Acemetacin polymorphs: a rare case of carboxylic acid catemer and dimer synthons
Sanphui, Palash; Bolla, Geetha; Das, Uday; Mukherjee, Alok K.; Nangia, Ashwini; CrystEngComm 15 (2013) 34–; doi:10.1039/c2ce26534f

data_7209086
_publ_section_title
;
 Acemetacin polymorphs: a rare case of carboxylic acid catemer and dimer
 synthons
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              34
_journal_paper_doi               10.1039/c2ce26534f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C21 H18 Cl N O6'
_chemical_formula_weight         415.83
_chemical_name_common            'from D:/data/P.Sapui/gsas_26052012/ps1.cif'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2012-06-11T19:58
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-06-11T19:58 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 108.5192(27)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   22.5733(13)
_cell_length_b                   4.89448(21)
_cell_length_c                   18.3874(9)
_cell_measurement_temperature    293
_cell_volume                     1926.33(17)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5406
_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.
;
_pd_block_id                     2012-06-11T19:58|ACEMETACIN||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0198
_pd_meas_2theta_range_max        99.80305
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        4790
_pd_phase_name                   'from D:/data/P.Sapui/gsas_26052012/ps1.cif'
_pd_proc_2theta_range_inc        0.0198
_pd_proc_2theta_range_max        99.80305
_pd_proc_2theta_range_min        5.0
_pd_proc_info_datetime           2012-06-11T19:58:24
_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: 794.142 2: -657.606 3: 371.969 4: -213.544
5: 166.299 6: -143.469 7: 70.6800 8: -5.35319
9: -11.3920 10: 33.8229 11: -47.4186 12: 35.3653
13: -3.06906 14: -21.9251 15: 20.9186 16: -7.89351
17: -2.34766 18: 12.1133 19: -6.55919 20: 3.39025
21: -7.21148 22: 3.35714 23: 7.73519 24: -15.0360
25: 8.72045 26: 5.14066 27: -8.68721 28: 6.06076
29: -0.724527 30: -6.39920 31: 10.0706 32: -8.68152
33: -0.444416 34: 11.4944 35: -5.40526 36: 2.00949
;
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_profile_function
;
CW Profile function number 2 with 18 terms
Profile coefficients for Simpson's rule integration of pseudovoigt function
C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
Peak tails are ignored where the intensity is below 0.0100 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_prof_R_factor        0.0437
_pd_proc_ls_prof_wR_expected     0.0284
_pd_proc_ls_prof_wR_factor       0.0623
_pd_proc_number_of_points        4790
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.31
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_restraints     102
_refine_ls_R_Fsqd_factor         0.06165
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.007
_reflns_d_resolution_low         16.286
_reflns_limit_h_max              22
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -18
_reflns_number_total             1973
_cod_data_source_file            c2ce26534f.txt
_cod_data_source_block           ACM_FormII
_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 2.4.2 from 2011-04-26 (78
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 2.4.2 from 2011-04-26 (103 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1926.32(23)
_cod_database_code               7209086
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000