The synthesis and characterisation of tris(N, N ′-diethylmonothiocarbamato)indium(III) [In(SOCNEt2)3] and diethyl(N, N ′-diethylmonothiocarbamato)indium(III) [Et2In(SOCNEt2)]n: potential precursors for the growth of indium sulfide by low pressure metal organic chemical vapour deposition
Horley, Graeme A.; Chunggaze, Mohammed; O’Brien, Paul; White, Andrew J. P.; Williams, David J.; Journal of the Chemical Society, Dalton Transactions  (1998) 4205–; doi:10.1039/a806622a

data_7027085
_publ_section_title
;
 The synthesis and characterisation of
 tris(N,&#x200A;N&#x200A;&#x2032;-diethylmonothiocarbamato)indium(III)
 [In(SOCNEt2)3] and
 diethyl(N,&#x200A;N&#x200A;&#x2032;-diethylmonothiocarbamato)indium(III)
 [Et2In(SOCNEt2)]n: potential precursors for the growth of indium sulfide
 by low pressure metal organic chemical vapour deposition
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4205
_journal_paper_doi               10.1039/a806622a
_journal_year                    1998
_chemical_formula_sum            'C9 H20 In N O S'
_chemical_formula_weight         305.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 95.287(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4768(5)
_cell_length_b                   7.9916(11)
_cell_length_c                   18.1539(13)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      12.47
_cell_measurement_theta_min      4.92
_cell_volume                     1224.6(2)
_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      203(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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2847
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        6.85
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.068
_exptl_absorpt_correction_T_max  0.8357
_exptl_absorpt_correction_T_min  0.3968
_exptl_absorpt_correction_type   Semi-empirical
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       'platy needles'
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.67
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.0030(4)
_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   1.024
_refine_ls_goodness_of_fit_obs   1.045
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_restrained_S_obs      1.045
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_obs          0.0326
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0814
_refine_ls_wR_factor_obs         0.0757
_reflns_number_observed          2240
_reflns_number_total             2678
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            806622Asup1.cif
_cod_data_source_block           POB9710
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.0455P)^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^)+(0.0455P)^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      P2(1)/c
_cod_original_formula_sum        'C9 H20 N O S In'
_cod_database_code               7027085