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_1564395
_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_absolute_configuration ad
_chemical_formula_moiety         'C90 H76 Ir2 N6 P4 2+, 2(H2 O), 2(F6 P -)2 '
_chemical_formula_sum            'C90 H80 F12 Ir2 N6 O2 P6'
_chemical_formula_weight         2075.92
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_block_doi                 10.5517/cc716m2
_audit_update_record
;
2003-05-03 deposited with the CCDC.	2021-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 137.769(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.420(8)
_cell_length_b                   15.445(4)
_cell_length_c                   18.629(6)
_cell_measurement_reflns_used    7481
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.6
_cell_volume                     4722(3)
_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  'teXsan Ver. 1.10'
_computing_structure_solution    DirectMethod
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9948
_diffrn_measured_fraction_theta_max 0.9948
_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  0.031
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18720
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.995
_exptl_absorpt_correction_T_max  0.549
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2060.0
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.79
_refine_diff_density_min         -1.65
_refine_ls_abs_structure_details 'Flack(1983), 5041 Friedel pairs'
_refine_ls_abs_structure_Flack   0.008(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     459
_refine_ls_number_reflns         10630
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.0015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[s^2^(Fo^2^) + (0.06000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                9321
_reflns_number_total             5589
_reflns_threshold_expression     F^2^>2.0s(F^2^)
_cod_data_source_file            d1sc03455c2.cif
_cod_data_source_block           Complex_2
_cod_original_cell_volume        4722(2)
_cod_original_formula_sum        'C90 H80 F12 Ir2 N6 O2 P6 '
_cod_database_code               1564395