An investigation of new infrared nonlinear optical material: BaCdSnSe4, and three new related centrosymmetric compounds: Ba2SnSe4, Mg2GeSe4, and Ba2Ge2S6.
Wu, Kui; Su, Xin; Yang, Zhihua; Pan, Shilie; Dalton transactions (Cambridge, England : 2003) 44 (2015) 19856–19864; doi:10.1039/c5dt03215f

data_7036959
_publ_section_title
;
 An investigation of new infrared nonlinear optical material: BaCdSnSe4,
 and three new related centrosymmetric compounds: Ba2SnSe4, Mg2GeSe4, and
 Ba2Ge2S6.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19856
_journal_page_last               19864
_journal_paper_doi               10.1039/c5dt03215f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'Ge Mg2 Se4'
_chemical_formula_weight         437.05
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-13 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   6.366(12)
_cell_measurement_reflns_used    610
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_cell_measurement_theta_min      3.02
_cell_volume                     675(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
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_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_laue_measured_fraction_full 0.989
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_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
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_diffrn_reflns_theta_min         3.018
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    26.174
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.086
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_refine_diff_density_max         1.247
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.218
_refine_ls_extinction_coef       0.00181(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0094P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0556
_reflns_Friedel_coverage         0.000
_reflns_number_gt                443
_reflns_number_total             633
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7036957--7036960.cif.'
_cod_database_code               7036959
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              56229