Structural study of three o-hydroxyacetophenone derivatives using X-ray powder diffraction: interplay of weak intermolecular interactions
Chattopadhyay, Basab; Ghosh, Soumen; Mondal, Swastik; Mukherjee, Monika; Mukherjee, Alok K.; CrystEngComm 14 (2012) 837–; doi:10.1039/c1ce05920c

data_7207072
_publ_section_title
;
 Structural study of three o-hydroxyacetophenone derivatives using X-ray
 powder diffraction: interplay of weak intermolecular interactions
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              837
_journal_paper_doi               10.1039/c1ce05920c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C14 H18 O5'
_chemical_formula_weight         266.29
_chemical_name_common
;from
E:/CRYSTAL/Powder/TASKS/swastik_organic_final/org4/gsas/full_
;
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_audit_update_record
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2011-02-10T15:22 Initial CIF as created by GSAS2CIF

2011-02-11 # Formatted by publCIF
;
_cell_angle_alpha                90.0
_cell_angle_beta                 95.738(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.0139(5)
_cell_length_b                   7.26162(28)
_cell_length_c                   23.9540(18)
_cell_measurement_temperature    295
_cell_volume                     1386.99(15)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Bruker D8 Advance'
_diffrn_radiation_monochromator  germanium
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu Ka1'
_diffrn_radiation_wavelength     1.54056
_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                     2011-02-10T15:22|ALL_RES1|d8|d8
_pd_calc_method                  'Rietveld Refinement'
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_pd_proc_2theta_range_inc        0.02
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_pd_proc_info_datetime           2011-02-10T15:22:21
_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: 323.892 2: -175.024 3: 65.3428 4: 11.8882
5: -39.0088 6: 49.0155 7: -60.7664 8: 53.1185
9: -33.3128 10: 8.11034 11: 7.65458 12: -25.0747
13: 41.5411 14: -38.8512 15: 19.6032 16: 10.7336
17: -28.2113 18: 24.9824 19: -11.5260 20: -3.74159
21: 8.38675 22: -9.94071 23: 4.57174 24: -0.431196
25: 1.42912 26: -1.67641 27: 3.95688 28: -0.487886
29: -7.24312 30: 5.43180 31: -0.902020 32: -9.56026
33: 9.19116 34: -2.81448 35: 1.11360 36: 0.823102
;
_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        0.0496
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_pd_proc_number_of_points        4800
_pd_spec_mounting                ' ?'
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_refine_ls_number_restraints     126
_refine_ls_R_Fsqd_factor         0.12078
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_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.007
_reflns_d_resolution_low         11.917
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              -24
_reflns_number_total             1420
_cod_data_source_file            c1ce05920c.txt
_cod_data_source_block           ALL_RES1_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 (56
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 (63 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1386.99(16)
_cod_database_code               7207072
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000