A new method for the reproducible generation of polymorphs: two forms of sulindac with very different solubilities
Llinàs, Antonio; Box, Karl J.; Burley, Jonathan C.; Glen, Robert C.; Goodman, Jonathan M.; Journal of Applied Crystallography 40 (2007) 379–381; doi:10.1107/S0021889807007832

data_2300125
_publ_section_title
;
 A new method for the reproducible generation of polymorphs: two forms
 of sulindac with very different solubilities
;
_journal_issue                   2
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              379
_journal_page_last               381
_journal_paper_doi               10.1107/S0021889807007832
_journal_volume                  40
_journal_year                    2007
_chemical_formula_moiety         'C20 H17 F1 O3 S1'
_chemical_formula_structural     'C20 H17 F1 O3 S1'
_chemical_formula_sum            'C20 H17 F O3 S'
_chemical_formula_weight         356.41
_chemical_name_common            sulindac
_chemical_name_systematic
;
2-[6-fluoro-2-methyl-3- [(4-methylsulfinylphenyl)methylidene]inden-1-yl]-
acetic acid

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 106.0111(29)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.68581(34)
_cell_length_b                   8.18939(20)
_cell_length_c                   17.7934(5)
_cell_measurement_temperature    293
_cell_volume                     1776.83(9)
_computing_structure_refinement  GSAS
_computing_structure_solution    'DASH, GSAS (see text for citations)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'Linear PSD'
_diffrn_detector_type            Stoe
_diffrn_measurement_device_type  'Stoe Stadi-P'
_diffrn_radiation_monochromator  'Ge (111)'
_diffrn_radiation_polarisn_ratio 2.0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Co K\a'
_diffrn_radiation_wavelength     1.78892
_diffrn_source                   'Short-focus sealed ceramic tube'
_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_density_diffrn    1.332
_exptl_crystal_F_000             744
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  yellow
_pd_instr_location
; 
University Chemical Laboratory
Lensfield Road
Cambridge
CB2 1EW
UK
;
_pd_meas_2theta_range_inc        0.01
_pd_meas_2theta_range_max        69.99
_pd_meas_2theta_range_min        2.0
_pd_meas_number_of_points        6800
_pd_meas_scan_method             step
_pd_phase_name                   SULINDAC_FORM_II_P21_C_RIETVELD
_pd_proc_2theta_range_inc        0.01
_pd_proc_2theta_range_max        70.11629
_pd_proc_2theta_range_min        2.12629
_pd_proc_info_datetime           2007-03-07T18:41:29
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 15 terms.
 Shifted Chebyshev function of 1st kind
      1:    725.334     2:   -363.062     3:   -69.4872     4:    119.798    
      5:   -10.2295     6:   -70.0540     7:    33.7373     8:    39.3149    
      9:   -45.5570    10:    3.81882    11:    29.1700    12:   -21.7529    
     13:   -10.9817    14:    16.8347    15:   -8.63052    
;
_pd_proc_ls_peak_cutoff          0.00100
_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 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0381
_pd_proc_ls_prof_wR_expected     0.0310
_pd_proc_ls_prof_wR_factor       0.0505
_pd_proc_number_of_points        6800
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.67
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_restraints     145
_refine_ls_R_Fsqd_factor         0.07490
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.560
_reflns_d_resolution_low         12.194
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              -13
_reflns_number_total             494
_cod_data_source_file            kk5012.cif
_cod_data_source_block           I
_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 (98
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 (71 time).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 (98
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 (71 time).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1776.83(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2300125
_cod_database_fobs_code          2300125
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000