Electronic Insights into Aminoquinoline-Based PNHN Ligands: Protonation State Dictates Geometry While Coordination Environment Dictates N-H Acidity and Bond Strength
Gradiski, Matthew Viktor; Rennie, Benjamin E.; Lough, Alan; Morris, Robert H.; Dalton Transactions  (2022) –; doi:10.1039/D2DT01556K

data_7710477
_publ_section_title
;
 Electronic Insights into Aminoquinoline-Based PNHN Ligands: Protonation
 State Dictates Geometry While Coordination Environment Dictates N-H
 Acidity and Bond Strength
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01556K
_journal_year                    2022
_chemical_formula_moiety         'C41 H35 N2 P2 Rh'
_chemical_formula_sum            'C41 H35 N2 P2 Rh'
_chemical_formula_weight         720.56
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-12-19 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.7058(8)
_cell_length_b                   17.8410(9)
_cell_length_c                   21.8589(12)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      63.93
_cell_measurement_theta_min      4.15
_cell_volume                     6515.0(6)
_computing_cell_refinement       APEX3
_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CMOS PHOTON II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1464
_diffrn_reflns_av_unetI/netI     0.0600
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            114227
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        65.893
_diffrn_reflns_theta_max         65.893
_diffrn_reflns_theta_min         4.151
_diffrn_source                   'Incoatec I\mS with multi-layer optics'
_exptl_absorpt_coefficient_mu    5.417
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_correction_T_min  0.5072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       needle
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.00076(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0443P)^2^+5.9696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0999
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4533
_reflns_number_total             5623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01556k2.cif
_cod_data_source_block           d2119_a
_cod_database_code               7710477
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.194
_shelx_estimated_absorpt_t_max   0.854
_shelx_res_checksum              59876
_shelx_hkl_checksum              65390