A new tetraarylcyclopentadienone based low molecular weight gelator: synthesis, self-assembly properties and anion recognition
Boiani, Mattia; Baschieri, Andrea; Cesari, Cristiana; Mazzoni, Rita; Stagni, Stefano; Zacchini, Stefano; Sambri, Letizia; New Journal of Chemistry 36 (2012) 1469–; doi:10.1039/c2nj40073a

data_7052905
_publ_section_title
;
 A new tetraarylcyclopentadienone based low molecular weight gelator:
 synthesis, self-assembly properties and anion recognition
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1469
_journal_paper_doi               10.1039/c2nj40073a
_journal_volume                  36
_journal_year                    2012
_chemical_formula_sum            'C39 H32 O3'
_chemical_formula_weight         548.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.883(4)
_cell_angle_beta                 86.839(4)
_cell_angle_gamma                77.762(4)
_cell_formula_units_Z            2
_cell_length_a                   6.0489(17)
_cell_length_b                   13.222(4)
_cell_length_c                   20.272(6)
_cell_measurement_reflns_used    1171
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.2285
_cell_measurement_theta_min      2.278
_cell_volume                     1522.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1420
_diffrn_reflns_av_sigmaI/netI    0.1725
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11783
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9926
_exptl_absorpt_correction_T_min  0.9897
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            pale-red
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         3958
_refine_ls_number_restraints     321
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.2310
_refine_ls_R_factor_gt           0.1055
_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^)+(0.1862P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2703
_refine_ls_wR_factor_ref         0.3554
_reflns_number_gt                1592
_reflns_number_total             3958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40073a.txt
_cod_data_source_block           p-1
_cod_original_cell_volume        1522.3(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052905