1,1'-Dimethyl-4,4'-[(2,4-diphenylcyclobutane-1,3-diyl)dipyridinium‒(<i>E</i>)-1-methyl-4-styrylpyridinium‒benzenesulfonate (0.15/1.70/2)
Fun, Hoong-Kun; Surasit, Chanasuk; Chanawanno, Kullapa; Chantrapromma, Suchada; Acta Crystallographica Section E 65 (2009) o2346–o2347; doi:10.1107/S1600536809034588

data_2223326
_publ_section_title
;1,1'-Dimethyl-4,4'-[(2,4-diphenylcyclobutane-1,3-diyl)dipyridinium--(<i>E</i>)-1-methyl-4-styrylpyridinium--benzenesulfonate
 (0.15/1.70/2)
;
_journal_coeditor_code           CI2884
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2346
_journal_page_last               o2347
_journal_paper_doi               10.1107/S1600536809034588
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'1.70C14 H14 N +, 0.15C28 H28 N2 2+, 2C6 H5 O3 S -'
_chemical_formula_moiety
'1.70(C14 H14 N +), 0.15(C28 H28 N2 2+), 2(C6 H5 O3 S -)'
_chemical_formula_sum            'C20 H19 N O3 S'
_chemical_formula_weight         353.43
_chemical_melting_point_gt       493
_chemical_melting_point_lt       495
_chemical_name_systematic
'1,1'-Dimethyl-4,4'-[(2,4-diphenylcyclobutane-1,3-diyl)dipyridinium--(<i>E</i>)-1-methyl-4-styrylpyridinium--benzenesulfonate (0.15/1.70/2)'
_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                68.6770(10)
_cell_angle_beta                 88.9680(10)
_cell_angle_gamma                86.1340(10)
_cell_formula_units_Z            2
_cell_length_a                   8.40370(10)
_cell_length_b                   9.85050(10)
_cell_length_c                   11.08690(10)
_cell_measurement_reflns_used    4962
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.22
_cell_volume                     852.988(16)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19913
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.9819
_exptl_absorpt_correction_T_min  0.9295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'Pale orange'
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         4962
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0518P)^2^+0.4388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                4045
_reflns_number_total             4962
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2884.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2223326
_cod_database_fobs_code          2223326