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_4509942
_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            'C8 H2 Br4 O4'
_chemical_formula_weight         481.70
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             2013-03-17T00:43
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2013-03-17T00:43  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 99.5592(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.0299(9)
_cell_length_b                   10.3117(11)
_cell_length_c                   7.0948(8)
_cell_measurement_temperature    293
_cell_volume                     579.31(11)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      293
_diffrn_radiation_polarisn_ratio 0.911
_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                     2013-03-17T00:43|TBTA|tbta|bruker_d8
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
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_pd_meas_2theta_range_max        75.56
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        3529
_pd_phase_name                   'from E:/TBTA POWDER/gsas/1.cif'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        75.56007
_pd_proc_2theta_range_min        5.00007
_pd_proc_info_datetime           2013-03-17T00:43:16
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 20 terms.
 Shifted Chebyshev function of 1st kind
      1:    4681.41     2:   -4800.75     3:    3226.07     4:   -2022.14    
      5:    1276.32     6:   -864.539     7:    594.462     8:   -477.646    
      9:    395.346    10:   -345.954    11:    189.679    12:   -70.3152    
     13:    51.7229    14:   -56.7306    15:    47.6950    16:    7.66512    
     17:    6.09918    18:   -31.8341    19:    14.6417    20:    7.69383    
;
_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        0.0201
_pd_proc_ls_prof_wR_expected     0.0142
_pd_proc_ls_prof_wR_factor       0.0301
_pd_proc_number_of_points        3529
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.16
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_restraints     12
_refine_ls_R_Fsqd_factor         0.03379
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.344
_reflns_d_resolution_low         6.996
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              5
_reflns_limit_l_min              -5
_reflns_number_total             278
_cod_data_source_file            cg4014009_si_002.cif
_cod_data_source_block           1_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 (21
time).

'_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 (10
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        579.31(18)
_cod_database_code               4509942
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000