:
 C01J(H01O,H01P), C2AA(H2AA,H2AB)
4.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00F(H00F), C00K(H00K), C00O(H00O), C00T(H00T), C00W(H00W),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C016(H016), C019(H019),
 C01A(H01A), C01C(H01F), C01D(H01G), C01F(H01K), C01I(H01N), C01K(H01S),
 C01M(H01W), C01P(H01), C01R(H2), C01T(H4), C01U(H5), C4AA(H4AA)
4.d Idealised Me refined as rotating group:
 C00R(H00A,H00C,H00D), C01E(H01H,H01I,H01J), C01L(H01T,H01U,H01V)
;
_shelx_res_checksum              69681
_shelx_hkl_checksum              26699
_shelx_fab_checksum              3589
_olex2_submission_original_sample_id PTS_T6_IV
_olex2_submission_special_instructions 'No special instructions were received'