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_2242766
_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)2 [Cd I4]'
_chemical_formula_moiety         '2(C18 H23 N2 +), Cd I4 2-'
_chemical_formula_sum            'C36 H46 Cd I4 N4'
_chemical_formula_weight         1154.77
_chemical_name_systematic
;
Bis{(<i>E</i>)-4-[4-(diethylamino)styryl]-1-methylpyridin-1-ium}
tetraiodidocadmium(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.621(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6649(18)
_cell_length_b                   14.9748(12)
_cell_length_c                   14.9744(11)
_cell_measurement_reflns_used    5003
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      1.94
_cell_volume                     4045.4(6)
_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  0.0698
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37329
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.621
_exptl_absorpt_correction_T_max  0.7134
_exptl_absorpt_correction_T_min  0.6127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.867
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         5003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0128P)^2^+39.5734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                2802
_reflns_number_total             5003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su5462sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-C 2 y c'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2242766
_cod_database_fobs_code 2242766