Deposition of tin sulfide thin films from tin(iv) thiolate precursors
Barone, Giampaolo; Hibbert, Tom G.; Mahon, Mary F.; Molloy, Kieran C.; Price, Louise S.; Parkin, Ivan P.; Hardy, Amanda M. E.; Field, Mark N.; Journal of Materials Chemistry 11 (2001) 464–; doi:10.1039/b005888m

data_7204933
_publ_section_title
;
 Deposition of tin sulfide thin films from tin(iv) thiolate precursors
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              464
_journal_paper_doi               10.1039/b005888m
_journal_volume                  11
_journal_year                    2001
_chemical_formula_sum            'C24 H20 S4 Sn'
_chemical_formula_weight         555.33
_chemical_name_systematic        ?
_space_group_IT_number           32
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2ab'
_symmetry_space_group_name_H-M   'P b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.1920(10)
_cell_length_b                   8.553(2)
_cell_length_c                   8.3420(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1226.6(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0123
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1037
_diffrn_reflns_theta_max         23.89
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.390
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.073
_refine_ls_goodness_of_fit_obs   1.244
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1029
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.301
_refine_ls_restrained_S_obs      1.243
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_obs          0.0527
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1494
_refine_ls_wR_factor_obs         0.1179
_reflns_number_observed          729
_reflns_number_total             1035
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005888m.txt
_cod_data_source_block           98kcm2
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0769P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pba2
_cod_database_code               7204933
_r_factor_obs
'etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ;'