<i>N</i>-Methyl-<i>N</i>'-(3-phthalimidopropyl)-4,4'-bipyridinium diiodide
Sakai, Ken; Okamoto, Ken; Takahashi, Satoru; Yokokawa, Kazuo; Acta Crystallographica Section E 59 (2003) o917–o918; doi:10.1107/S1600536803012376

data_2202602
_publ_section_title
;
 <i>N</i>-Methyl-<i>N</i>'-(3-phthalimidopropyl)-4,4'-bipyridinium
 diiodide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o917
_journal_page_last               o918
_journal_paper_doi               10.1107/S1600536803012376
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C22 H21 N3 O2 2+, 2I 1-'
_chemical_formula_moiety         'C22 H21 N3 O2 2+, 2I 1-'
_chemical_formula_sum            'C22 H21 I2 N3 O2'
_chemical_formula_weight         613.22
_chemical_name_systematic
;
N-Methyl-N'-(3-phthalimidopropyl)-4,4'-bipyridinium diiodide
;
_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
_cell_angle_alpha                83.7150(10)
_cell_angle_beta                 88.570(2)
_cell_angle_gamma                82.2230(10)
_cell_formula_units_Z            2
_cell_length_a                   6.0535(5)
_cell_length_b                   7.4674(6)
_cell_length_c                   25.776(2)
_cell_measurement_reflns_used    3414
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.77
_cell_volume                     1147.46(16)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'KENX (Sakai, 2002)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 1997), TEXSAN (Molecular Structure Corporation, 2001),
KENX (Sakai, 2002) and ORTEPII (Johnson, 1976)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device       'Bruker SMART APEX CCD-detector'
_diffrn_measurement_method       \w
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6983
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0.265
_diffrn_standards_interval_time  330
_diffrn_standards_number         134
_exptl_absorpt_coefficient_mu    2.763
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.443
_refine_ls_extinction_expression not_refined
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0408
_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^)+(0.048P)^2^+0.5905P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                4060
_reflns_number_total             4883
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6076.cif
_cod_data_source_block           I
_cod_original_cell_volume        1147.45(16)
_cod_database_code               2202602