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_7023137
_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         'C18 H30 In N3 S6, 0.5(C5 H5 N)'
_chemical_formula_sum            'C20.5 H32.5 In N3.5 S6'
_chemical_formula_weight         635.18
_chemical_name_common            '[In(S~2~CPip]0.5(py)'
_chemical_name_systematic
;
In(N,N-pentamethylenethiocarbamato)3.0.5pyridine solvate
;
_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-97
_cell_angle_alpha                93.148(2)
_cell_angle_beta                 91.655(2)
_cell_angle_gamma                107.443(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4396(2)
_cell_length_b                   10.7753(3)
_cell_length_c                   14.0452(3)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      2.52
_cell_volume                     1359.31(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0114
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13467
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  0.8445
_exptl_absorpt_correction_T_min  0.6576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             650
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.051
_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     295
_refine_ls_number_reflns         6491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+0.4902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0395
_refine_ls_wR_factor_ref         0.0403
_reflns_number_gt                6176
_reflns_number_total             6491
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3dt50781e.txt
_cod_data_source_block           sad
_cod_original_formula_sum        'C20.50 H32.50 In N3.50 S6'
_cod_database_code               7023137