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_1574578
_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         'C32 H25 Cl N P Rh, C F3 O3 S'
_chemical_formula_sum            'C33 H25 Cl F3 N O3 P Rh S'
_chemical_formula_weight         741.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                 93.997(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.264(4)
_cell_length_b                   9.5891(14)
_cell_length_c                   22.664(3)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      30.564
_cell_measurement_theta_min      2.253
_cell_volume                     5910.8(15)
_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 2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      110.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            42195
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.801
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.1293
_exptl_absorpt_correction_T_min  0.0647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1301 before and 0.0785 after correction.
The Ratio of minimum to maximum transmission is 0.5004.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       block
_exptl_crystal_F_000             2992
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.054
_refine_diff_density_max         2.907
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6778
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0629
_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^)+(0.0927P)^2^+25.9239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5940
_reflns_number_total             6778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00965k2.cif
_cod_data_source_block           eli159_0ma_a
_cod_depositor_comments
'Adding full bibliography for 1574577--1574579.cif.'
_cod_original_cell_volume        5910.9(15)
_cod_database_code               1574578
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C20(H20), C1(H1), C28(H28), C17(H17), C22(H22), C26(H26), C5(H5),
 C30(H30), C29(H29), C2(H2), C3(H3), C23(H23), C18(H18), C7(H7), C4(H4), C6(H6),
  C8(H8), C24(H24), C32(H32), C19(H19), C31(H31)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_shelx_res_checksum              56919
_olex2_submission_special_instructions 'No special instructions were received'