IR linewidth and intensity amplifications of nitrile vibrations report nuclear-electronic couplings and associated structural heterogeneity in radical anions
Yan, Juchao; Wilson, Reid W.; Buck, Jason T.; Grills, David C.; Reinheimer, Eric W.; Mani, Tomoyasu; Chemical Science  (2021) –; doi:10.1039/D1SC03455C

data_1564394
_publ_section_title
;
 IR linewidth and intensity amplifications of nitrile vibrations report
 nuclear-electronic couplings and associated structural heterogeneity in
 radical anions
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03455C
_journal_year                    2021
_chemical_formula_moiety         '[Ir(H)2(PPh3)2(tptz)]PF6'
_chemical_formula_sum            'C54 H44 F6 Ir N6 P3'
_chemical_formula_weight         1176.11
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_block_doi                 10.5517/cc716l1
_audit_update_record
;
2003-05-03 deposited with the CCDC.	2021-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.842(4)
_cell_length_b                   16.624(4)
_cell_length_c                   17.544(4)
_cell_measurement_reflns_used    16570
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.4
_cell_volume                     4912(2)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SAPI91
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38778
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    2.891
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2344.0
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.53
_refine_ls_abs_structure_details 'Flack(1983), 6196 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.014(4)
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^l^3^/sin(2q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     631
_refine_ls_number_reflns         10291
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          -0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[s^2^(Fo^2^) + (0.0209P)^2^+2.2689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                10291
_reflns_number_total             11154
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            d1sc03455c2.cif
_cod_data_source_block           Complex_1
_cod_original_sg_symbol_H-M      'P 21 21 21   '
_cod_original_formula_sum        'C54 H44 F6 Ir N6 P3 '
_cod_database_code               1564394