#------------------------------------------------------------------------------
#$Date: 2019-11-23 23:17:16 +0100 (Sat 23 de Nov de 2019) $
#$Revision: 235726 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/96/4349663.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4349663
loop_
_publ_author_name
'Zhang, Jian-Han'
'Clark, Daniel J.'
'Weiland, Ashley'
'Stoyko, Stanislav S.'
'Kim, Yong Soo'
'Jang, Joon I.'
'Aitken, Jennifer A.'
_publ_section_title
;
 Li2CdGeSe4and Li2CdSnSe4: biaxial nonlinear optical materials with strong
 infrared second-order responses and laser-induced damage thresholds
 influenced by photoluminescence
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1472
_journal_paper_doi               10.1039/C7QI00004A
_journal_volume                  4
_journal_year                    2017
_chemical_formula_structural     'Li2 Cd Sn Se4'
_chemical_formula_sum            'Cd Li2 Se4 Sn'
_chemical_formula_weight         560.81
_chemical_name_common            'Lithium cadmium tin selenide (2/1/1/4)'
_chemical_name_systematic        'Lithium cadmium tin selenide (2/1/1/4)'
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-28 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4508(3)
_cell_length_b                   8.3986(2)
_cell_length_c                   6.80320(10)
_cell_measurement_reflns_used    3696
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.81
_cell_volume                     825.68(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10208
_diffrn_reflns_theta_full        27.18
_diffrn_reflns_theta_max         27.18
_diffrn_reflns_theta_min         3.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.125
_exptl_absorpt_correction_T_max  0.2944
_exptl_absorpt_correction_T_min  0.0760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.934
_refine_diff_density_min         -1.519
_refine_diff_density_rms         0.416
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1817
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0384
_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/[σ²(Fo²)+(0.0490P)²+4.0418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                1561
_reflns_number_total             1817
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c7qi00004a2.cif
_cod_data_source_block           Li2CdSnSe4
_cod_database_code               4349663
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
Li1 Li 0.1603(6) 0.5055(13) 0.254(6) 0.000(2) Uiso 1 1 d
Li2 Li 0.0748(7) -0.2601(12) 0.746(4) 0.000(2) Uiso 1 1 d
Cd1 Cd 0.16337(4) -0.00442(9) 0.2481(3) 0.0252(2) Uani 1 1 d
Sn1 Sn 0.41402(3) -0.25260(6) 0.2498(2) 0.01375(17) Uani 1 1 d
Se1 Se 0.07678(6) -0.25806(11) 0.37960(15) 0.0189(3) Uani 1 1 d
Se2 Se 0.08753(6) 0.25702(11) 0.38026(14) 0.0193(3) Uani 1 1 d
Se3 Se 0.16827(5) -0.00069(12) -0.14025(14) 0.0175(3) Uani 1 1 d
Se4 Se 0.33591(5) -0.00527(12) 0.37607(13) 0.0167(3) Uani 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.0244(3) 0.0284(4) 0.0229(3) -0.0014(6) 0.0001(3) 0.0008(3)
Sn1 0.0124(3) 0.0169(3) 0.0120(3) 0.0004(3) -0.0005(2) 0.00030(18)
Se1 0.0131(4) 0.0254(5) 0.0183(6) 0.0031(6) -0.0037(4) -0.0012(3)
Se2 0.0226(5) 0.0232(5) 0.0122(6) -0.0006(5) 0.0004(4) 0.0025(3)
Se3 0.0200(5) 0.0167(5) 0.0159(9) 0.0011(4) -0.0012(4) 0.0033(3)
Se4 0.0149(4) 0.0171(5) 0.0181(9) -0.0035(5) 0.0013(4) 0.0015(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Se1 Li1 Se2 110.3(10) 1_565 .
