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_1576522
_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 H46 N2 Zn'
_chemical_formula_sum            'C39 H46 N2 Zn'
_chemical_formula_weight         608.15
_chemical_name_systematic        C39H46N2Zn
_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             2024-09-06
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-09-06 deposited with the CCDC.	2026-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                83.5030(10)
_cell_angle_beta                 84.1410(10)
_cell_angle_gamma                78.0220(10)
_cell_formula_units_Z            4
_cell_length_a                   12.64660(10)
_cell_length_b                   15.99050(10)
_cell_length_c                   17.01430(10)
_cell_measurement_reflns_used    126080
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.6880
_cell_measurement_theta_min      2.5580
_cell_volume                     3333.24(4)
_computing_cell_refinement       'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123
_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 0.897
_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    -10.00  61.00   0.50   11.77    --    3.78  76.00 -57.00  142
  2  \w    -67.00  23.00   0.50   11.77    --    3.78 -76.00 176.00  180
  3  \w    -72.00 -16.00   0.50   11.77    --   -3.00 -77.00  90.00  112
  4  \w    -12.00  14.00   0.50   11.77    --   -3.00 -77.00  90.00   52
  5  \w    -11.00  27.00   0.50   11.77    --    3.78 -99.00-120.00   76
  6  \w     -9.00  26.00   0.50   11.77    --    3.78 -99.00  60.00   70
  7  \w    -11.00  34.00   0.50   11.77    --    3.78 -99.00 -60.00   90
  8  \w    -11.00  21.00   0.50   11.77    --    3.78 -99.00  90.00   64
  9  \w     -2.00  37.00   0.50   11.77    --    3.78  38.00-180.00   78
 10  \w      1.00  34.00   0.50   11.77    --    3.78 -99.00   0.00   66
 11  \w     44.00  69.00   0.50   11.77    --   -2.84  76.00 -57.00   50
 12  \w      7.00  33.00   0.50   11.77    --    3.78 -99.00-150.00   52
 13  \w    -10.00  71.00   0.50   11.77    --   -2.84  19.00  30.00  162
 14  \w    -10.00  71.00   0.50   11.77    --   -2.84  19.00 -90.00  162
 15  \w    -10.00  71.00   0.50   11.77    --   -2.84  19.00  60.00  162
 16  \w    -68.00  52.00   0.50   11.77    --    3.78   0.00-180.00  240
 17  \w    -70.00  11.00   0.50   11.77    --    3.78 -19.00  90.00  162
 18  \w    -69.00  13.00   0.50   11.77    --    3.78 -22.00 158.24  164
 19  \w    -69.00  12.00   0.50   11.77    --    3.78 -15.00-146.47  162
 20  \w    -70.00  12.00   0.50   11.77    --    3.78 -21.00   1.01  164
 21  \w    -69.00  13.00   0.50   11.77    --    3.78 -22.00 -28.70  164
 22  \w     -4.00  75.00   0.50   11.77    --    3.78  38.00-120.00  158
 23  \w    -69.00  13.00   0.50   11.77    --    3.78 -22.00-101.06  164
 24  \w    -70.00  12.00   0.50   11.77    --    3.78 -21.00 -50.20  164
 25  \w    -11.00  34.00   0.50   11.77    --    3.78 -99.00-180.00   90
 26  \w     15.00  45.00   0.50   11.77    --    3.78-120.00 -55.11   60
 27  \w     23.00  55.00   0.50   11.77    --    3.78-135.00 108.20   64
 28  \w    -68.00  25.00   0.50   11.77    --    3.78 -77.00 -30.00  186
 29  \w    -70.00  12.00   0.50   11.77    --    3.78 -23.00 120.04  164
 30  \w    -69.00  13.00   0.50   11.77    --    3.78 -22.00  73.62  164
 31  \w    -70.00  12.00   0.50   11.77    --    3.78 -16.00  32.41  164
 32  \w    -11.00  34.00   0.50   11.77    --    3.78 -99.00 120.00   90
 33  \w    -10.00  71.00   0.50   11.77    --   -2.84  19.00  90.00  162
 34  \w    -70.00  11.00   0.50   11.77    --    3.78 -19.00-120.00  162
 35  \w    -69.00  12.00   0.50   11.77    --    3.78 -14.00 -77.69  162
 36  \w    -70.00  12.00   0.50   11.77    --    3.78 -18.00  57.27  164
 37  \w     -4.00  77.00   0.50   11.77    --    3.78  19.00 -30.00  162
 38  \w    -70.00  11.00   0.50   11.77    --    3.78 -19.00-180.00  162
 39  \w    -68.00  11.00   0.50   11.77    --    3.78 -12.00-170.07  158
 40  \w    -70.00  12.00   0.50   11.77    --    3.78 -16.00 -17.76  164
 41  \w    -70.00  12.00   0.50   11.77    --    3.78 -21.00  43.84  164
 42  \w      9.00  40.00   0.50   11.77    --    3.78-113.00-100.88   62
 43  \w    -70.00  12.00   0.50   11.77    --    3.78 -18.00 -37.44  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0269563000
_diffrn_orient_matrix_UB_12      -0.0399783000
_diffrn_orient_matrix_UB_13      0.0177663000
_diffrn_orient_matrix_UB_21      0.0149087000
_diffrn_orient_matrix_UB_22      0.0212548000
_diffrn_orient_matrix_UB_23      0.0303088000
_diffrn_orient_matrix_UB_31      -0.0485796000
_diffrn_orient_matrix_UB_32      -0.0049660000
_diffrn_orient_matrix_UB_33      0.0231904000
_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  0.0593
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            368151
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.099
_diffrn_reflns_theta_min         2.380
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.131a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         19244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.249
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1586
_refine_ls_wR_factor_ref         0.1645
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16473
_reflns_number_total             19244
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09340f2.cif
_cod_data_source_block           C39H46N2Zn
_cod_database_code               1576522
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.992
_shelx_estimated_absorpt_t_min   0.985
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C43(H43), C76(H76), C73(H73), C46(H46), C49(H49), C67(H67), C70(H70), C52(H52)
2.b Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C28(H28A,H28B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C65(H65), C63(H63), C64(H64), C11(H11), C39(H39), C13(H13), C26(H26),
 C16(H16), C41(H41), C33(H33), C23(H23), C35(H35), C24(H24), C59(H59), C18(H18),
  C14(H14), C58(H58), C8(H8), C40(H40), C57(H57), C10(H10), C25(H25), C15(H15),
 C34(H34), C9(H9), C19(H19), C21(H21), C20(H20)
2.d Idealised Me refined as rotating group:
 C77(H77A,H77B,H77C), C68(H68A,H68B,H68C), C74(H74A,H74B,H74C), C69(H69A,H69B,
 H69C), C45(H45A,H45B,H45C), C53(H53A,H53B,H53C), C78(H78A,H78B,H78C), C48(H48A,
 H48B,H48C), C54(H54A,H54B,H54C), C47(H47A,H47B,H47C), C75(H75A,H75B,H75C),
 C72(H72A,H72B,H72C), C51(H51A,H51B,H51C), C71(H71A,H71B,H71C), C44(H44A,H44B,
 H44C), C50(H50A,H50B,H50C)
;
_shelx_res_checksum              63779
_olex2_submission_original_sample_id C39H46N2Zn
_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 1.168
_oxdiff_exptl_absorpt_empirical_full_min 0.850