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_7207070
_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            'C10 H12 O3'
_chemical_formula_weight         180.20
_chemical_name_common            'from E:/powder/org3_fox/gsas/P21a.cif'
_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'
_audit_creation_date             2011-02-10T13:49
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2011-02-10T13:49 Initial CIF as created by GSAS2CIF

2011-02-11 # Formatted by publCIF
;
_cell_angle_alpha                90.0
_cell_angle_beta                 123.368(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.8702(15)
_cell_length_b                   13.7735(19)
_cell_length_c                   8.1460(12)
_cell_measurement_temperature    295
_cell_volume                     924.9(2)
_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                     2011-02-10T13:49|FINAL3_P21C|ORG3|
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colourless
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        99.98
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        4750
_pd_meas_scan_method             step
_pd_phase_name                   'from E:/powder/org3_fox/gsas/P21a.cif'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        99.98
_pd_proc_2theta_range_min        5.0
_pd_proc_info_datetime           2011-02-10T13:49:00
_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: 1224.42 2: -750.408 3: 261.527 4: 89.2683
5: -198.433 6: 186.054 7: -138.587 8: 10.6702
9: 103.519 10: -125.964 11: 82.3058 12: -76.4430
13: 64.7755 14: 1.40936 15: -70.3744 16: 120.094
17: -101.400 18: 37.8929 19: 36.4101 20: -69.8108
21: 72.7715 22: -36.2022 23: -7.25082 24: 26.5624
25: -28.8847 26: -6.50333 27: 13.6807 28: -9.14876
29: -4.33344 30: 9.42158 31: 3.30408 32: -8.34522
33: 11.8318 34: -5.69492 35: 6.12453 36: -4.18602
;
_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        0.0465
_pd_proc_ls_prof_wR_expected     0.0238
_pd_proc_ls_prof_wR_factor       0.0659
_pd_proc_number_of_points        4750
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   3.11
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_restraints     78
_refine_ls_R_Fsqd_factor         0.09780
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.006
_reflns_d_resolution_low         8.243
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              -8
_reflns_number_total             953
_cod_data_source_file            c1ce05920c.txt
_cod_data_source_block           FINAL3_P21C_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 (38
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 (41 time).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        924.88(25)
_cod_database_code               7207070
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000