Hexagonal In<sub>2</sub>Se<sub>3</sub>: A Defect Wurtzite-Type Infrared Nonlinear Optical Material with Moderate Birefringence Contributed by Unique InSe<sub>5</sub> Unit.
Chi, Yang; Sun, Zong-Dong; Xu, Qian-Ting; Xue, Huai-Guo; Guo, Sheng-Ping; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.9b23085

data_4517545
_publ_section_title
;
 Hexagonal In<sub>2</sub>Se<sub>3</sub>: A Defect Wurtzite-Type Infrared
 Nonlinear Optical Material with Moderate Birefringence Contributed by
 Unique InSe<sub>5</sub> Unit.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.9b23085
_journal_year                    2020
_chemical_formula_moiety         'In2 Se3'
_chemical_formula_sum            'In2 Se3'
_chemical_formula_weight         466.52
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-31
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.03.09 svn.r3491 for OlexSys, GUI svn.r5480)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   7.1231(3)
_cell_length_b                   7.1231(3)
_cell_length_c                   19.3925(16)
_cell_measurement_reflns_used    3001
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      3.30
_cell_volume                     852.12(9)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4124
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         1.050
_exptl_absorpt_coefficient_mu    27.172
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    5.455
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_refine_diff_density_max         3.833
_refine_diff_density_min         -2.669
_refine_diff_density_rms         0.545
_refine_ls_abs_structure_details
;
 Flack x determined using 581 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         1290
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+35.3993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1074
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1267
_reflns_number_total             1290
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b23085_si_002.cif
_cod_data_source_block           p65
_cod_original_cell_volume        852.12(10)
_cod_database_code               4517545
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.686
_shelx_estimated_absorpt_t_min   0.613
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.097(6)
 0.903(6)
;
_shelx_res_checksum              31581
_olex2_submission_special_instructions 'No special instructions were received'