Syntheses and X-ray Diffraction, Photochemical, and Optical Characterization of Cu2SixSn1-xS3 (0.4 <=x<= 0.6) for Photovoltaic Applications
Alain Lafond; Jason A. Cody; Marc Souilah; Catherine Guillot-Deudon; Ragnar Kiebach; Wolfgang Bensch; Inorganic Chemistry 46 (2007) 1502–1506; doi:10.1021/ic0621087

data_4307628
_publ_contact_author_address
;Institut des Materiaux Jean Rouxel,
2, rue de la Houssiniere,
BP 32229, 44322 Nantes cedex 03,
France
;
_publ_contact_author_email       Alain.Lafond@cnrs-imn.fr
_publ_contact_author_fax         +33-240-37-39-95
_publ_contact_author_name        'Dr. Alain Lafond'
_publ_contact_author_phone       +33-240-37-39-95
_publ_section_title
;
Syntheses and X-ray Diffraction, Photochemical, and Optical
Characterization of Cu2SixSn1-xS3 (0.4 <=x<= 0.6) for Photovoltaic
Applications
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1502
_journal_page_last               1506
_journal_paper_doi               10.1021/ic0621087
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Cu2 S3 Si0.37 Sn0.63'
_chemical_formula_weight         308.5
_chemical_name_systematic        ' ?'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           'Jana2000 Version : 03/02/2005'
_cell_angle_alpha                90
_cell_angle_beta                 108.788
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5423
_cell_length_b                   11.4132
_cell_length_c                   6.5317
_cell_volume                     461.726
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9646
_diffrn_reflns_theta_full        39.99
_diffrn_reflns_theta_max         39.99
_diffrn_reflns_theta_min         6.59
_exptl_absorpt_coefficient_mu    13.833
_exptl_absorpt_correction_T_max  0.455
_exptl_absorpt_correction_T_min  0.281
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Jana2000; Petricek and Dusek, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.4358
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.1309
_exptl_crystal_size_mid          0.0843
_exptl_crystal_size_min          0.0757
_refine_diff_density_max         1.10
_refine_diff_density_min         -0.95
_refine_ls_extinction_coef       0.062(6)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.29
_refine_ls_number_parameters     55
_refine_ls_number_reflns         2426
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0404
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0498
_reflns_number_gt                1946
_reflns_number_total             2426
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0621087si20061106_104014.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        461.7259
_cod_database_code               4307628
_cod_database_fobs_code          4307628