#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:49:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179395 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/92/4329223.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_4329223
loop_
_publ_author_name
'Wenlong Yin'
'Kai Feng'
'Wenyu Hao'
'Jiyong Yao'
'Yicheng Wu'
_publ_section_title
;
 Synthesis, Structure, and Properties of Li2In2MQ6 (M = Si, Ge; Q = S,
 Se): A New Series of IR Nonlinear Optical Materials
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5839
_journal_page_last               5843
_journal_paper_doi               10.1021/ic300373z
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'In2 Li2 S6 Si'
_chemical_formula_weight         463.97
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-01-12 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.060(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0741(11)
_cell_length_b                   7.0221(5)
_cell_length_c                   12.0802(9)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      3.41
_cell_volume                     962.09(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker 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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12012
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    6.139
_exptl_absorpt_correction_T_max  0.47
_exptl_absorpt_correction_T_min  0.26
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.203
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.034(11)
_refine_ls_extinction_coef       0.00261(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2407
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0100
_refine_ls_R_factor_gt           0.0098
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0230
_refine_ls_wR_factor_ref         0.0231
_reflns_number_gt                2396
_reflns_number_total             2407
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300373z_si_001_1.cif
_cod_data_source_block           Li2In2SiS6
_cod_original_cell_volume        962.09(13)
_cod_database_code               4329223
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 0.2088(4) 0.1931(7) 0.6569(4) 0.0392(11) Uani 1 1 d
Li2 Li -0.0018(4) 0.4021(6) 0.0031(4) 0.0322(10) Uani 1 1 d
In1 In 0.021726(10) 0.097965(19) 0.312009(10) 0.01616(4) Uani 1 1 d
In2 In 0.342502(10) 0.42968(2) 0.007032(10) 0.01619(4) Uani 1 1 d
Si Si 0.27434(5) 0.26741(7) 0.25216(5) 0.01157(10) Uani 1 1 d
S1 S 0.01525(4) 0.24469(7) 0.49428(5) 0.01635(10) Uani 1 1 d
S2 S 0.39521(4) 0.27134(7) 0.62137(4) 0.01686(10) Uani 1 1 d
S3 S 0.45976(4) 0.25691(7) 0.30664(5) 0.01737(10) Uani 1 1 d
S4 S 0.20477(4) 0.51415(7) 0.30246(5) 0.01804(10) Uani 1 1 d
S5 S 0.22694(4) 0.02240(7) 0.32828(5) 0.01586(10) Uani 1 1 d
S6 S 0.20050(4) 0.23887(7) 0.06679(4) 0.01709(10) Uani 1 1 d
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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
S2 Li1 S1 119.13(17) . .
S2 Li1 S5 116.46(17) . 2
S1 Li1 S5 121.77(16) . 2
S2 Li1 S4 99.34(16) . 2_565
S1 Li1 S4 100.31(17) . 2_565
S5 Li1 S4 86.46(15) 2 2_565
S1 Li2 S2 124.86(18) 2_564 4_454
S1 Li2 S3 113.08(18) 2_564 4_454
S2 Li2 S3 110.78(16) 4_454 4_454
S1 Li2 S6 111.89(17) 2_564 .
S2 Li2 S6 102.67(16) 4_454 .
S3 Li2 S6 86.17(14) 4_454 .
S1 In1 S2 118.791(18) . 4_454
S1 In1 S5 110.951(18) . .
S2 In1 S5 115.920(18) 4_454 .
S1 In1 S3 108.867(18) . 3_445
S2 In1 S3 104.375(18) 4_454 3_445
S5 In1 S3 94.538(18) . 3_445
S1 In2 S6 115.789(19) 4_554 .
S1 In2 S2 113.257(18) 4_554 2_564
S6 In2 S2 111.626(19) . 2_564
S1 In2 S4 107.899(19) 4_554 2_564
S6 In2 S4 94.685(17) . 2_564
S2 In2 S4 112.076(18) 2_564 2_564
S4 Si S3 115.16(3) . .
S4 Si S6 108.57(3) . .
S3 Si S6 110.12(3) . .
S4 Si S5 110.44(3) . .
S3 Si S5 104.60(3) . .
S6 Si S5 107.68(3) . .
In1 S1 In2 97.775(18) . 4_455
In1 S1 Li2 118.94(11) . 2_565
In2 S1 Li2 113.99(11) 4_455 2_565
In1 S1 Li1 109.49(13) . .
In2 S1 Li1 117.34(10) 4_455 .
Li2 S1 Li1 100.28(17) 2_565 .
In1 S2 In2 99.446(19) 4 2_565
In1 S2 Li1 103.19(12) 4 .
In2 S2 Li1 102.03(11) 2_565 .
In1 S2 Li2 116.36(12) 4 4
In2 S2 Li2 100.19(10) 2_565 4
Li1 S2 Li2 130.12(17) . 4
Si S3 In1 104.52(2) . 3
Si S3 Li2 98.18(11) . 4
In1 S3 Li2 116.30(10) 3 4
Si S4 In2 102.71(2) . 2_565
Si S4 Li1 109.80(9) . 2_564
In2 S4 Li1 111.61(10) 2_565 2_564
Si S5 In1 101.74(2) . .
Si S5 Li1 95.26(13) . 2_554
In1 S5 Li1 105.16(10) . 2_554
Si S6 In2 100.09(2) . .
Si S6 Li2 106.69(11) . .
In2 S6 Li2 110.79(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li1 S2 2.493(4) .
Li1 S1 2.510(4) .
Li1 S5 2.513(4) 2
Li1 S4 2.716(6) 2_565
Li2 S1 2.494(4) 2_564
Li2 S2 2.508(5) 4_454
Li2 S3 2.518(5) 4_454
Li2 S6 2.566(5) .
In1 S1 2.4564(5) .
In1 S2 2.4630(6) 4_454
In1 S5 2.4750(5) .
In1 S3 2.5032(5) 3_445
In2 S1 2.4685(5) 4_554
In2 S6 2.4708(5) .
In2 S2 2.4733(5) 2_564
In2 S4 2.4918(6) 2_564
Si S4 2.1040(7) .
Si S3 2.1072(7) .
Si S6 2.1166(7) .
Si S5 2.1199(7) .
S1 In2 2.4686(5) 4_455
S1 Li2 2.494(4) 2_565
S2 In1 2.4630(5) 4
S2 In2 2.4733(5) 2_565
S2 Li2 2.508(5) 4
S3 In1 2.5032(5) 3
S3 Li2 2.518(5) 4
S4 In2 2.4918(6) 2_565
S4 Li1 2.716(6) 2_564
S5 Li1 2.513(4) 2_554
