2,2'-(<i>p</i>-Phenylenediimino)dipyridinium dichloride hexahydrate
Maria Gdaniec; Igor Bensemann; Tadeusz Połoński; Acta Crystallographica Section E 62 (2006) o3319–o3321; doi:10.1107/S1600536806026687

data_2209915
_publ_section_title
;
 2,2'-(<i>p</i>-Phenylenediimino)dipyridinium dichloride hexahydrate
;
_journal_coeditor_code           KP2032
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3319
_journal_page_last               o3321
_journal_paper_doi               10.1107/S1600536806026687
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C16 H16 N4 2+, 2Cl -, 6H2 O'
_chemical_formula_moiety         'C16 H16 N4 2+, 2Cl -, 6H2 O'
_chemical_formula_sum            'C16 H28 Cl2 N4 O6'
_chemical_formula_weight         443.32
_chemical_name_systematic
;
2,2'-(p-Phenylenediimino)dipyridinium dichloride hexahydrate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.572(12)
_cell_angle_beta                 89.030(10)
_cell_angle_gamma                75.472(10)
_cell_formula_units_Z            1
_cell_length_a                   8.2870(10)
_cell_length_b                   8.3104(10)
_cell_length_c                   9.1906(12)
_cell_measurement_reflns_used    3148
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      4
_cell_volume                     555.14(14)
_computing_cell_refinement
;
CrysAlis CCD
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2000)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2000)
;
_computing_molecular_graphics
;
Stereochemical Workstation Operation Manual (Siemens, 1989)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Kuma KM4CCD \k-geometry'
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3011
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             234
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.219
_refine_ls_extinction_coef       0.064(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         1942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+0.1307P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                1757
_reflns_number_total             1942
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2032.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               2209915
_cod_database_fobs_code          2209915