L/Z-ligand type amphoterism of an acridinium unit
Litle, Elishua D.; Bedajna, Shantabh; Gabbaï, François P.; Chemical Science 16 (2025) 10852–10856; doi:10.1039/D5SC00965K

data_1574579
_publ_section_title
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 L/Z-ligand type amphoterism of an acridinium unit
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_journal_issue                   24
_journal_name_full               'Chemical Science'
_journal_page_first              10852
_journal_page_last               10856
_journal_paper_doi               10.1039/D5SC00965K
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C36 H31 Cl N3 P Rh, C F3 O3 S, C4 H10 O'
_chemical_formula_sum            'C41 H41 Cl F3 N3 O4 P Rh S'
_chemical_formula_weight         898.16
_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
_audit_creation_date             2023-10-04
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2025-02-05 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.588(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0560(9)
_cell_length_b                   12.3746(9)
_cell_length_c                   25.291(2)
_cell_measurement_reflns_used    9788
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      29.916
_cell_measurement_theta_min      2.293
_cell_volume                     3987.9(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      110.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            110569
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         1.841
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.3812
_exptl_absorpt_correction_T_min  0.3468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0768 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.9098.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.136
_refine_diff_density_max         2.153
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         9134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+37.7850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.2049
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7298
_reflns_number_total             9134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00965k2.cif
_cod_data_source_block           eli153_0ma_a
_cod_depositor_comments
'Adding full bibliography for 1574577--1574579.cif.'
_cod_database_code               1574579
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.917
_shelx_estimated_absorpt_t_min   0.881
_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 Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C20(H20), C5(H5), C1(H1), C19(H19), C2(H2), C3(H3), C4(H4), C6(H6),
 C17(H17), C32(H32), C29(H29), C18(H18), C31(H31), C22(H22), C23(H23), C7(H7),
 C26(H26), C30(H30), C8(H8), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C34(H34A,H34B,H34C), C14(H14A,H14B,H14C), C39(H39A,H39B,
 H39C), C41(H41A,H41B,H41C)
;
_shelx_res_checksum              97604
_olex2_submission_special_instructions 'No special instructions were received'