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_4320463
_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            'C22 H16 Cr I3 N6 S2'
_chemical_formula_weight         861.23
_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                95.209(7)
_cell_angle_beta                 100.844(6)
_cell_angle_gamma                103.526(6)
_cell_formula_units_Z            2
_cell_length_a                   8.433(3)
_cell_length_b                   10.292(3)
_cell_length_c                   16.540(5)
_cell_measurement_temperature    173(2)
_cell_volume                     1357.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.4135
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9332
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    4.011
_exptl_crystal_density_diffrn    2.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             810
_refine_diff_density_max         1.206
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.592
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.592
_refine_ls_R_factor_all          0.2081
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0357P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                1634
_reflns_number_total             6452
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0103291_2.cif
_cod_data_source_block           meccd51m
_cod_database_code               4320463