1,1'-Dimethyl-4,4'-(2,4-di-1-naphthylcyclobutane-1,3-diyl)dipyridinium‒(<i>E</i>)-1-methyl-4-[2-(1-naphthyl)vinyl]pyridinium‒4-aminobenzenesulfonate‒water (0.25/1.50/2/2)
Fun, Hoong-Kun; Chanawanno, Kullapa; Chantrapromma, Suchada; Acta Crystallographica Section E 65 (2009) o2048–o2049; doi:10.1107/S1600536809029730

data_2222631
_publ_section_title
;1,1'-Dimethyl-4,4'-(2,4-di-1-naphthylcyclobutane-1,3-diyl)dipyridinium--(<i>E</i>)-1-methyl-4-[2-(1-naphthyl)vinyl]pyridinium--4-aminobenzenesulfonate--water
 (0.25/1.50/2/2)
;
_journal_coeditor_code           CI2847
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2048
_journal_page_last               o2049
_journal_paper_doi               10.1107/S1600536809029730
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'1.5C18 H16 N +, 0.25C36 H32 N2 2+, 2C6 H6 N O3 S -, 2H2 O'
_chemical_formula_moiety
'1.5(C18 H16 N +), 0.25(C36 H32 N2 2+), 2(C6 H6 N O3 S -), 2(H2 O)'
_chemical_formula_sum            'C48 H48 N4 O8 S2'
_chemical_formula_weight         873.04
_chemical_melting_point_gt       513
_chemical_melting_point_lt       514
_chemical_name_systematic
'1,1'-Dimethyl-4,4'-(2,4-di-1-naphthylcyclobutane-1,3-diyl)dipyridinium--(<i>E</i>)-1-methyl-4-[2-(1-naphthyl)vinyl]pyridinium--4-aminobenzenesulfonate--water (0.25/1.50/2/2)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.921(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.6352(4)
_cell_length_b                   14.8824(8)
_cell_length_c                   20.9347(13)
_cell_measurement_reflns_used    4099
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      0.98
_cell_volume                     2047.5(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21302
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.9862
_exptl_absorpt_correction_T_min  0.9061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.615
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         4099
_refine_ls_number_restraints     300
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0972
_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^)+(0.1017P)^2^+16.5792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2639
_refine_ls_wR_factor_ref         0.2747
_reflns_number_gt                3550
_reflns_number_total             4099
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2847.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222631
_cod_database_fobs_code          2222631