A dual-synthon in pyridinium chloride: formation of ladder-like and columnar motifs through hydrogen bonds and cation‒π interactions
Yamada, Shinji; Sako, Nodoka; Okuda, Mai; Hozumi, Atsuko; CrystEngComm 15 (2013) 199–; doi:10.1039/c2ce26547h

data_7210642
_publ_section_title
;
 A dual-synthon in pyridinium chloride: formation of ladder-like and
 columnar motifs through hydrogen bonds and cation--\p interactions
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              199
_journal_paper_doi               10.1039/c2ce26547h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C14 H16.50 Cl1.50 N O'
_chemical_formula_sum            'C14 H16.5 Cl1.5 N O'
_chemical_formula_weight         267.97
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                80.839(3)
_cell_angle_beta                 87.297(2)
_cell_angle_gamma                84.649(3)
_cell_formula_units_Z            4
_cell_length_a                   4.8772(2)
_cell_length_b                   16.2559(7)
_cell_length_c                   18.5704(8)
_cell_measurement_reflns_used    4244
_cell_measurement_temperature    123
_cell_measurement_theta_max      67.97
_cell_measurement_theta_min      3.38
_cell_volume                     1446.43(11)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1142
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14825
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             564.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5102
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0884
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1799
_reflns_number_gt                1412
_reflns_number_total             5102
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2ce26547h.txt
_cod_data_source_block           4-Me-SP2
_cod_original_cell_volume        1446.41(11)
_cod_original_formula_sum        'C14 H16.50 Cl1.50 N O'
_cod_database_code               7210642