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_2100208
_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            'C141.5 H238 Cl2 O80'
_chemical_formula_weight         3290.22
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 92.86(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.926(2)
_cell_length_b                   25.284(5)
_cell_length_c                   29.954(6)
_cell_measurement_temperature    293(2)
_cell_volume                     8265(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80150
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            20382
_diffrn_reflns_theta_full        32.79
_diffrn_reflns_theta_max         32.79
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.139
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3522
_refine_diff_density_max         0.936
_refine_diff_density_min         -0.671
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(10)
_refine_ls_extinction_coef       0.0201(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   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2594
_refine_ls_number_reflns         20382
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.913
_refine_ls_shift/su_mean         0.070
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'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          0.2278
_refine_ls_wR_factor_ref         0.2313
_reflns_number_gt                19350
_reflns_number_total             20382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ns5002.cif
_cod_data_source_block           trip04e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C141.50 H238 Cl2 O80'
_cod_database_code               2100208