Preparation and applications of metal complexes supported by fluorene- and anthrone-functionalized (bis)mesoionic 1,2,3-triazol-5-ylidenes
Campos-Dominguez, Emmanuel; Ruiz-Mendoza, Francisco J.; Rendón-Nava, David; Flores-Jarillo, Mariana; Álvarez-Hernández, Alejandro; Mendoza-Espinosa, Daniel; New Journal of Chemistry 49 (2025) 19963–19972; doi:10.1039/D5NJ03832D

data_7064092
_publ_section_title
;
 Preparation and applications of metal complexes supported by fluorene-
 and anthrone-functionalized (bis)mesoionic 1,2,3-triazol-5-ylidenes
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19963
_journal_page_last               19972
_journal_paper_doi               10.1039/D5NJ03832D
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C38 H36 N6 O'
_chemical_formula_sum            'C38 H36 N6 O'
_chemical_formula_weight         592.73
_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             2025-08-21
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-08-29 deposited with the CCDC.	2025-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                85.589(3)
_cell_angle_beta                 89.725(3)
_cell_angle_gamma                88.001(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0530(3)
_cell_length_b                   12.4053(5)
_cell_length_c                   15.7430(6)
_cell_measurement_reflns_used    14375
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9280
_cell_measurement_theta_min      3.5730
_cell_volume                     1567.11(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details
;
  1 omega  -31.00   39.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610   37.0000  -90.0000 70

  2 omega  -25.00   29.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -99.0000  -30.0000 54

  3 omega  -56.00  -25.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  115.0000   59.0000 31

  4 omega  -75.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610    0.0000   30.0000 140

  5 omega  -34.00   -4.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610   77.0000  150.0000 30

  6 omega  -25.00   31.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -99.0000   60.0000 56

  7 omega  -25.00   31.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -99.0000  150.0000 56

  8 omega  -34.00   65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610   37.0000   30.0000 99

  9 omega  -90.00   31.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -19.0000 -150.0000 121

 10 omega  -21.00   88.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454   77.0000   60.0000 109

 11 omega  -25.00   52.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000 -180.0000 77

 12 omega  -25.00   52.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000  -60.0000 77

 13 omega  -25.00   52.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000   60.0000 77

 14 omega  -38.00   63.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610   57.0000  -30.0000 101

 15 omega  -60.00  -10.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  115.0000   59.0000 50

 16 omega  -25.00   52.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000 -150.0000 77

 17 omega  -11.00   32.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       11.4454 -115.0000  -29.0000 43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0219272000
_diffrn_orient_matrix_UB_12      -0.0062774000
_diffrn_orient_matrix_UB_13      -0.0430745000
_diffrn_orient_matrix_UB_21      -0.0288811000
_diffrn_orient_matrix_UB_22      0.0538196000
_diffrn_orient_matrix_UB_23      -0.0113773000
_diffrn_orient_matrix_UB_31      0.0803275000
_diffrn_orient_matrix_UB_32      0.0188851000
_diffrn_orient_matrix_UB_33      0.0075617000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57148
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.624
_diffrn_reflns_theta_min         3.068
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       Block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         8287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0573
_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^)+(0.0611P)^2^+0.4483P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1571
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5162
_reflns_number_total             8287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03832d2.cif
_cod_data_source_block           dme-202
_cod_depositor_comments
'Adding full bibliography for 7064090--7064094.cif.'
_cod_database_code               7064092
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C26 H12 N6 O1'
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C27(H27A,H27B)
1.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C29(H29), C20(H20), C11(H11), C22(H22), C32(H32), C34(H34), C7(H7),
 C10(H10), C14(H14), C8(H8), C12(H12), C13(H13), C9(H9)
1.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C38(H38A,H38B,H38C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_olex2_submission_special_instructions 'No special instructions were received'