Development of molecular precursors for deposition of indium sulphide thin film electrodes for photoelectrochemical applications.
Ehsan, Muhammad Ali; Peiris, T. A. Nirmal; Wijayantha, K. G. Upul; Olmstead, Marilyn M.; Arifin, Zainudin; Mazhar, Muhammad; Lo, K. M.; McKee, Vickie; Dalton transactions (Cambridge, England : 2003) 42 (2013) 10919–10928; doi:10.1039/c3dt50781e

data_7023135
_publ_section_title
;
 Development of molecular precursors for deposition of indium sulphide
 thin film electrodes for photoelectrochemical applications.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10919
_journal_page_last               10928
_journal_paper_doi               10.1039/c3dt50781e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C21 H42 In N3 S6, 1.5(C5 H5 N)'
_chemical_formula_sum            'C28.5 H49.5 In N4.5 S6'
_chemical_formula_weight         762.40
_chemical_name_common            In(di-i-Pr-dithiocarbamate)3.1.5
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                92.781(2)
_cell_angle_beta                 102.078(2)
_cell_angle_gamma                111.637(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6384(4)
_cell_length_b                   11.9426(4)
_cell_length_c                   14.4945(3)
_cell_measurement_reflns_used    12746
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.2
_cell_measurement_theta_min      2.42
_cell_volume                     1813.64(11)
_computing_cell_refinement       '<i>CrysAlis Pro</i> (Agilent ,2012)'
_computing_data_collection       '<i>CrysAlis Pro</i> (Agilent ,2012)'
_computing_data_reduction        '<i>CrysAlis Pro</i> (Agilent ,2012)'
_computing_publication_material  '<i>pubCIF</i> (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16509
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.313
_diffrn_reflns_theta_min         2.425
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrysAlis Pro</i>; Agilent, 2012)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       block
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.961
_exptl_transmission_factor_min   0.927
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         9388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+0.8341P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0515
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8595
_reflns_number_total             9388
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt50781e.txt
_cod_data_source_block           2
_cod_original_cell_volume        1813.63(10)
_cod_original_formula_sum        'C28.50 H49.50 In N4.50 S6'
_cod_database_code               7023135
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.951
_diffrn_source_monochromator     mirror
_shelxl_version_number           2012-5
_shelx_res_checksum              71837
_shelx_hkl_checksum              33062