2,2'-[(Biphenyl-4,4'-diyl)di(ethene-1,2-diyl)]dibenzenesulfonic acid–4-methylpiperidine–water (1/2/2)
Li, Yu-Feng; Jian, Fang-Fang; Acta Crystallographica Section E 65 (2009) o1931–; doi:10.1107/S1600536809026932

data_2222537
_publ_section_title
;
 2,2'-[(Biphenyl-4,4'-diyl)di(ethene-1,2-diyl)]dibenzenesulfonic
 acid--4-methylpiperidine--water (1/2/2)
;
_journal_coeditor_code           AT2832
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1931
_journal_paper_doi               10.1107/S1600536809026932
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C28 H22 O6 S2, 2(C6 H13 N1), 2(H2 O1)'
_chemical_formula_moiety         'C28 H22 O6 S2, 2C6 H13 N1, 2H2 O1'
_chemical_formula_sum            'C40 H52 N2 O8 S2'
_chemical_formula_weight         752.96
_chemical_name_systematic
;
2,2'-[(Biphenyl-4,4'-diyl)di(ethene-1,2-diyl)]dibenzenesulfonic
acid--4-methylpiperidine--water (1/2/2)
;
_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                 109.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.852(3)
_cell_length_b                   9.7240(19)
_cell_length_c                   14.765(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2006.8(8)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4436
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4264
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1814
_refine_ls_R_factor_gt           0.0599
_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^)+(0.0935P)^2^+0.2207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.2036
_reflns_number_gt                1779
_reflns_number_total             4264
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2832.cif
_cod_data_source_block           I
_cod_original_cell_volume        2006.8(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222537
_cod_database_fobs_code          2222537