Pyromellitamide Aggregates and Their Response to Anion Stimuli
James E. A. Webb; Maxwell J. Crossley; Peter Turner; Pall Thordarson; Journal of the American Chemical Society 129 (2007) 7155–7162; doi:10.1021/ja0713781

data_4109485
_publ_contact_author_address
;    
  School of Chemistry (F11) University of Sydney
  Sydney, NSW 2006, Australia.
;
_publ_contact_author_email       p.thordarson@chem.usyd.edu.au
_publ_contact_author_name        'Pall Thordarson'
_publ_section_title
;
 Pyromellitamide Aggregates and Their Response to Anion Stimuli
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7155
_journal_page_last               7162
_journal_paper_doi               10.1021/ja0713781
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C42 H62 N4 O14'
_chemical_formula_weight         846.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                83.675(4)
_cell_angle_beta                 88.903(4)
_cell_angle_gamma                88.855(4)
_cell_formula_units_Z            1
_cell_length_a                   6.9056(3)
_cell_length_b                   8.8163(5)
_cell_length_c                   19.4387(11)
_cell_measurement_reflns_used    2213
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      3
_cell_volume                     1175.85(11)
_computing_cell_refinement       'SAINT (Bruker-Nonius,2003)'
_computing_data_collection       'APEX (Bruker-Nonius,2003)'
_computing_data_reduction        'SAINT and XPREP (Bruker-Nonius 2003)'
_computing_molecular_graphics
;
  xtal 3.6 (Hall,du Boulay, D.J. & Olthof-Hazekamp, R. 1999)
  ORTEPII  (Johnson,C.K., 1976). 
  WinGX (Farrugia, 1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_crystal_treatment
;
attached with Exxon Paratone N, to a short length 
of fibre supported on a thin piece of copper wire 
inserted in a copper mounting pin.  The crystal was 
quenched in a cold nitrogen gas stream from an 
Oxford Cryosystems Cryostream. 
;
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  APEXII-FR591
_diffrn_measurement_method       \w+\f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1480
_diffrn_reflns_av_sigmaI/netI    0.2177
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24195
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       plate
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5763
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1695
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.02P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                2088
_reflns_number_total             5763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0713781si20070227_044503.cif
_cod_data_source_block           mjc05pt2
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4109485