Isomorphism in 1-(2-halidobenzyl)-4-[(<i>E</i>)-2-(3-hydroxyphenyl)ethenyl]pyridinium halide hemihydrates (halide = Cl, Br)
Prukała, Wiesław; Prukała, Dorota; Kubicki, Maciej; Acta Crystallographica Section C 64 (2008) o269–o271; doi:10.1107/S0108270108009037

data_2016605
_publ_section_title
;
 Isomorphism in
 1-(2-halidobenzyl)-4-[(<i>E</i>)-2-(3-hydroxyphenyl)ethenyl]pyridinium
 halide hemihydrates (halide = Cl, Br)
;
_journal_coeditor_code           LN3095
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o269
_journal_page_last               o271
_journal_paper_doi               10.1107/S0108270108009037
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C20 H17 Br N O + , Br - , 0.5H2 O'
_chemical_formula_moiety         'C20 H17 Br N O + , Br - , 0.5H2 O'
_chemical_formula_sum            'C20 H18 Br2 N O1.5'
_chemical_formula_weight         456.17
_chemical_name_systematic
;
1-(2-bromobenzyl)-4-[(E)-2-(3-hydroxyphenyl)ethenyl]pyridinium bromide
hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 92.879(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.6975(8)
_cell_length_b                   13.5505(7)
_cell_length_c                   17.2562(10)
_cell_measurement_reflns_used    6672
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     3665.9(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'XP (Siemens, 1989)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kuma KM4 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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16057
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    4.432
_exptl_absorpt_correction_T_max  0.412
_exptl_absorpt_correction_T_min  0.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.493
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3406
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0350P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                2132
_reflns_number_total             3406
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3095.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_original_formula_sum        'C20 H18 Br2 N O1.50'
_cod_database_code               2016605
_cod_database_fobs_code          2016605