Sign control of circularly polarized luminescence of chiral Schiff-base Zn(II) complexes through coordination geometry changes
Ikeshita, Masahiro; Mizugaki, Momo; Ishikawa, Takahiro; Matsudaira, Kana; Kitahara, Maho; Imai, Yoshitane; Tsuno, Takashi; Chemical Communications  (2022) –; doi:10.1039/D2CC01959K

data_7130189
_publ_section_title
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 Sign control of circularly polarized luminescence of chiral Schiff-base
 Zn(II) complexes through coordination geometry changes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01959K
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C38 H32 N2 O2 Zn'
_chemical_formula_sum            'C38 H32 N2 O2 Zn'
_chemical_formula_weight         614.085
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_symmetry_Int_Tables_number      152
_audit_creation_date             2022-05-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-05-24 deposited with the CCDC.	2022-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.6360(5)
_cell_length_b                   8.6360(5)
_cell_length_c                   34.785(2)
_cell_measurement_reflns_used    2615
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2950
_cell_measurement_theta_min      2.7150
_cell_volume                     2246.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -36.00  70.00   0.50   15.66    --   20.00  54.00-150.00  212
  2  \w     83.00 109.00   0.50   15.66    --   20.00  54.00-150.00   52
  3  \w    -23.00   3.00   0.50   15.66    --   20.00  54.00  60.00   52
  4  \w    -63.00 -10.00   0.50   15.66    --   20.00  54.00-180.00  106
  5  \w    -13.00  31.00   0.50   15.66    --   20.00  54.00 120.00   88
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II (JP)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            10148
_diffrn_reflns_point_group_measured_fraction_full 0.9698
_diffrn_reflns_point_group_measured_fraction_max 0.9659
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       plate
_exptl_crystal_F_000             961.544
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.123
_refine_diff_density_max         0.6219
_refine_diff_density_min         -0.4907
_refine_diff_density_rms         0.0657
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.002(7)
_refine_ls_d_res_high            0.8109
_refine_ls_d_res_low             7.4790
_refine_ls_goodness_of_fit_ref   1.0673
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     305
_refine_ls_number_reflns         2858
_refine_ls_number_restraints     310
_refine_ls_restrained_S_all      1.0079
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+0.1743P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0619
_reflns_Friedel_coverage         0.915
_reflns_limit_h_max              9
_reflns_limit_h_min              -8
_reflns_limit_k_max              5
_reflns_limit_k_min              -5
_reflns_limit_l_max              42
_reflns_limit_l_min              -42
_reflns_number_gt                2437
_reflns_number_total             2858
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2cc01959k2.cif
_cod_data_source_block           exp_305
_cod_original_sg_symbol_Hall     ' P 31 2"'
_cod_database_code               7130189
_olex2_refinement_description
;
1. Restrained distances
 Zn2-O002 \\sim Zn2-O0
 with sigma of 0.02
 C00C-C00G \\sim C4-C6
 with sigma of 0.04
 O002-C007 \\sim O0-C1
 with sigma of 0.02
 C007-C00C \\sim C1-C4
 with sigma of 0.04
 N1-C009 \\sim N1-C2
 with sigma of 0.02
 C006-C007 \\sim C0-C1
 with sigma of 0.02
 C006-C00F \\sim C0-C5
 with sigma of 0.02
 C009-C00C \\sim C2-C4
 with sigma of 0.04
 C006-C00G \\sim C0-C6
 with sigma of 0.02
 C00F-C00G \\sim C5-C6
 with sigma of 0.04
 C007-C00A \\sim C1-C3
 with sigma of 0.02
 C009-C00A \\sim C2-C3
 with sigma of 0.02
 C007-C00G \\sim C1-C6
 with sigma of 0.04
 C00A-C00C \\sim C3-C4
 with sigma of 0.02
 C00C-C00L \\sim C4-C8
 with sigma of 0.02
 C00F-C00M \\sim C5-C00N
 with sigma of 0.04
 C00F-C00K \\sim C5-C7
 with sigma of 0.02
 C00J-C00L \\sim C9-C8
 with sigma of 0.04
 C00G-C00J \\sim C6-C9
 with sigma of 0.02
 C00G-C00L \\sim C6-C8
 with sigma of 0.02
 C006-C00L \\sim C0-C8
 with sigma of 0.04
 C007-C009 \\sim C1-C2
 with sigma of 0.04
 C00J-C00M \\sim C9-C00N
 with sigma of 0.02
 C007-C00F \\sim C1-C5
 with sigma of 0.04
 C00A-C00L \\sim C3-C8
 with sigma of 0.04
 C00K-C00M \\sim C7-C00N
 with sigma of 0.02
 Zn2-C007 \\sim Zn2-C1
 with sigma of 0.04
 C00G-C00M \\sim C6-C00N
 with sigma of 0.04
 O002-C006 \\sim O0-C0
 with sigma of 0.04
 C00J-C00K \\sim C9-C7
 with sigma of 0.04
 O002-C00A \\sim O0-C3
 with sigma of 0.04
 N1-C00A \\sim N1-C3
 with sigma of 0.04
 C006-C00A \\sim C0-C3
 with sigma of 0.04
 C006-C00J \\sim C0-C9
 with sigma of 0.04
 C006-C00K \\sim C0-C7
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C009 \\sim C2: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(O002) \\sim Ueq, Uanis(C007) \\sim Ueq, Uanis(O0) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(C009) \\sim Ueq, Uanis(C00A) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 O0, C7, C5, C0, C9, C1, C6, C2, C8, C3, C00N, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O002, C00J, C00F, C006, C00L, C007, C00G, C009, C00K, C00A, C00M, C00C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O0)=Sof(C0)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(C4)=Sof(H4)=Sof(C5)=
 Sof(H5)=Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C00N)=
 Sof(H00N)=1-FVAR(1)
 Sof(O002)=Sof(C006)=Sof(C007)=Sof(C009)=Sof(H009)=Sof(C00A)=Sof(C00C)=
 Sof(H00C)=Sof(C00F)=Sof(H00F)=Sof(C00G)=Sof(C00J)=Sof(H00J)=Sof(C00K)=
 Sof(H00K)=Sof(C00L)=Sof(H00L)=Sof(C00M)=Sof(H00M)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C005(H005)
5.b Aromatic/amide H refined with riding coordinates:
 C004(H004), C009(H009), C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E),
 C00F(H00F), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C2(H2),
  C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C00N(H00N)
5.c Idealised Me refined as rotating group:
 C00H(H00a,H00g,H00h)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;