Crystal Structure and Spectroscopic Properties of the CT Complex of Methyl Viologen Dication ando-Dimethoxybenzene Included in a Polycyano−Polycadmate Host and Electrostatic Effects on Its CT Absorption
Yoshikawa, Hirofumi; Nishikiori, Shin-ichi; Ishida, Toshimasa; The Journal of Physical Chemistry B 107 (2003) 9261–; doi:10.1021/jp035030d

data_1507222
_publ_section_title
;
 Crystal Structure and Spectroscopic Properties of the CT Complex of
 Methyl Viologen Dication ando-Dimethoxybenzene Included in a
 Polycyano&#x2212;Polycadmate Host and Electrostatic Effects on Its CT
 Absorption
;
_journal_issue                   35
_journal_name_full               'The Journal of Physical Chemistry B'
_journal_page_first              9261
_journal_paper_doi               10.1021/jp035030d
_journal_volume                  107
_journal_year                    2003
_chemical_formula_structural
'(Cd3 C6.553 N6.553 O1 Cl1.447 H2) (C12 N2 H14) (C8 O2 H10)'
_chemical_formula_sum            'C26.553 H26 Cd3 Cl1.447 N8.553 O3'
_chemical_formula_weight         901.465
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4750(2)
_cell_length_b                   8.8408(1)
_cell_length_c                   25.0585(4)
_cell_measurement_reflns_used    81707
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      1.32
_cell_volume                     3428.29(8)
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            51929
_diffrn_reflns_theta_full        29.93
_diffrn_reflns_theta_max         29.93
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.984
_exptl_absorpt_correction_T_max  1.0659
_exptl_absorpt_correction_T_min  0.8589
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'PROCESS-AUTO, RIGAKU Co., Tokyo, Japan(1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_description       needle
_exptl_crystal_F_000             1751.152
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         5259
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.854
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0513P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                3016
_reflns_number_total             5259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp035030dsi20030417_125614.cif
_cod_data_source_block           odclath
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               1507222