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_3000407
_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         'C39 H40 N2 O3 S2'
_chemical_formula_sum            'C39 H40 N2 O3 S2'
_chemical_formula_weight         648.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_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(6)
_cell_angle_beta                 106.899(8)
_cell_angle_gamma                90.000(6)
_cell_formula_units_Z            8
_cell_length_a                   22.4116(16)
_cell_length_b                   18.4777(13)
_cell_length_c                   17.2409(12)
_cell_measurement_reflns_used    58940
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.254
_cell_measurement_theta_min      2.060
_cell_volume                     6831.4(9)
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Rigaku MicroMax-007HF, Pilatus 3R 200K-A, AFC Kappa goniometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1833
_diffrn_reflns_av_unetI/netI     0.1228
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            58940
_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         68.254
_diffrn_reflns_theta_min         2.060
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     835
_refine_ls_number_reflns         12449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0859
_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^)+(0.1222P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2121
_refine_ls_wR_factor_ref         0.2334
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8307
_reflns_number_total             12449
_reflns_threshold_expression     'I > 2\s(I)'
_journal_article_reference       e202202698
_cod_data_source_file            PTS_T2_trans-v0.2.0.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Releasing structure 3000407 into public domain as published material.

 Updating the publication title to match the published paper.
;
_cod_database_code               3000407
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.724
_shelx_estimated_absorpt_t_min   0.724
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01A(H01A,H01B), C01E(H01D,H01E), C01H(H01N,H01P), C01P(H01U,H01X), C01Q(H01H,
 H01K), C01T(H1,H), C01Z(H4,HC), C023(H02V,H02W), C024(H02X,H02Y), C025(H02D,
 H02E), C027(H02Z,HD), C02D(H02J,H02K), C02E(H6,HE), C02F(H02L,H02M), C02G(H02N,
 H02O), C02H(H02P,H02Q)
2.b Aromatic/amide H refined with riding coordinates:
 C00P(H00P), C00U(H00U), C00X(H00X), C011(H011), C014(H014), C015(H015),
 C019(H019), C01B(H01C), C01C(H01L), C01D(H01M), C01F(H01F), C01G(H01G),
 C01I(H01I), C01J(H01J), C01N(H01T), C01O(H01O), C01R(H01Z), C01S(H01),
 C01U(H2), C01V(H01V), C01W(H01W), C01Y(H01Y), C020(H020), C022(H022),
 C028(H028), C029(H029), C02A(H02), C02B(H02I), C02C(H5), C02I(H02R)
2.c Idealised Me refined as rotating group:
 C01L(H01Q,H01R,H01S), C01X(H3,HA,HB), C021(H02A,H02B,H02C), C026(H02F,H02G,
 H02H), C02J(H7,HF,HG), C02K(H02S,H02T,H02U)
;
_shelx_res_checksum              66638
_shelx_hkl_checksum              99968
_olex2_submission_original_sample_id PTS_T2_trans
_olex2_submission_special_instructions 'No special instructions were received'