Simple hydrogen-bonded chains in 2,2'-bipyridinium thiocyanate, hydrogen-bonded chains of rings in 2,2'-bipyridinium picrate and hydrogen-bonded sheets in 2,2'-bipyridinium hydrogensulfate
Kavitha, Savaridasson Jose; Panchanatheswaran, Krishnaswamy; Low, John N.; Ferguson, George; Glidewell, Christopher; Acta Crystallographica Section C 62 (2006) o165–o169; doi:10.1107/S0108270106005002

data_2015273
_publ_section_title
;
 Simple hydrogen-bonded chains in 2,2'-bipyridinium thiocyanate,
 hydrogen-bonded chains of rings in 2,2'-bipyridinium picrate and
 hydrogen-bonded sheets in 2,2'-bipyridinium hydrogensulfate
;
_journal_coeditor_code           SK1900
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o165
_journal_page_last               o169
_journal_paper_doi               10.1107/S0108270106005002
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C10 H9 N2 +, N C S -'
_chemical_formula_moiety         'C10 H9 N2 +, C N S -'
_chemical_formula_sum            'C11 H9 N3 S'
_chemical_formula_weight         215.27
_chemical_name_systematic
;
2,2'-bipyridinium thiocyanate
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0954(2)
_cell_length_b                   11.7686(6)
_cell_length_c                   11.0026(6)
_cell_measurement_reflns_used    2311
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.57
_cell_volume                     1048.23(8)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'OSCAIL  and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'OSCAIL (McArdle, 2003) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7990
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.57
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.276
_refine_ls_abs_structure_details 'Flack (1983), 968 Friedel pairs'
_refine_ls_abs_structure_Flack   0.57(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2311
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+0.256P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                2145
_reflns_number_total             2311
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1900.cif
_cod_data_source_block           I
_cod_database_code               2015273
_cod_database_fobs_code          2015273