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_7130192
_publ_section_title
;
 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         'C46 H36 N2 O2 Zn'
_chemical_formula_sum            'C46 H36 N2 O2 Zn'
_chemical_formula_weight         714.206
_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'
_symmetry_Int_Tables_number      19
_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                90
_cell_formula_units_Z            4
_cell_length_a                   8.6130(5)
_cell_length_b                   14.1657(8)
_cell_length_c                   28.4939(15)
_cell_measurement_reflns_used    5157
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      27.0330
_cell_measurement_theta_min      2.4340
_cell_volume                     3476.5(3)
_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_ambient_temperature      173.15
_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     14.00 109.00   0.50  136.52    --   20.00  54.00 -30.00  190
  2  \w    -74.00  -1.00   0.50  136.52    --   20.00  54.00  60.00  146
  3  \w      3.00  62.00   0.50  136.52    --   20.00  54.00  60.00  118
  4  \w    -62.00 -37.00   0.50  136.52    --   20.00  54.00 -90.00   50
  5  \w     24.00 105.00   0.50  136.52    --   20.00  54.00 -90.00  162
  6  \w    -67.00 -34.00   0.50  136.52    --   20.00  54.00  30.00   66
  7  \w     16.00  61.00   0.50  136.52    --   20.00  54.00  30.00   90
  8  \w    -45.00  70.00   0.50  136.52    --   20.00  54.00 120.00  230
  9  \w    -48.00 -23.00   0.50  136.52    --   20.00  54.00 -30.00   50
;
_diffrn_measurement_device       'fixed-chi diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB mini2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.1291
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            33792
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.9997
_diffrn_reflns_theta_full        24.9998
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73360
_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    1.365
_exptl_crystal_description       plate
_exptl_crystal_F_000             1490.169
_exptl_crystal_preparation       CH2Cl2/EtOH
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.8146
_refine_diff_density_min         -0.5459
_refine_diff_density_rms         0.1013
_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   0.001(7)
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             10.0453
_refine_ls_goodness_of_fit_ref   1.0537
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    68
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0537
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0445P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0964
_reflns_Friedel_coverage         1.000
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              33
_reflns_limit_l_min              -33
_reflns_number_gt                5001
_reflns_number_total             6125
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2cc01959k2.cif
_cod_data_source_block           exp_386
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               7130192
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C00M(H00M), C013(H013)
1.b Aromatic/amide H refined with riding coordinates:
 C008(H008), C00D(H00D), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I),
 C00L(H00L), C00N(H00N), C00R(H00R), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C010(H010), C011(H011), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01d), C01B(H01e),
 C01C(H01f), C01D(H01g), C01E(H01h), C01F(H01i)
1.c Idealised Me refined as rotating group:
 C00Z(H00a,H00b,H00c), C012(H01a,H01b,H01c)
;
_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
;