Actuation performance of a photo-bending crystal modeled by machine learning-based regression
Ishizaki, Kazuki; Sugimoto, Ryota; Hagiwara, Yuki; Koshima, Hideko; Taniguchi, Takuya; Asahi, Toru; CrystEngComm 23 (2021) 5839–5847; doi:10.1039/D1CE00208B

data_7242373
_publ_section_title
;
 Actuation performance of a photo-bending crystal modeled by machine
 learning-based regression
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              5839
_journal_page_last               5847
_journal_paper_doi               10.1039/D1CE00208B
_journal_volume                  23
_journal_year                    2021
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C27 H33 N O'
_chemical_formula_sum            'C27 H33 N O'
_chemical_formula_weight         387.54
_chemical_melting_point          397
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-02 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3282(8)
_cell_length_b                   9.8266(12)
_cell_length_c                   39.383(5)
_cell_measurement_reflns_used    13137
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.26
_cell_measurement_theta_min      2.07
_cell_volume                     2449.0(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  RAPID
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            29817
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         2.316
_exptl_absorpt_coefficient_mu    0.063
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR(Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.121
_refine_diff_density_min         -0.110
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details
;
 Flack x determined using 798 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.8(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4483
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.2160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1545
_reflns_Friedel_coverage         0.712
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2741
_reflns_number_total             4483
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00208b5.cif
_cod_data_source_block           shelxt_a
_cod_depositor_comments          'Adding full bibliography for 7242373.cif.'
_cod_database_code               7242373
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
C00H \\sim C0AA \\sim C00U \\sim C1AA: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C00H \\sim C00S \\sim C00T \\sim C00R: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
3. Rigid body (RIGU) restrains
 C00H, C0AA, C00U, C1AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00H, C00S, C00T, C00R
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C00U)=Sof(H1AA)=Sof(HD)=Sof(HE)=
 Sof(C1AA)=Sof(H1AB)=Sof(H1AC)=Sof(H1AD)=1-FVAR(1)
 Sof(C00R)=Sof(H00W)=Sof(H00X)=Sof(H00Y)=Sof(C00S)=Sof(H00Z)=Sof(H)=Sof(HA)=
 Sof(C00T)=Sof(H00)=Sof(HB)=Sof(HC)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C00I(H00I)
5.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F),
 C00G(H00G), C00J(H00J), C00K(H00K), C00L(H00L)
5.c Idealised Me refined as rotating group:
 C00N(H00B,H00H,H00M), C00O(H00N,H00O,H00P), C00P(H00Q,H00R,H00S), C00Q(H00T,
 H00U,H00V), C00R(H00W,H00X,H00Y), C00S(H00Z,H,HA), C00T(H00,HB,HC), C0AA(H0AA,
 H0AB,H0AC), C00U(H1AA,HD,HE), C1AA(H1AB,H1AC,H1AD)
5.d Idealised tetrahedral OH refined as rotating group:
 O001(H001)
;
_shelx_res_checksum              8209
_shelx_hkl_checksum              73142
_olex2_submission_special_instructions 'No special instructions were received'