Structure Change Induced by Terminal Sulfur in Noncentrosymmetric La2Ga2GeS8 and Eu2Ga2GeS7 and Nonlinear-Optical Responses in Middle Infrared
Mei-Chun Chen; Peng Li; Liu-Jiang Zhou; Long-Hua Li; Ling Chen; Inorganic Chemistry 50 (2011) 12402–12404; doi:10.1021/ic2020513

data_4327186
_publ_section_title
;
 Structure Change Induced by Terminal Sulfur in Noncentrosymmetric
 La2Ga2GeS8 and Eu2Ga2GeS7 and Nonlinear-Optical Responses in Middle
 Infrared
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12402
_journal_page_last               12404
_journal_paper_doi               10.1021/ic2020513
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Eu2 Ga2 Ge S7'
_chemical_formula_weight         740.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_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            2
_cell_length_a                   9.6376(6)
_cell_length_b                   9.6376(6)
_cell_length_c                   6.3085(7)
_cell_measurement_reflns_used    1609
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4526
_cell_measurement_theta_min      3.2291
_cell_volume                     585.95(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\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  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4512
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    18.808
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2574
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.196
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.502
_refine_diff_density_min         -1.445
_refine_diff_density_rms         0.258
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0249P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                705
_reflns_number_total             729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2020513_si_002_2.cif
_cod_data_source_block           Eu2Ga2GeS7
_cod_database_code               4327186