Homoleptic copper(i) phenylselenolate polymer as a single-source precursor for Cu2Se nanocrystals. Structure, photoluminescence and application in field-effect transistor
Low, Kam-Hung; Li, Cheng-Hui; Roy, Vellaisamy A. L.; Chui, Stephen Sin-Yin; Chan, Sharon Lai-Fung; Che, Chi-Ming; Chemical Science 1 (2010) 515–; doi:10.1039/c0sc00212g

data_1515789
_publ_section_title
;
 Homoleptic copper(i) phenylselenolate polymer as a single-source
 precursor for Cu2Se nanocrystals. Structure, photoluminescence and
 application in field-effect transistor
;
_journal_issue                   4
_journal_name_full               'Chemical Science'
_journal_page_first              515
_journal_paper_doi               10.1039/c0sc00212g
_journal_volume                  1
_journal_year                    2010
_chemical_formula_sum            'C6 H5 Cu Se'
_chemical_formula_weight         219.61
_chemical_name_common            CuSePh
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_audit_creation_date             2008-08-22T00:04
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2008-08-22T00:04 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   17.1243(10)
_cell_length_b                   17.1243
_cell_length_c                   4.1859(9)
_cell_volume                     1227.5(3)
_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                     2008-08-22T00:04|CUSEPH|Stephen|Bruker_D8
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        60.0
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        2851
_pd_phase_name                   CuSePh
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        60.0
_pd_proc_2theta_range_min        3.0
_pd_proc_info_datetime           2008-08-22T00:04:52
_pd_proc_ls_background_function
; GSAS Background function number 7 with 36 terms.
Linear interpolation
1: 253.628 2: 100.478 3: 52.9414 4: -5.32389
5: 51.0457 6: 28.1463 7: 37.5587 8: 46.4906
9: 16.8600 10: 56.5394 11: 71.8714 12: 49.0028
13: 65.5563 14: 200.455 15: -38.8704 16: 100.980
17: 74.3028 18: -23.3664 19: 46.5570 20: 12.5983
21: 91.5974 22: -56.9904 23: 31.0399 24: 41.4319
25: -1.71624 26: 35.1091 27: 18.2630 28: 57.1011
29: 31.5960 30: 42.6421 31: 17.1251 32: 13.3096
33: 9.31102 34: 26.9744 35: 4.50849 36: 31.4816
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
; March-Dollase
AXIS 1 Ratio= 0.94731 h= 1.000 k= 1.000 l= 0.000
Prefered orientation correction range: Min= 0.92201, Max= 1.04917
;
_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        0.0700
_pd_proc_ls_prof_wR_expected     0.0755
_pd_proc_ls_prof_wR_factor       0.0999
_pd_proc_number_of_points        2851
_refine_ls_goodness_of_fit_all   1.40
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_restraints     46
_refine_ls_R_Fsqd_factor         0.06999
_refine_ls_shift/su_max          0.12
_refine_ls_shift/su_mean         0.03
_reflns_d_resolution_high        1.546
_reflns_d_resolution_low         12.109
_reflns_limit_h_max              14
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              3
_reflns_limit_l_min              0
_reflns_number_total             356
_cod_data_source_file            c0sc00212g.txt
_cod_data_source_block           CUSEPH_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/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (55
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (27
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1227.47(31)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               1515789