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_7207071
_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            'C17 H18 O3'
_chemical_formula_weight         270.33
_chemical_name_common
'from D:/swastik/orpow/ORG1/Newdata/ORG1INI_1.xtl'
_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             2011-02-10T14:36
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2011-02-10T14:36 Initial CIF as created by GSAS2CIF

2011-02-11 # Formatted by publCIF
;
_cell_angle_alpha                90.0
_cell_angle_beta                 102.952(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.207(6)
_cell_length_b                   16.487(8)
_cell_length_c                   7.495(4)
_cell_measurement_temperature    295
_cell_volume                     1470.0(13)
_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
2011-02-10T14:36|ORG1_B|Swastik_mondal|Bruker_D8_advance
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  colorless
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        100.78
_pd_meas_2theta_range_min        5.0
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_pd_meas_scan_method             step
_pd_phase_name
'from D:/swastik/orpow/ORG1/Newdata/ORG1INI_1.xtl'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        100.78
_pd_proc_2theta_range_min        5.0
_pd_proc_info_datetime           2011-02-10T14:36:36
_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: 425.267 2: -289.565 3: 80.2934 4: 58.3221
5: -81.5979 6: 70.8047 7: -49.6418 8: 29.2475
9: 7.93408 10: -17.5249 11: 7.58534 12: -23.3024
13: 49.9480 14: -54.8413 15: 15.5559 16: 29.1229
17: -51.0638 18: 35.3370 19: -10.4248 20: -13.0780
21: 25.2802 22: -20.9877 23: 5.20007 24: 4.66622
25: -6.19069 26: 3.69591 27: 3.27604 28: -0.976883
29: 3.72417 30: -0.828997 31: 1.88089 32: -5.87788
33: 4.71537 34: -7.77340 35: 6.11515 36: -2.52093
;
_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        0.0579
_pd_proc_ls_prof_wR_expected     0.0343
_pd_proc_ls_prof_wR_factor       0.0855
_pd_proc_number_of_points        4790
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   2.58
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_restraints     122
_refine_ls_R_Fsqd_factor         0.12078
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.021
_reflns_d_resolution_low         11.896
_reflns_limit_h_max              11
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              7
_reflns_limit_l_min              -7
_reflns_number_total             1449
_cod_data_source_file            c1ce05920c.txt
_cod_data_source_block           ORG1_B_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 (60
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 (67 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7207071
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000