Crystal structures of two stilbazole derivatives: bis{(<i>E</i>)-4-[4-(diethylamino)styryl]-1-methylpyridin-1-ium} tetraiodidocadmium(II) and (<i>E</i>)-4-[4-(diethylamino)styryl]-1-methylpyridin-1-ium 4-methoxybenzenesulfonate monohydrate
Antony, Priya; Inglebert, S. Antony; Ramaclus, Jerald V.; Sundaram, S. John; Sagayaraj, P.; Acta Crystallographica Section E 74 (2018) 1891–1894; doi:10.1107/S2056989018016808

data_2242767
_publ_section_title
;
 Crystal structures of two stilbazole derivatives:
 bis{(<i>E</i>)-4-[4-(diethylamino)styryl]-1-methylpyridin-1-ium}
 tetraiodidocadmium(II) and
 (<i>E</i>)-4-[4-(diethylamino)styryl]-1-methylpyridin-1-ium
 4-methoxybenzenesulfonate monohydrate
;
_journal_coeditor_code           SU5462
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1891
_journal_page_last               1894
_journal_paper_doi               10.1107/S2056989018016808
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C18 H23 N2 +, C7 H7 O4 S -, H2 O'
_chemical_formula_moiety         'C18 H23 N2 +, C7 H7 O4 S -, H2 O'
_chemical_formula_sum            'C25 H32 N2 O5 S'
_chemical_formula_weight         472.59
_chemical_name_systematic
;
4-{2-[4-(Diethylamino)phenyl]ethenyl}-1-methylpyridin-1-ium
4-methoxybenzene-1-sulfonate monohydrate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.283(5)
_cell_angle_beta                 101.647(5)
_cell_angle_gamma                99.112(5)
_cell_formula_units_Z            2
_cell_length_a                   8.2481(6)
_cell_length_b                   9.7963(9)
_cell_length_c                   15.5409(14)
_cell_measurement_reflns_used    4253
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.02
_cell_volume                     1206.93(18)
_computing_cell_refinement
;
APEX2 (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.1671
_diffrn_reflns_av_sigmaI/netI    0.0964
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25709
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.220
_refine_ls_extinction_coef       0.0075(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL97 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         4253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1565
_refine_ls_R_factor_gt           0.0798
_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^)+(0.0418P)^2^+1.3526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                2396
_reflns_number_total             4253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su5462sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2242767
_cod_database_fobs_code          2242767