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_4329225
_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 Se6 Si'
_chemical_formula_weight         745.37
_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                 109.704(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6210(4)
_cell_length_b                   7.3788(3)
_cell_length_c                   12.5800(4)
_cell_measurement_reflns_used    5310
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      3.25
_cell_volume                     1102.95(7)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7077
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    24.021
_exptl_absorpt_correction_T_max  0.26
_exptl_absorpt_correction_T_min  0.10
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            oringe
_exptl_crystal_density_diffrn    4.489
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.179
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.032(10)
_refine_ls_extinction_coef       0.00103(7)
_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   0.787
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2558
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.787
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0534
_reflns_number_gt                2505
_reflns_number_total             2558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300373z_si_001_3.cif
_cod_data_source_block           Li2In2SiSe6
_cod_database_code               4329225