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_1574577
_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         '2(C40 H37 Cl N P Rh), 2(C F3 O3 S), C H2 Cl'
_chemical_formula_sum            'C83 H76 Cl3 F6 N2 O6 P2 Rh2 S2'
_chemical_formula_weight         1749.68
_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
_audit_creation_date             2025-02-05
_audit_creation_method
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Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
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_audit_update_record
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2025-02-05 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
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_cell_angle_alpha                91.328(2)
_cell_angle_beta                 91.152(2)
_cell_angle_gamma                102.706(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6732(9)
_cell_length_b                   15.7373(11)
_cell_length_c                   17.8565(12)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    112.00
_cell_measurement_theta_max      27.190
_cell_measurement_theta_min      2.283
_cell_volume                     3746.0(4)
_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  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      112.00
_diffrn_measured_fraction_theta_full 1.000
_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  0.0799
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            120346
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         1.774
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.3782
_exptl_absorpt_correction_T_min  0.3252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1577 before and 0.0675 after correction.
The Ratio of minimum to maximum transmission is 0.8599.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       needle
_exptl_crystal_F_000             1786
_exptl_crystal_size_max          0.671
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.063
_refine_diff_density_max         1.569
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         17210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0610
_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^)+(0.0531P)^2^+11.9098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13420
_reflns_number_total             17210
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00965k2.cif
_cod_data_source_block           eli156_0m_a
_cod_depositor_comments
'Adding full bibliography for 1574577--1574579.cif.'
_cod_database_code               1574577
_shelxl_version_number           2013-3
_shelx_estimated_absorpt_t_max   0.956
_shelx_estimated_absorpt_t_min   0.644
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C34(H34), C38'(H38'), C37(H37), C38(H38), C33(H33), C37'(H37'), C34'(H34'),
 C33'(H33')
1.b Secondary CH2 refined with riding coordinates:
 C39'(H39A,H39B), C35(H35C,H35D), C36(H36C,H36D), C36'(H36A,H36B), C40'(H40A,
 H40B), C39(H39C,H39D), C40(H40C,H40D), C35'(H35A,H35B), C2(H42A,H42B)
1.c Aromatic/amide H refined with riding coordinates:
 C20'(H20'), C32'(H32'), C1'(H1'), C19'(H19'), C41(H1), C20(H20), C17(H17),
 C17'(H17'), C4'(H4'), C4(H4), C8(H8), C1(H2), C5(H5), C8'(H8'), C25'(H25'),
 C28'(H28'), C19(H19), C32(H32), C31'(H31'), C18'(H18'), C24'(H24'), C3'(H3'),
 C5'(H5'), C26'(H26'), C18(H18), C3(H3), C31(H31), C2'(H2'), C30'(H30'),
 C6'(H6'), C28(H28), C7'(H7'), C6(H6), C26(H26), C29'(H29'), C22(H22), C7(H7),
 C29(H29), C24(H24), C30(H30), C22'(H22'), C23'(H23'), C23(H23), C25(H25)
1.d Idealised Me refined as rotating group:
 C14(H14D,H14E,H14F), C14'(H14A,H14B,H14C)
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_shelx_res_checksum              12977
_olex2_submission_special_instructions 'No special instructions were received'