#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:33:29 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179383 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/80/4328021.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_4328021
loop_
_publ_author_name
'Dajiang Mei'
'Wenlong Yin'
'Kai Feng'
'Zheshuai Lin'
'Lei Bai'
'Jiyong Yao'
'Yicheng Wu'
_publ_section_title
;
 LiGaGe2Se6: A New IR Nonlinear Optical Material with Low Melting Point
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1035
_journal_page_last               1040
_journal_paper_doi               10.1021/ic202202j
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Ga Ge2 Li Se6'
_chemical_formula_weight         695.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   none
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.501(3)
_cell_length_b                   23.683(5)
_cell_length_c                   7.1196(14)
_cell_measurement_temperature    93(2)
_cell_volume                     2107.8(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC10 diffractometer'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5996
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    28.855
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2177
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    4.384
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.1900
_exptl_crystal_size_mid          0.1330
_exptl_crystal_size_min          0.0370
_refine_diff_density_max         1.520
_refine_diff_density_min         -1.721
_refine_diff_density_rms         0.313
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(7)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1676
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000
_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          0.0673
_refine_ls_wR_factor_ref         0.0689
_reflns_number_gt                1490
_reflns_number_total             1676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202202j_si_001.cif
_cod_data_source_block           finalt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2107.7(7)
_cod_database_code               4328021
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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
_atom_site_refinement_flags
Li Li 0.084(3) 0.2041(14) 0.475(6) 0.047(11) Uani 0.50 1 d P
Ge Ge -0.12493(6) 0.13788(3) 0.77342(12) 0.01074(16) Uani 1 1 d .
Ga Ga 0.2500 0.2500 1.00125(17) 0.0096(2) Uani 1 2 d S
Se1 Se 0.20318(6) 0.17381(3) 0.79983(11) 0.01451(17) Uani 1 1 d .
Se2 Se -0.30745(6) 0.11988(3) 0.83364(11) 0.01283(16) Uani 1 1 d .
Se3 Se 0.15958(6) 0.01887(3) 0.92416(13) 0.01774(19) 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
Li 0.06(2) 0.040(19) 0.04(3) 0.021(18) 0.04(2) 0.039(17)
Ge 0.0116(3) 0.0126(3) 0.0080(4) 0.0014(3) -0.0018(3) 0.0005(3)
Ga 0.0124(5) 0.0097(5) 0.0068(6) 0.000 0.000 -0.0004(4)
Se1 0.0195(4) 0.0171(4) 0.0070(4) -0.0035(3) 0.0024(3) -0.0016(3)
Se2 0.0112(3) 0.0212(4) 0.0061(4) -0.0007(3) -0.0003(3) -0.0009(3)
Se3 0.0173(4) 0.0127(4) 0.0232(5) -0.0066(3) -0.0086(3) 0.0027(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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'
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
Se2 Li Se3 96.6(12) 9_554 4_554
Se2 Li Se3 144.1(15) 9_554 11_454
Se3 Li Se3 108.5(11) 4_554 11_454
Se2 Li Se1 81.2(9) 9_554 .
Se3 Li Se1 142.2(16) 4_554 .
Se3 Li Se1 93.2(12) 11_454 .
Se3 Ge Se2 113.60(4) 11_454 .
Se3 Ge Se1 107.49(4) 11_454 11_454
Se2 Ge Se1 114.12(4) . 11_454
Se3 Ge Se2 106.65(4) 11_454 3
Se2 Ge Se2 99.25(4) . 3
Se1 Ge Se2 115.54(4) 11_454 3
Se1 Ga Se1 105.82(6) . 14
Se1 Ga Se3 112.01(3) . 3
Se1 Ga Se3 104.33(3) 14 3
Se1 Ga Se3 104.33(3) . 4
Se1 Ga Se3 112.01(3) 14 4
Se3 Ga Se3 117.89(7) 3 4
Ge Se1 Ga 99.44(4) 3 .
Ge Se1 Li 119.0(7) 3 .
Ga Se1 Li 115.4(7) . .
Ge Se2 Ge 100.87(4) . 11_454
Ge Se2 Li 115.8(9) . 9_455
Ge Se2 Li 103.4(9) 11_454 9_455
Ge Se3 Ga 100.20(3) 3 11_454
Ge Se3 Li 107.9(9) 3 8_545
Ga Se3 Li 109.7(7) 11_454 8_545
Ge Se3 Li 94.8(7) 3 3
Ga Se3 Li 116.8(9) 11_454 3
Li Se3 Li 123.0(6) 8_545 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Li Se2 2.61(3) 9_554
Li Se3 2.64(4) 4_554
Li Se3 2.68(3) 11_454
Li Se1 2.84(4) .
Ge Se3 2.3585(11) 11_454
Ge Se2 2.3605(11) .
Ge Se1 2.3710(12) 11_454
Ge Se2 2.3713(12) 3
Ga Se1 2.3780(11) .
Ga Se1 2.3780(11) 14
Ga Se3 2.3863(11) 3
Ga Se3 2.3863(11) 4
Se1 Ge 2.3710(12) 3
Se2 Ge 2.3713(12) 11_454
Se2 Li 2.61(3) 9_455
Se3 Ge 2.3585(11) 3
Se3 Ga 2.3863(11) 11_454
Se3 Li 2.64(4) 8_545
Se3 Li 2.68(3) 3
