4,4'-(Azinodimethylene)dipyridinium bis(tetrafluoroborate) and 4-[(4-pyridylmethylene)hydrazonomethyl]pyridinium perchlorate: two different hydrogen-bonding motifs
Ghazzali, Mohamed; Langer, Vratislav; Öhrström, Lars; Abu-Youssef, Morsy; Acta Crystallographica Section C 63 (2007) o312–o314; doi:10.1107/S0108270107015764

data_2015965
_publ_section_title
;
 4,4'-(Azinodimethylene)dipyridinium bis(tetrafluoroborate) and
 4-[(4-pyridylmethylene)hydrazonomethyl]pyridinium perchlorate: two
 different hydrogen-bonding motifs
;
_journal_coeditor_code           SK3115
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o312
_journal_page_last               o314
_journal_paper_doi               10.1107/S0108270107015764
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H12 N4 2+ , 2B F4 -'
_chemical_formula_moiety         'C12 H12 N4 2+ , 2B F4 -'
_chemical_formula_sum            'C12 H12 B2 F8 N4'
_chemical_formula_weight         385.88
_chemical_name_systematic
;
4,4'-(Azinodimethylene)dipyridinium bis(tetrafluoroborate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.9620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.1056(3)
_cell_length_b                   16.5856(10)
_cell_length_c                   9.6587(6)
_cell_measurement_reflns_used    4759
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.62
_cell_measurement_theta_min      2.46
_cell_volume                     805.56(8)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT and SADABS (Sheldrick, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Siemens SMART CCD area-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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14300
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.98
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  0.9809
_exptl_absorpt_correction_T_min  0.5875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       drop-like
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0649P)^2^+0.1823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                2154
_reflns_number_total             2925
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3115.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015965
_cod_database_fobs_code          2015965