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_1576521
_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         'C35 H43 N Zn, C2 H5 O'
_chemical_formula_sum            'C37 H48 N O Zn'
_chemical_formula_weight         588.13
_chemical_name_common            C37H48NOZn
_chemical_name_systematic        C37H48NOZn
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-09-30
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-30 deposited with the CCDC.	2026-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.432(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8577(4)
_cell_length_b                   16.6434(4)
_cell_length_c                   14.0019(4)
_cell_measurement_reflns_used    12365
_cell_measurement_temperature    173
_cell_measurement_theta_max      31.2400
_cell_measurement_theta_min      2.8400
_cell_volume                     3226.48(15)
_computing_cell_refinement       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (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      173
_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 0.801
_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  30.00   0.50    0.77    --    4.25 -99.00 150.00   80
  2  \w     -8.00  18.00   0.50    0.77    --    4.25 -99.00  30.00   52
  3  \w    -11.00  35.00   0.50    0.77    --    4.25 -99.00 -90.00   92
  4  \w    -25.00  17.00   0.50    0.77    --    4.25 -64.00 -64.00   84
  5  \w    -67.00 -42.00   0.50    0.77    --    4.25 -64.00 -64.00   50
  6  \w    -11.00  70.00   0.50    0.77    --    4.25  64.00  71.00  162
;
_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      -0.0326850000
_diffrn_orient_matrix_UB_12      -0.0316802000
_diffrn_orient_matrix_UB_13      -0.0115805000
_diffrn_orient_matrix_UB_21      -0.0128437000
_diffrn_orient_matrix_UB_22      -0.0020161000
_diffrn_orient_matrix_UB_23      0.0484402000
_diffrn_orient_matrix_UB_31      -0.0372829000
_diffrn_orient_matrix_UB_32      0.0284557000
_diffrn_orient_matrix_UB_33      -0.0094764000
_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  0.0313
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.801
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31163
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.097
_diffrn_reflns_theta_min         2.848
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
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    1.211
_exptl_crystal_description       block
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         8305
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_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          0.1188
_refine_ls_wR_factor_ref         0.1289
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6608
_reflns_number_total             8305
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc09340f2.cif
_cod_data_source_block           C37H48NOZn
_cod_database_code               1576521
_shelx_shelxl_version_number     2019/3
_cell_oxdiff_angle_alpha         89.9876(17)
_cell_oxdiff_angle_beta          92.4205(17)
_cell_oxdiff_angle_gamma         90.0124(16)
_cell_oxdiff_length_a            13.8610(3)
_cell_oxdiff_length_b            16.6380(3)
_cell_oxdiff_length_c            14.0030(3)
_cell_oxdiff_measurement_reflns_used 12365
_cell_oxdiff_volume              3226.48(11)
_shelx_estimated_absorpt_t_max   0.858
_shelx_estimated_absorpt_t_min   0.694
_diffrn_oxdiff_digest_hkl
;
43899eb017a7e84084477a17113fef510dc175
;
_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. Rigid bond restraints
 C9, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C9) = Uanis(C10)
Uanis(C8) = Uanis(C9)
4.a Ternary CH refined with riding coordinates:
 C30(H30), C33(H33)
4.b Secondary CH2 refined with riding coordinates:
 C23(H23a,H23b), C5(H5a,H5b), C19(H19a,H19b), C20(H20a,H20b), C22(H22a,H22b),
 C21(H21a,H21b), C37(H37a,H37b)
4.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C28(H28), C27(H27), C13(H13), C7(H7), C8(H8), C16(H16), C15(H15),
 C14(H14), C9(H9), C10(H10)
4.d Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C31(H31a,H31b,H31c), C32(H32a,H32b,
 H32c), C36(H36a,H36b,H36c), C35(H35a,H35b,H35c), C34(H34a,H34b,H34c)
;
_shelx_res_checksum              43940
_olex2_submission_original_sample_id C37H48NOZn
_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 1.353
_oxdiff_exptl_absorpt_empirical_full_min 0.756