Deposition of tetragonal β-In2S3 thin films from tris(N,N-diisopropylmonothiocarbamato)indium(III), In(SOCNiPr2)3, by low pressure metal-organic chemical vapour deposition
Horley, Graeme A.; O'Brien, Paul; Park, Jin-Ho; White, Andrew J. P.; Williams, David J.; Journal of Materials Chemistry 9 (1999) 1289–; doi:10.1039/a900503j

data_7213025
_publ_section_title
;
 Deposition of tetragonal \b-In2S3 thin films from
 tris(N,N-diisopropylmonothiocarbamato)indium(III), In(SOCNiPr2)3, by low
 pressure metal-organic chemical vapour deposition
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1289
_journal_paper_doi               10.1039/a900503j
_journal_volume                  9
_journal_year                    1999
_chemical_formula_sum            'C21 H42 In N3 O3 S3'
_chemical_formula_weight         595.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                89.17(2)
_cell_angle_beta                 66.16(2)
_cell_angle_gamma                66.034(11)
_cell_formula_units_Z            2
_cell_length_a                   10.716(2)
_cell_length_b                   12.652(2)
_cell_length_c                   12.832(4)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      4.85
_cell_volume                     1430.6(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5320
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        4.62
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       rhombs
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.67
_exptl_crystal_size_min          0.57
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0049(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.035
_refine_ls_goodness_of_fit_obs   1.065
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.065
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_obs          0.0416
_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^)+(0.0526P)^2^+0.2331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1024
_refine_ls_wR_factor_obs         0.0944
_reflns_number_observed          4138
_reflns_number_total             5026
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            900503jsup1.cif
_cod_data_source_block           POB9820
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+0.2331P] 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^)+(0.0526P)^2^+0.2331P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1430.7(5)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C21 H42 N3 O3 S3 In'
_cod_database_code               7213025