Cs2GeB4O9: a New Second-Order Nonlinear-Optical Crystal
Xiang Xu; Chun-Li Hu; Fang Kong; Jian-Han Zhang; Jiang-Gao Mao; Junliang Sun; Inorganic Chemistry 52 (2013) 5831–5837; doi:10.1021/ic302774h

data_4334827
_publ_section_title
;
 Cs2GeB4O9: a New Second-Order Nonlinear-Optical Crystal
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5831
_journal_page_last               5837
_journal_paper_doi               10.1021/ic302774h
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'B4 Cs2 Ge O9'
_chemical_formula_weight         525.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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            2
_cell_length_a                   6.8063(2)
_cell_length_b                   6.8063(2)
_cell_length_c                   9.9523(7)
_cell_measurement_temperature    293(2)
_cell_volume                     461.05(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'SuperNova (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2447
_diffrn_reflns_theta_full        27.33
_diffrn_reflns_theta_max         27.33
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    11.131
_exptl_absorpt_correction_T_max  0.5096
_exptl_absorpt_correction_T_min  0.2690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear Version 1.3.5. Rigaku Corp., Woodlands, TX, 1999
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.787
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.643
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.120
_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_coef       0.0023(3)
_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   1.049
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         516
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0223
_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^)+(0.0114P)^2^+3.1867P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0440
_reflns_number_gt                515
_reflns_number_total             516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302774h_si_002.cif
_cod_data_source_block           Cs2GeB4O9
_cod_database_code               4334827