3-(2,2':6',2''-Terpyridin-4'-yloxy)propyl toluene-4-sulfonate
Hoogenboom, Richard; Nakahashi, Akiko; Kickelbick, Guido; Chujo, Yoshiki; Schubert, Ulrich S.; Acta Crystallographica Section E 63 (2007) o2311–o2313; doi:10.1107/S1600536807017229

data_2213523
_publ_section_title
;
 3-(2,2':6',2''-Terpyridin-4'-yloxy)propyl toluene-4-sulfonate
;
_journal_coeditor_code           RZ2125
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2311
_journal_page_last               o2313
_journal_paper_doi               10.1107/S1600536807017229
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C25 H23 N3 O4 S'
_chemical_formula_moiety         'C25 H23 N3 O4 S'
_chemical_formula_sum            'C25 H23 N3 O4 S'
_chemical_formula_weight         461.52
_chemical_name_systematic
;
3-(2,2';6',2''-Terpyridin-4'-yloxy)propyl toluene-4-sulfonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.217(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7370(16)
_cell_length_b                   7.8191(8)
_cell_length_c                   18.3486(18)
_cell_measurement_reflns_used    6912
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      56.801
_cell_measurement_theta_min      4.702
_cell_volume                     2267.4(4)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0162
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28480
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.9429
_exptl_absorpt_correction_T_min  0.8721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.66
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0688P)^2^+0.3911P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                4697
_reflns_number_total             5692
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2125.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2213523
_cod_database_fobs_code          2213523