Solution-Liquid-Solid Growth of Ternary Cu-In-Se Semiconductor Nanowires from Multiple- and Single-Source Precursors
Alfred J. Wooten; Donald J. Werder; Darrick J. Williams; Joanna L. Casson; Jennifer A. Hollingsworth; Journal of the American Chemical Society 131 (2009) 16177–16188; doi:10.1021/ja905730n

data_4105297
_publ_section_title
;
 Solution-Liquid-Solid Growth of Ternary Cu-In-Se Semiconductor Nanowires
 from Multiple- and Single-Source Precursors
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16177
_journal_page_last               16188
_journal_paper_doi               10.1021/ja905730n
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'Cu3 Se2'
_chemical_formula_weight         348.56
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_audit_author_name               'Alfred Wooten'
_audit_creation_date             2009-01-23T10:25
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   6.66(5)
_cell_length_b                   6.66
_cell_length_c                   4.102(12)
_cell_volume                     181.9(15)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id
2009-01-23T10:25|CUINSE23002_phase2|Alfred_Wooten||
_pd_calc_method                  'Rietveld Refinement'
_pd_phase_block_id
2009-01-23T10:25|CUINSE23002_phase2|Alfred_Wooten||
_pd_phase_name                   'from E:/Powder/Compounds/CU3SE2.cel'
_pd_proc_info_datetime           2009-01-23T10:25:43
_pd_proc_ls_background_function
;   GSAS Background function number 6 with  8 terms.
 Power series in Q**2n/n! and n!/Q**2n
      1:    1260.25     2:    9.32783     3:   -931.007     4:   -2.72157    
      5:    376.641     6:   0.162290     7:   -29.8612     8:  -3.802550E-04
;
_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        0.0565
_pd_proc_ls_prof_wR_expected     0.0265
_pd_proc_ls_prof_wR_factor       0.0768
_refine_ls_goodness_of_fit_all   8.35
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.05031
_refine_ls_shift/su_max          5.92
_refine_ls_shift/su_mean         1.85
_reflns_d_resolution_high        1.100
_reflns_d_resolution_low         5.179
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_total             230
_cod_data_source_file            ja905730n_si_009_2.cif
_cod_data_source_block           CUINSE23002_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (21 time).

'_geom_angle_publ_flag' value 'N'
changed to 'n' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        182.0(25)
_cod_database_code               4105297
_cod_database_fobs_code          4105297