Se1 Li1 Se4 112.5(11) 1_565 4_554
Se2 Li1 Se4 108.9(10) . 4_554
Se1 Li1 Se3 112.8(10) 1_565 4
Se2 Li1 Se3 107.0(9) . 4
Se4 Li1 Se3 104.9(9) 4_554 4
Se1 Li2 Se2 111.9(6) . 2
Se1 Li2 Se4 110.0(6) . 4_545
Se2 Li2 Se4 110.4(7) 2 4_545
Se1 Li2 Se3 106.1(6) . 1_556
Se2 Li2 Se3 110.9(6) 2 1_556
Se4 Li2 Se3 107.3(6) 4_545 1_556
Se2 Cd1 Se1 111.36(7) . .
Se2 Cd1 Se4 106.54(6) . .
Se1 Cd1 Se4 109.58(6) . .
Se2 Cd1 Se3 110.19(7) . .
Se1 Cd1 Se3 111.27(7) . .
Se4 Cd1 Se3 107.72(5) . .
Se3 Sn1 Se1 111.57(5) 4_545 3_545
Se3 Sn1 Se2 108.66(5) 4_545 4_544
Se1 Sn1 Se2 111.00(4) 3_545 4_544
Se3 Sn1 Se4 111.76(5) 4_545 .
Se1 Sn1 Se4 105.69(4) 3_545 .
Se2 Sn1 Se4 108.11(5) 4_544 .
Li1 Se1 Li2 110.2(10) 1_545 .
Li1 Se1 Sn1 111.3(6) 1_545 3_445
Li2 Se1 Sn1 109.9(2) . 3_445
Li1 Se1 Cd1 107.5(5) 1_545 .
Li2 Se1 Cd1 110.6(2) . .
Sn1 Se1 Cd1 107.28(5) 3_445 .
Li1 Se2 Sn1 112.0(9) . 4
Li1 Se2 Li2 105.1(6) . 2_554
Sn1 Se2 Li2 110.8(6) 4 2_554
Li1 Se2 Cd1 114.1(5) . .
Sn1 Se2 Cd1 108.70(7) 4 .
Li2 Se2 Cd1 105.9(3) 2_554 .
Sn1 Se3 Li1 110.8(5) 4_554 4_544
Sn1 Se3 Cd1 107.14(5) 4_554 .
Li1 Se3 Cd1 107.7(9) 4_544 .
Sn1 Se3 Li2 110.5(3) 4_554 1_554
Li1 Se3 Li2 114.8(5) 4_544 1_554
Cd1 Se3 Li2 105.4(5) . 1_554
Sn1 Se4 Li1 111.1(2) . 4_545
Sn1 Se4 Li2 108.5(3) . 4_554
Li1 Se4 Li2 107.7(6) 4_545 4_554
Sn1 Se4 Cd1 108.26(5) . .
Li1 Se4 Cd1 110.5(2) 4_545 .
Li2 Se4 Cd1 110.9(3) 4_554 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 Se1 2.476(17) 1_565
Li1 Se2 2.489(18) .
Li1 Se4 2.57(4) 4_554
Li1 Se3 2.580(16) 4
Li2 Se1 2.49(3) .
Li2 Se2 2.517(13) 2
Li2 Se4 2.587(13) 4_545
Li2 Se3 2.678(12) 1_556
Cd1 Se2 2.6136(14) .
Cd1 Se1 2.6276(15) .
Cd1 Se4 2.6410(12) .
Cd1 Se3 2.643(3) .
Sn1 Se3 2.5130(11) 4_545
Sn1 Se1 2.5140(11) 3_545
Sn1 Se2 2.5153(17) 4_544
Sn1 Se4 2.5154(11) .
Se1 Li1 2.476(17) 1_545
Se1 Sn1 2.5140(11) 3_445
Se2 Sn1 2.5153(17) 4
Se2 Li2 2.517(13) 2_554
Se3 Sn1 2.5130(11) 4_554
Se3 Li1 2.580(16) 4_544
Se3 Li2 2.678(12) 1_554
Se4 Li1 2.57(4) 4_545
Se4 Li2 2.587(13) 4_554
