Layered indium chalcogenidoantimonates [Me2NH2]2In2Sb2S7-xSex (x = 0, 2.20, 4.20, 7) with tunable band gaps and photocatalytic properties
Wang, Kai-Yao; Feng, Mei-Ling; Kong, De-Nian; Liang, Shi-Jing; Wu, Ling; Huang, Xiao-Ying; CrystEngComm 14 (2012) 90–; doi:10.1039/c1ce05879g

data_7207064
_publ_section_title
;
 Layered indium chalcogenidoantimonates [Me2NH2]2In2Sb2S7-xSex (x = 0,
 2.20, 4.20, 7) with tunable band gaps and photocatalytic properties
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              90
_journal_paper_doi               10.1039/c1ce05879g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'In2 Sb2 S4.8 Se2.2, 2(C2 H8 N)'
_chemical_formula_sum            'C4 H16 In2 N2 S4.8 Sb2 Se2.2'
_chemical_formula_weight         892.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 123.485(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.0561(16)
_cell_length_b                   7.0325(3)
_cell_length_c                   16.8343(16)
_cell_measurement_reflns_used    2281
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.9627
_cell_measurement_theta_min      2.4303
_cell_volume                     1980.3(4)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6427
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    9.532
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis CCD; Oxford, 2006'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.995
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1622
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.940
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         2097
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0780P)^2^+8.1600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                1717
_reflns_number_total             2097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05879g.txt
_cod_data_source_block           compound-2-KW3-10B
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C4 H16 In2 N2 S4.80 Sb2 Se2.20'
_cod_database_code               7207064