Tetrabromoterepthalic Acid in Designing Co-crystals and Salts: Modification of Optical Properties and Schottky Barrier Effect
Dey, Sanjoy Kumar; Saha, Rajat; Biswas, Susobhan; Layek, Animesh; Middya, Somnath; Steele, Ian M.; Fleck, Michel; Ray, Partha Pratim; Kumar, Sanjay; Crystal Growth & Design 14 (2014) 207–; doi:10.1021/cg4014009

data_4509940
_publ_section_title
;
 Tetrabromoterepthalic Acid in Designing Co-crystals and Salts:
 Modification of Optical Properties and Schottky Barrier Effect
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              207
_journal_paper_doi               10.1021/cg4014009
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C18 H14 Br4 N2 O6'
_chemical_formula_weight         673.91
_chemical_name_systematic        ' ?'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2013-03-17T22:37
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-03-17T22:37  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                64.0531(10)
_cell_angle_beta                 85.7704(13)
_cell_angle_gamma                73.6886(13)
_cell_formula_units_Z            1
_cell_length_a                   6.4938(7)
_cell_length_b                   9.2279(9)
_cell_length_c                   9.9675(10)
_cell_measurement_temperature    293
_cell_volume                     514.63(9)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_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                     2013-03-17T22:37|AD7|ad7|bruker_d8
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        74.98
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        3500
_pd_phase_name                   'from E:/AD7_Powder solution/GSAS/final.cif'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        74.98007
_pd_proc_2theta_range_min        5.00007
_pd_proc_info_datetime           2013-03-17T22:37:23
_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:    12024.1     2:   -10886.4     3:    4684.97     4:   -933.377    
      5:    360.016     6:    51.3173     7:    1022.62     8:   -1288.34    
      9:    1939.97    10:   -1144.91    11:    413.608    12:    705.080    
     13:   -512.273    14:    373.791    15:    264.643    16:   -22.9647    
     17:    371.426    18:   -137.352    19:    129.500    20:    196.280    
     21:   -53.0444    22:    204.769    23:    59.4496    24:    88.4959    
     25:    128.032    26:   -13.3546    27:    30.1128    28:    125.778    
     29:   -113.234    30:    100.937    31:    43.9276    32:   -61.4709    
     33:    72.7079    34:   -45.8335    35:    47.6736    36:    9.91466    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0274
_pd_proc_ls_prof_wR_expected     0.0086
_pd_proc_ls_prof_wR_factor       0.0404
_pd_proc_number_of_points        3500
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   4.80
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_restraints     35
_refine_ls_R_Fsqd_factor         0.15799
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.432
_reflns_d_resolution_low         8.948
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              -5
_reflns_limit_l_max              7
_reflns_limit_l_min              -6
_reflns_number_total             737
_cod_data_source_file            cg4014009_si_004.cif
_cod_data_source_block           3_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (53
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (31
time).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        514.64(13)
_cod_database_code               4509940
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000