Electronically and sterically varied tungsten carbonyls applied to the selective dearomatization of N-heteroarenes.
Bai, Pengtao; Liu, Yuzan; Fang, Li; Li, Ying; Wang, Jiahao; Cai, Yougen; Chen, Lei; Zhao, Jia-Jia; Song, Heng; Zong, Luyi; Xu, Chen; Dalton transactions (Cambridge, England : 2003) 55 (2026) 3454–3459; doi:10.1039/d6dt00164e

data_7720058
_publ_section_title
;
 Electronically and sterically varied tungsten carbonyls applied to the
 selective dearomatization of N-heteroarenes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3454
_journal_page_last               3459
_journal_paper_doi               10.1039/d6dt00164e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C24 H24 N2 O4 W'
_chemical_formula_sum            'C24 H24 N2 O4 W'
_chemical_formula_weight         588.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-03-11
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-06-12 deposited with the CCDC.	2026-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.30(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.344(4)
_cell_length_b                   9.316(4)
_cell_length_c                   21.158(9)
_cell_measurement_reflns_used    1474
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.971
_cell_measurement_theta_min      2.772
_cell_volume                     2357.7(16)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11704
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         1.702
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    4.930
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_refine_diff_density_max         0.764
_refine_diff_density_min         -1.489
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0273P)^2^+0.3553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0914
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3054
_reflns_number_total             4812
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00164e2.cif
_cod_data_source_block           yh_31_2_0m
_cod_depositor_comments
'Adding full bibliography for 7720057--7720059.cif.'
_cod_database_code               7720058
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H00A(0.072) H00B(0.072) H00C(0.072) H00D(0.083) H00E(0.083)
 H00F(0.083) H00J(0.077) H00L(0.089) H00G(0.099) H00H(0.099) H00I(0.099)
 H00P(0.1) H00K(0.113) H00M(0.113) H00N(0.113) H00O(0.105) H00Q(0.105)
 H00R(0.105) H00S(0.107) H00T(0.107) H00U(0.107) H00V(0.094) H00W(0.107)
 H00X(0.089)
 Fixed X: H00A(0.094397) H00B(0.21839) H00C(0.1727) H00D(0.280235)
 H00E(0.149854) H00F(0.222188) H00J(0.33205) H00L(0.019876) H00G(0.43712)
 H00H(0.4451) H00I(0.385711) H00P(0.165616) H00K(0.451225) H00M(0.544134)
 H00N(0.490171) H00O(-0.00608) H00Q(-0.067439) H00R(0.012522) H00S(0.073918)
 H00T(0.028084) H00U(0.069531) H00V(0.480574) H00W(0.346901) H00X(0.17147)
 Fixed Y: H00A(0.222324) H00B(0.169573) H00C(0.288075) H00D(0.123432)
 H00E(0.139644) H00F(0.179982) H00J(0.588641) H00L(0.699347) H00G(0.521187)
 H00H(0.456835) H00I(0.369927) H00P(0.689756) H00K(0.270246) H00M(0.316621)
 H00N(0.430778) H00O(0.508716) H00Q(0.623577) H00R(0.672652) H00S(0.595134)
 H00T(0.444433) H00U(0.469147) H00V(0.329512) H00W(0.371615) H00X(0.450166)
 Fixed Z: H00A(0.149385) H00B(0.161198) H00C(0.108785) H00D(0.287113)
 H00E(0.27073) H00F(0.340334) H00J(0.007477) H00L(0.003923) H00G(0.159219)
 H00H(0.092056) H00I(0.137333) H00P(-0.044867) H00K(0.347543) H00M(0.409038)
 H00N(0.356175) H00O(0.13865) H00Q(0.088227) H00R(0.154336) H00S(0.382428)
 H00T(0.396208) H00U(0.332739) H00V(0.505021) H00W(0.559916) H00X(0.504498)
;
_shelx_res_checksum              19429
_olex2_submission_special_instructions 'No special instructions were received'