A Series of New Infrared NLO Semiconductors, ZnY6Si2S14, AlxDy3(SiyAl1-y)S7, and Al0.33Sm3SiS7
Sheng-Ping Guo; Guo-Cong Guo; Ming-Sheng Wang; Jian-Ping Zou; Gang Xu; Guo-Jian Wang; Xi-Fa Long; Jin-Shun Huang; Inorganic Chemistry 48 (2009) 7059–7065; doi:10.1021/ic802443n

data_4302812
_publ_section_title
;
A Series of New Infrared NLO Semiconductors, ZnY6Si2S14,
AlxDy3(SiyAl1-y)S7, and Al0.33Sm3SiS7
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7059
_journal_page_last               7065
_journal_paper_doi               10.1021/ic802443n
_journal_volume                  48
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         Al0.38Dy3(Si0.85Al0.15)S7
_chemical_formula_sum            'Al0.53 Dy3 S7 Si0.85'
_chemical_formula_weight         750.10
_chemical_name_common            Al0.38Dy3(Si0.85Al0.15)S7
_chemical_name_systematic
; 
 Al0.38Dy3(Si0.85Al0.15)S7 
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   9.7755(13)
_cell_length_b                   9.7755(13)
_cell_length_c                   5.6821(13)
_cell_measurement_reflns_used    1046
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.41
_cell_volume                     470.24(14)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        'CrystalStructure Version 3.10'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Siemens SHELXTL^TM^ 5'
_computing_structure_refinement  'Siemens SHELXTL^TM^ 5'
_computing_structure_solution    'Siemens SHELXTL^TM^ 5'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode generator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1046
_diffrn_reflns_theta_full        25.46
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    25.225
_exptl_absorpt_correction_T_max  0.9995
_exptl_absorpt_correction_T_min  0.7124
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Psi (Rigaku WinAFC)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.947
_refine_diff_density_min         -1.430
_refine_diff_density_rms         0.247
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_coef       0.00709(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         325
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0393P)^2^+1.3025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                316
_reflns_number_total             325
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802443n_si_002_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-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_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4302812