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_7023134
_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         'C39 H66 In N3 S6, 2(C5 H5 N)'
_chemical_formula_sum            'C49 H76 In N5 S6'
_chemical_formula_weight         1042.33
_chemical_name_common            In(S2CNCy2)3.2py
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.804(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5733(2)
_cell_length_b                   22.1491(6)
_cell_length_c                   22.3726(6)
_cell_measurement_reflns_used    6941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.8
_cell_measurement_theta_min      2.3
_cell_volume                     5236.8(2)
_computing_cell_refinement       'SAINT (Bruker, 2011)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2011)'
_computing_molecular_graphics    'SHELXTL, XP (Bruker, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART Apex II'
_diffrn_measurement_method       '\w and \f'
_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  0.0679
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            49516
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.9785
_exptl_absorpt_correction_T_min  0.8389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         12019
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+7.3089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                8749
_reflns_number_total             12019
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50781e.txt
_cod_data_source_block           mn2088
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7023134