Rhodizonate and croconate dianions as divergent hydrogen-bond acceptors in the self-assembly of supramolecular structures
Lam, Chi-Keung; Mak, Thomas C. W.; Chemical Communications  (2001) 1568–; doi:10.1039/b104386m

data_7115055
_publ_section_title
;
 Rhodizonate and croconate dianions as divergent hydrogen-bond acceptors
 in the self-assembly of supramolecular structures
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1568
_journal_paper_doi               10.1039/b104386m
_journal_year                    2001
_chemical_formula_moiety         '[(n-C4H9)4N]2C6O6.4C6H5NHCONH2 '
_chemical_formula_sum            'C66 H104 N10 O10'
_chemical_formula_weight         1197.59
_chemical_name_common
'bis(tetra-n-butyl)ammonium rhodizonate-phenylurea (1/4)'
_chemical_name_systematic
; 
? 
;
_space_group_IT_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                85.813(2)
_cell_angle_beta                 82.838(2)
_cell_angle_gamma                73.879(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9555(6)
_cell_length_b                   13.1902(9)
_cell_length_c                   31.649(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3560.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart CCD 1000'
_diffrn_measurement_method       'omega scan'
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            16078
_diffrn_reflns_theta_full        22.54
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.076
_exptl_crystal_colour            'deep orange red'
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1300
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.120
_refine_diff_density_rms         0.029
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         9336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.1396
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0969P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1865
_reflns_number_gt                3855
_reflns_number_total             9336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104386m.txt
_cod_data_source_block           02bckm
_cod_database_code               7115055