Synthesis, Structure, and Properties of Li2In2MQ6 (M = Si, Ge; Q = S, Se): A New Series of IR Nonlinear Optical Materials
Wenlong Yin; Kai Feng; Wenyu Hao; Jiyong Yao; Yicheng Wu; Inorganic Chemistry 51 (2012) 5839–5843; doi:10.1021/ic300373z

data_4329223
_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       '\f and \w 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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