Synthesis and Metal Cation Complexing Properties of Crown-Annelated Terthiophenes Containing 3,4-Ethylenedioxythiophene
Dora Demeter; Philippe Blanchard; Magali Allain; Ion Grosu; Jean Roncali; Journal of Organic Chemistry 72 (2007) 5285–5290; doi:10.1021/jo070699s

data_4024009
_publ_contact_author_address
;
Laboratoire CIMMA UMR CNRS 6200
2, bd Lavoisier
49045 Angers cedex
France
 
;
_publ_contact_author_email       philippe.blanchard@univ-angers.fr
_publ_contact_author_fax         33(0)241735405
_publ_contact_author_name        'BLANCHARD, Phillipe'
_publ_contact_author_phone       33(0)241735059
_publ_section_title
;
 Synthesis and Metal Cation Complexing Properties of Crown-Annelated
 Terthiophenes Containing 3,4-Ethylenedioxythiophene
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5285
_journal_page_last               5290
_journal_paper_doi               10.1021/jo070699s
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C20 H16 N2 O2 S5'
_chemical_formula_sum            'C20 H16 N2 O2 S5'
_chemical_formula_weight         476.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-06-30T18:13:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                83.03(1)
_cell_angle_beta                 75.50(1)
_cell_angle_gamma                77.46(1)
_cell_formula_units_Z            8
_cell_length_a                   11.277(1)
_cell_length_b                   19.462(2)
_cell_length_c                   20.233(2)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.9
_cell_volume                     4186.0(7)
_computing_cell_refinement       'SELECT,CELL, STOE IPDS'
_computing_data_collection       'EXPOSE, STOE IPDS'
_computing_data_reduction        'INTEGRATE, STOE IPDS'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Direct methods (Sir92,Altomare et al.,1993)'
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'Oscillation Phi Incr 1.1 deg'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41370
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.9
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_correction_T_min  0.8407
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
 PLATON-ABSGAUSS : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.714
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         15265
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1019P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1906
_reflns_number_gt                7779
_reflns_number_total             15265
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo070699ssi20070404_111409.cif
_cod_data_source_block           pbdd17c150
_cod_database_code               4024009