Easy isolation of the enol form of acetylacetone as an inclusion complex with host compounds
Urbanczyk-Lipkowska, Zofia; Yoshizawa, Kazuhiro; Toyota, Shinji; Toda, Fumio; CrystEngComm 5 (2003) 114–116; doi:10.1039/b301386n

data_7204607
_publ_section_title
;
 Easy isolation of the enol form of acetylacetone as an inclusion
 complex with host compounds
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              114
_journal_page_last               116
_journal_paper_doi               10.1039/b301386n
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C23 H30 O5'
_chemical_formula_weight         386.47
_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                106.780(6)
_cell_angle_beta                 93.498(6)
_cell_angle_gamma                102.780(6)
_cell_formula_units_Z            2
_cell_length_a                   6.2565(6)
_cell_length_b                   10.8094(5)
_cell_length_c                   17.2183(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.3
_cell_measurement_theta_min      22.3
_cell_volume                     1077.49(16)
_computing_cell_refinement       EXPRESS
_computing_data_collection       EXPRESS
_computing_data_reduction        OpenMoleN
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.835
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_device_type  MACH3
_diffrn_measurement_method       omega/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            3843
_diffrn_reflns_theta_full        74.25
_diffrn_reflns_theta_max         74.25
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        14.1
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  3600s
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.67
_exptl_absorpt_correction_T_max  99.26
_exptl_absorpt_correction_T_min  78.47
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.0036(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.362
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         3662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.362
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1035P)^2^+0.3871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2191
_refine_ls_wR_factor_ref         0.2192
_reflns_number_gt                3657
_reflns_number_total             3662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301386n.txt
_cod_data_source_block           complex_9
_cod_original_cell_volume        1077.5(8)
_cod_original_sg_symbol_H-M      P(-)1
_cod_database_code               7204607