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_7207063
_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 S7 Sb2, 2(C2 H8 N)'
_chemical_formula_sum            'C4 H16 In2 N2 S7 Sb2'
_chemical_formula_weight         789.75
_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                 123.610(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.8124(6)
_cell_length_b                   6.96070(10)
_cell_length_c                   16.8179(4)
_cell_measurement_reflns_used    2257
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1762
_cell_volume                     1931.6(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2005)'
_computing_molecular_graphics    'Diamond 3.0 Crystal Impact'
_computing_publication_material  'Windows Word2003'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Mercury70 (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
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_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7084
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    5.864
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.787
_refine_diff_density_min         -0.891
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         2217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0480P)^2^+4.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                2031
_reflns_number_total             2217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05879g.txt
_cod_data_source_block           compound-1-MF3-9B
_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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7207063