Structure Analysis of Molecular Compounds withZ′ = 2 Using Laboratory X-ray Powder Diffraction Data: 3-Phenylpropionic Acid and Its Derivatives
Das, Uday; Chattopadhyay, Basab; Mukherjee, Monika; Mukherjee, Alok K.; Crystal Growth & Design 12 (2012) 466–; doi:10.1021/cg201290g

data_4502984
_publ_section_title
;
 Structure Analysis of Molecular Compounds withZ&#x2032; = 2 Using
 Laboratory X-ray Powder Diffraction Data: 3-Phenylpropionic Acid and Its
 Derivatives
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              466
_journal_paper_doi               10.1021/cg201290g
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C5 H6 O'
_chemical_formula_weight         82.10
_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             2011-07-26T15:26
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-07-26T15:26  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.0253(35)
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   17.3804(12)
_cell_length_b                   6.1389(5)
_cell_length_c                   16.9998(12)
_cell_measurement_temperature    293
_cell_volume                     1813.5(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5418
_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                     2011-07-26T15:26|10|ud|
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
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_pd_meas_2theta_range_max        100.0018
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        4774
_pd_phase_name
'from D:/data/acid series/not_done/3-(3-Methylphenyl)propionic acid'
_pd_proc_2theta_range_inc        0.0199
_pd_proc_2theta_range_max        100.0018
_pd_proc_2theta_range_min        5.0
_pd_proc_info_datetime           2011-07-26T15:26:37
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 10 terms.
 Shifted Chebyshev function of 1st kind
      1:    154.706     2:   -56.2777     3:   -54.6430     4:    78.1404    
      5:   -53.3634     6:    15.1859     7:    9.41224     8:   -21.0895    
      9:    19.7887    10:   -9.54766    
;
_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        0.0501
_pd_proc_ls_prof_wR_expected     0.0490
_pd_proc_ls_prof_wR_factor       0.0715
_pd_proc_number_of_points        4774
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.49
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_restraints     88
_refine_ls_R_Fsqd_factor         0.07285
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.007
_reflns_d_resolution_low         12.261
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -17
_reflns_number_total             1848
_cod_data_source_file            cg201290g_si_003.cif
_cod_data_source_block           10_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 (72
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 (106 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1813.5(4)
_cod_database_code               4502984
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000