Enclathration by a xanthenol host via solid‒solid reactions: structures and kinetics
Jacobs, Ayesha; Nassimbeni, Luigi R.; Nohako, Kanyisa L.; Ramon, Gaelle; Taljaard, Jana H.; New Journal of Chemistry 33 (2009) 1960–; doi:10.1039/b906720e

data_7053816
_publ_section_title
;
 Enclathration by a xanthenol host via solid--solid reactions: structures
 and kinetics
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1960
_journal_paper_doi               10.1039/b906720e
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         'C20 H16 O3.C5 H5 N0.5'
_chemical_formula_sum            'C25 H20 N0.5 O3'
_chemical_formula_weight         375.42
_chemical_name_systematic
;
9-(4-methoxyphenyl)-9H-xanthen-9-ol 1-naphthylamine clathrate
;
_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                96.60(3)
_cell_angle_beta                 91.87(3)
_cell_angle_gamma                109.87(3)
_cell_formula_units_Z            2
_cell_length_a                   8.4231(17)
_cell_length_b                   9.0634(18)
_cell_length_c                   13.014(3)
_cell_measurement_temperature    173(2)
_cell_volume                     925.4(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (2000)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'X-seed (Barbour, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1\% \f scans and \w scans'
_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  0.047
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15208
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             395
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.466
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       N/A
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.583
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3505
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.611
_refine_ls_R_factor_all          0.1471
_refine_ls_R_factor_gt           0.1109
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3526
_refine_ls_wR_factor_ref         0.3939
_reflns_number_gt                2418
_reflns_number_total             3505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906720esup1.cif
_cod_data_source_block           c:\ctech_~1\kanyisa\a1ec6c~1\a1naphm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        925.4(3)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C25 H20 N0.50 O3'
_cod_database_code               7053816