Inclusion compounds of plant growth regulators in cyclodextrins. V. 4-Chlorophenoxyacetic acid encapsulated in β-cyclodextrin and heptakis(2,3,6-tri-<i>O</i>-methyl)-β-cyclodextrin
Tsorteki, Frantzeska; Bethanis, Kostas; Pinotsis, Nikos; Giastas, Petros; Mentzafos, Dimitris; Acta Crystallographica Section B 61 (2005) 207–217; doi:10.1107/S0108768105004106

data_2100207
_publ_section_title
;
 Inclusion compounds of plant growth regulators in cyclodextrins. V.
 4-Chlorophenoxyacetic acid encapsulated in \b-cyclodextrin and
 heptakis(2,3,6-tri-<i>O</i>-methyl)-\b-cyclodextrin
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              207
_journal_page_last               217
_journal_paper_doi               10.1107/S0108768105004106
_journal_volume                  61
_journal_year                    2005
_chemical_formula_sum            'C50 H77 Cl O55.25'
_chemical_formula_weight         1597.57
_chemical_name_systematic
;
(4-chlorophenoxy) acetic acid/beta-Cyclodextrin complex
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.998(9)
_cell_length_b                   24.820(10)
_cell_length_c                   16.662(7)
_cell_measurement_temperature    293(2)
_cell_volume                     7579(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.1164
_diffrn_reflns_av_sigmaI/netI    0.0980
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5632
_diffrn_reflns_theta_full        58.38
_diffrn_reflns_theta_max         58.38
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    1.456
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3344
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.529
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.457
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         5472
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.459
_refine_ls_R_factor_all          0.2023
_refine_ls_R_factor_gt           0.1231
_refine_ls_shift/su_max          0.174
_refine_ls_shift/su_mean         0.024
_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          0.3139
_refine_ls_wR_factor_ref         0.3988
_reflns_number_gt                3104
_reflns_number_total             5472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ns5002.cif
_cod_data_source_block           4cpa
_cod_original_cell_volume        7578(6)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2100207