Characterization of New Infrared Nonlinear Optical Material with High Laser Damage Threshold, Li2Ga2GeS6
Kim, Youngsik; Seo, In-seok; Martin, Steve W.; Baek, Jaewook; Shiv Halasyamani, P.; Arumugam, Nachiappan; Steinfink, Hugo; Chemistry of Materials 20 (2008) 6048–; doi:10.1021/cm8007304

data_4001224
_publ_section_title
;
 Characterization of New Infrared Nonlinear Optical Material with High
 Laser Damage Threshold, Li2Ga2GeS6
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6048
_journal_paper_doi               10.1021/cm8007304
_journal_volume                  20
_journal_year                    2008
_chemical_formula_sum            'Ga2 Ge Li S6'
_chemical_formula_weight         411.33
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_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                   11.943(5)
_cell_length_b                   22.590(8)
_cell_length_c                   6.805(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1835.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            951
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    10.360
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.976
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_refine_diff_density_max         1.278
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.231
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         951
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0459
_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/[\s^2^(Fo^2^)+(0.0596P)^2^+46.4134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                951
_reflns_number_total             951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm8007304_si_001.cif
_cod_data_source_block           mar04
_cod_original_cell_volume        1835.9(12)
_cod_database_code               4001224