BaHgGeSe4 and SrHgGeSe4: Two New Hg-Based Infrared Nonlinear Optical Materials
Guo, Yangwu; Liang, Fei; Yin, Wenlong; Li, Zhuang; Luo, Xiaoyu; Lin, Zhe-Shuai; Yao, Jiyong; Mar, Arthur; Wu, Yicheng; Chemistry of Materials 31 (2019) 3034–; doi:10.1021/acs.chemmater.9b01023

data_4002951
_publ_section_title
;
 BaHgGeSe4 and SrHgGeSe4: Two New Hg-Based Infrared Nonlinear Optical
 Materials
;
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3034
_journal_paper_doi               10.1021/acs.chemmater.9b01023
_journal_volume                  31
_journal_year                    2019
_chemical_formula_sum            'Ge Hg Se4 Sr'
_chemical_formula_weight         676.64
_space_group_IT_number           40
_space_group_name_Hall           'A 2 -2a'
_space_group_name_H-M_alt        'A m a 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2a'
_symmetry_space_group_name_H-M   'A m a 2'
_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            4
_cell_length_a                   10.8375(7)
_cell_length_b                   10.7456(6)
_cell_length_c                   6.6377(4)
_cell_measurement_reflns_used    3188
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3200
_cell_measurement_theta_min      3.5800
_cell_volume                     773.00(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_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  0.0939
_diffrn_reflns_av_sigmaI/netI    0.0504
_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       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3291
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    49.273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'orange '
_exptl_crystal_density_diffrn    5.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.589
_refine_diff_density_min         -3.284
_refine_diff_density_rms         0.529
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(4)
_refine_ls_extinction_coef       0.0017(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   1.131
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         681
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0580P)^2^+53.4094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                666
_reflns_number_total             681
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9b01023_si_003.cif
_cod_data_source_block           a
_cod_database_code               4002951