Dansylated resorcinarenes
Ngong Kodiah Beyeh; Jukka Aumanen; Antti Åhman; Minna Luostarinen; Heidi Mansikkamäki; Maija Nissinen; Jouko Korppi-Tommola; Kari Rissanen; New Journal of Chemistry 31 (2007) 370–; doi:10.1039/b615772f

data_7052127
_publ_section_title
;
 Dansylated resorcinarenes
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              370
_journal_paper_doi               10.1039/b615772f
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         'C88 H92 N4 O16 S4, C Cl3, C H1.5 N0.5'
_chemical_formula_sum            'C90 H93.5 Cl3 N4.5 O16 S4'
_chemical_formula_weight         1721.35
_chemical_name_systematic
;
?
;
_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                83.540(3)
_cell_angle_beta                 76.736(3)
_cell_angle_gamma                71.072(2)
_cell_formula_units_Z            2
_cell_length_a                   16.2474(7)
_cell_length_b                   16.2674(7)
_cell_length_c                   20.5931(7)
_cell_measurement_temperature    173.0(1)
_cell_volume                     5006.9(4)
_computing_cell_refinement       Denzo-SMN
_computing_data_collection       Collect
_computing_data_reduction        Denzo-SMN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(1)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'rotation in phi and omega, 2.0 deg.'
_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  0.1413
_diffrn_reflns_av_sigmaI/netI    0.2603
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31628
_diffrn_reflns_theta_full        24.45
_diffrn_reflns_theta_max         24.45
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_correction_T_min  0.9547
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1042
_refine_ls_number_reflns         16391
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.2545
_refine_ls_R_factor_gt           0.1274
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3377
_refine_ls_wR_factor_ref         0.3917
_reflns_number_gt                6033
_reflns_number_total             16391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615772f.txt
_cod_data_source_block           2
_cod_original_cell_volume        5006.9(3)
_cod_original_formula_sum        'C90 H93.50 Cl3 N4.50 O16 S4'
_cod_database_code               7052127