Supramolecular Networks in Crystalline Inclusion Complexes Formed from a New Host: 2,2-Bis(4-hydroxy-3-phenylphenyl)-1H-indene-1,3(2H)-dione
Kasugai, Kenta; Hashimoto, Suzumi; Imai, Kazunori; Sakon, Aya; Fujii, Kotaro; Uekusa, Hidehiro; Hayashi, Naoto; Kobayashi, Keiji; Crystal Growth & Design 11 (2011) 4044–; doi:10.1021/cg200554f

data_4500967
_publ_section_title
;
 Supramolecular Networks in Crystalline Inclusion Complexes Formed from a
 New Host: 2,2-Bis(4-hydroxy-3-phenylphenyl)-1H-indene-1,3(2H)-dione
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4044
_journal_paper_doi               10.1021/cg200554f
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C33 H22 O4'
_chemical_formula_sum            'C33 H22 O4'
_chemical_formula_weight         482.53
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2011-03-18T20:32
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-03-18T20:32  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   21.60117(18)
_cell_length_b                   12.83936(12)
_cell_length_c                   8.86864(6)
_cell_volume                     2459.67(4)
_computing_structure_refinement  GSAS
_diffrn_ambient_pressure         101.3
_diffrn_ambient_temperature      293
_diffrn_radiation_polarisn_ratio 0.9
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.196098
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_colour            yellow
_pd_block_id                     2011-03-18T20:32|KOBA_1_HEAT_PF||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        99.99
_pd_meas_2theta_range_min        1.01
_pd_meas_number_of_points        9899
_pd_phase_name
'from C:/data/powder/KOBA/GSAS/110318KOBA_1_heat_PF/KOBA_1_heat_mer'
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        99.96481
_pd_proc_2theta_range_min        0.98481
_pd_proc_info_datetime           2011-03-18T20:32:17
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    458.871     2:   -171.772     3:    95.4203     4:   -27.3319    
      5:   -4.44726     6:   -15.3165     7:    9.70708     8:    6.86931    
      9:   -19.8949    10:    43.1668    11:   -37.5236    12:    8.49667    
     13:    10.9794    14:   -16.1402    15:    4.12215    16:    6.19861    
     17:   -7.88115    18:    3.82915    19:   -2.11425    20:   -6.12336    
     21:  -7.823770E-0222:    2.46035    23:   -7.87126    24:  -0.424049    
     25:    5.73392    26:   -5.41106    27:    4.55660    28:   -2.19453    
     29:    1.22204    30:   -1.88980    31:   0.859554    32:   -2.46028    
     33:   0.531254    34:    2.22413    35:   -4.97005    36:    1.36279    
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.94431  h= 1.000  k= 1.000  l= 1.000
 Prefered orientation correction range: Min=   0.94037, Max=   1.06757
;
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0416
_pd_proc_ls_prof_wR_expected     0.0354
_pd_proc_ls_prof_wR_factor       0.0560
_pd_proc_number_of_points        9899
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.78
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_restraints     217
_refine_ls_R_Fsqd_factor         0.05861
_refine_ls_shift/su_max          0.29
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        1.043
_reflns_d_resolution_low         11.037
_reflns_limit_h_max              20
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_total             1332
_cod_data_source_file            cg200554f_si_006.cif
_cod_data_source_block           KOBA_1_HEAT_PF_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (64
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (104 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4500967
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000