Zincafluorene complex with an empty C-Zn π orbital that captures visible light.
Iwamoto, Hidemitsu; Sunada, Yusuke; Wada, Yoshimasa; Chemical science 17 (2026) 3023–3030; doi:10.1039/d5sc09340f

data_1576519
_publ_section_title
;
 Zincafluorene complex with an empty C-Zn &#x3c0; orbital that captures
 visible light.
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              3023
_journal_page_last               3030
_journal_paper_doi               10.1039/d5sc09340f
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C39 H44 N2 Zn'
_chemical_formula_sum            'C39 H44 N2 Zn'
_chemical_formula_weight         606.17
_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     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2024-09-06 deposited with the CCDC.	2026-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                82.334(6)
_cell_angle_beta                 83.447(6)
_cell_angle_gamma                77.717(6)
_cell_formula_units_Z            4
_cell_length_a                   12.5737(14)
_cell_length_b                   15.7270(17)
_cell_length_c                   16.9192(18)
_cell_measurement_reflns_used    21449
_cell_measurement_temperature    100
_cell_measurement_theta_max      15.78
_cell_measurement_theta_min      0.78
_cell_volume                     3227.2(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS IV'
_diffrn_measurement_method       \w
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41440
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            95832
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        14.397
_diffrn_reflns_theta_max         15.609
_diffrn_reflns_theta_min         0.711
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     773
_refine_ls_number_reflns         14791
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0614P)^2^+0.4301P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11408
_reflns_number_total             14791
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d5sc09340f2.cif
_cod_data_source_block           C39H44N2Zn
_cod_database_code               1576519
_shelx_res_checksum              64936