Interaction of I- and I3- with a Redox-Stable Cr(III)-Based Structural Surrogate for Photo-Oxidized "N3 Dye"
Brian J. Walter; C. Michael Elliott; Inorganic Chemistry 40 (2001) 5924–5927; doi:10.1021/ic0103291

data_4320462
_publ_section_title
;
 Interaction of I- and I3- with a Redox-Stable Cr(III)-Based Structural
 Surrogate for Photo-Oxidized "N3 Dye"
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5924
_journal_page_last               5927
_journal_paper_doi               10.1021/ic0103291
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C28 H24 Cr I N6 S2'
_chemical_formula_weight         687.55
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.308(11)
_cell_angle_beta                 75.719(10)
_cell_angle_gamma                80.457(11)
_cell_formula_units_Z            2
_cell_length_a                   9.144(5)
_cell_length_b                   12.124(6)
_cell_length_c                   14.912(8)
_cell_measurement_temperature    170(2)
_cell_volume                     1575.0(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.1256
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10756
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.502
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             686
_refine_diff_density_max         1.436
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         7405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.0791
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1093P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.2171
_reflns_number_gt                4173
_reflns_number_total             7405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0103291_1.cif
_cod_data_source_block           meccd4m
_cod_original_cell_volume        1574.9(14)
_cod_database_code               4320462