Observation of enhanced photocurrent response in M‒CuInS2 (M = Au, Ag) heteronanostructures: phase selective synthesis and application
Ghosh, Abhisek Brata; Saha, Namrata; Sarkar, Arpita; Dutta, Amit Kumar; Maji, Swarup Kumar; Adhikary, Bibhutosh; New J. Chem. 41 (2017) 692–; doi:10.1039/C6NJ02439D

data_7055890
_publ_section_title
;
 Observation of enhanced photocurrent response in M--CuInS2 (M = Au, Ag)
 heteronanostructures: phase selective synthesis and application
;
_journal_issue                   2
_journal_name_full               'New J. Chem.'
_journal_page_first              692
_journal_paper_doi               10.1039/C6NJ02439D
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C18 H24 In N3 S6'
_chemical_formula_sum            'C18 H24 In N3 S6'
_chemical_formula_weight         589.58
_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_date             2016-11-17
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3353 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2016-12-01 deposited with the CCDC.
2016-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                69.790(5)
_cell_angle_beta                 83.070(5)
_cell_angle_gamma                89.517(5)
_cell_formula_units_Z            4
_cell_length_a                   11.906(5)
_cell_length_b                   13.462(5)
_cell_length_c                   15.476(5)
_cell_measurement_reflns_used    8616
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.36
_cell_volume                     2309.3(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32181
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         1.413
_exptl_absorpt_coefficient_mu    1.577
_exptl_absorpt_correction_T_max  0.8842
_exptl_absorpt_correction_T_min  0.6755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       rectagular
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.192
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         10325
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+2.4684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0827
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8236
_reflns_number_total             10325
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj02439d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7055890--7055891.cif.'
_cod_database_code               7055890
_shelx_estimated_absorpt_t_max   0.884
_shelx_estimated_absorpt_t_min   0.675
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups
2. Restrained distances
 C25-C26 \\sim C25-C26A
 with sigma of 0.001
 C16A-C17 \\sim C17-C16
 with sigma of 0.02
 C16A-C15 \\sim C16-C15
 with sigma of 0.02
 C3A-C2 \\sim C3-C2
 with sigma of 0.02
 C4-C3A \\sim C4-C3
 with sigma of 0.02
 C30A-C26A \\sim C30-C26
 with sigma of 0.02
 C27-C26 \\sim C27A-C26A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C25, N5, C26, C27, C28, C29, C30
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 C25, N5A, C26A, C27A, C28A, C29A, C30A
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 C15, C17, C16, C16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C4, C3A, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(N5A)=Sof(H5AA)=Sof(H5AB)=Sof(C26A)=Sof(C27A)=Sof(C28A)=Sof(H28C)=
 Sof(H28D)=Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=Sof(H30D)=1-FVAR(1)
 Sof(N5)=Sof(H5A)=Sof(H5B)=Sof(C26)=Sof(C27)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=FVAR(1)
 Sof(H2AA)=Sof(H2AB)=Sof(H4AA)=Sof(H4AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=1-FVAR(2)
 Sof(H2BC)=Sof(H2BD)=Sof(H4BC)=Sof(H4BD)=Sof(C3)=Sof(H3C)=Sof(H3D)=FVAR(2)
 Sof(H15C)=Sof(H15D)=Sof(H17C)=Sof(H17D)=Sof(C16A)=Sof(H16C)=Sof(H16D)=1-FVAR(3)
 Sof(H15A)=Sof(H15B)=Sof(H17A)=Sof(H17B)=Sof(C16)=Sof(H16A)=Sof(H16B)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2BC,H2BD), C2(H2AA,H2AB), C4(H4BC,H4BD), C4(H4AA,H4AB), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C15(H15A,H15B), C15(H15C,H15D), C17(H17A,H17B),
  C17(H17C,H17D), C3A(H3AA,H3AB), C3(H3C,H3D), C16(H16A,H16B), C16A(H16C,H16D),
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C33(H33A,H33B), C34(H34A,H34B),
  C35(H35A,H35B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C28A(H28C,
 H28D), C29A(H29C,H29D), C30A(H30C,H30D)
5.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), N6(H6A,H6B), N5(H5A,H5B),
 N5A(H5AA,H5AB)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'