Aggregation-induced emission of a bis(imino)acenaphthene zinc complex with tetraphenylethene units.
Fumoto, Takuma; Tanaka, Ryo; Ooyama, Yousuke; Dalton transactions (Cambridge, England : 2003) 52 (2023) 5047–5055; doi:10.1039/d2dt03525a

data_7712343
_publ_section_title
;
 Aggregation-induced emission of a bis(imino)acenaphthene zinc complex
 with tetraphenylethene units.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5047
_journal_page_last               5055
_journal_paper_doi               10.1039/d2dt03525a
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C64 H44 Cl2 N2 Zn, C H2 Cl2'
_chemical_formula_sum            'C65 H46 Cl4 N2 Zn'
_chemical_formula_weight         1062.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-09-14
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2022-10-27 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                105.345(2)
_cell_angle_beta                 105.894(2)
_cell_angle_gamma                97.538(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3907(3)
_cell_length_b                   15.0562(3)
_cell_length_c                   17.4004(5)
_cell_measurement_reflns_used    15260
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      31.5010
_cell_measurement_theta_min      2.2040
_cell_volume                     2937.28(14)
_computing_cell_refinement       'CrysAlisPro 1.171.42.35a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.35a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.35a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.845
_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    -45.00  22.00   0.50    8.00    --  -12.32 100.00 -66.00  134
  2  \w    -25.00  22.00   0.50    8.00    --   13.26 100.00 -66.00   94
  3  \w    -16.00  52.00   0.50    8.00    --   13.26-100.00-171.00  136
  4  \w    -33.00   8.00   0.50    8.00    --  -12.32  57.00-180.00   82
  5  \w    -83.00 -45.00   0.50    8.00    --  -12.32-178.00 -30.00   76
  6  \w    -39.00  62.00   0.50    8.00    --  -12.32  77.00   0.00  202
  7  \w    -77.00 -44.00   0.50    8.00    --  -12.32-178.00   0.00   66
  8  \w    -64.00  36.00   0.50    8.00    --   13.26 -38.00-150.00  200
  9  \w     55.00  93.00   0.50    8.00    --   13.26-178.00   0.00   76
 10  \w     21.00  51.00   0.50    8.00    --   13.26 -99.00 150.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0413287000
_diffrn_orient_matrix_UB_12      -0.0052751000
_diffrn_orient_matrix_UB_13      0.0206629000
_diffrn_orient_matrix_UB_21      0.0444288000
_diffrn_orient_matrix_UB_22      0.0031057000
_diffrn_orient_matrix_UB_23      0.0370110000
_diffrn_orient_matrix_UB_31      0.0063345000
_diffrn_orient_matrix_UB_32      0.0496981000
_diffrn_orient_matrix_UB_33      0.0140652000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48324
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.527
_diffrn_reflns_theta_min         2.007
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.35a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.152
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         16552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0671
_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^)+(0.0789P)^2^+2.9221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1765
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11174
_reflns_number_total             16552
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03525a5.cif
_cod_data_source_block           exp_1144
_cod_depositor_comments
'Adding full bibliography for 7712343--7712344.cif.'
_cod_original_cell_volume        2937.28(13)
_cod_database_code               7712343
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C65H46Cl4N2Zn1
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.82
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C65(H65A,H65B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C48(H48),
  C49(H49), C50(H50), C51(H51), C52(H52), C55(H55), C56(H56), C57(H57),
 C58(H58), C59(H59), C61(H61), C62(H62), C63(H63), C64(H64)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              75291
_shelx_fab_checksum              35343
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.248
_oxdiff_exptl_absorpt_empirical_full_min 0.645