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_7036958
_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            'Ba Ge S3'
_chemical_formula_weight         306.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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
_cell_angle_beta                 115.72(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.372(6)
_cell_length_b                   5.7611(17)
_cell_length_c                   13.420(4)
_cell_measurement_reflns_used    1492
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.89
_cell_measurement_theta_min      2.94
_cell_volume                     1070.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
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_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0585
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       -6
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
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_diffrn_reflns_theta_max         24.963
_diffrn_reflns_theta_min         1.470
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    13.917
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.798
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.161
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_exptl_crystal_size_min          0.067
_refine_diff_density_max         1.053
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.265
_refine_ls_extinction_coef       0.00151(7)
_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   1.008
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0162P)^2^+1.5817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0606
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1280
_reflns_number_total             1832
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03215f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7036957--7036960.cif.'
_cod_database_code               7036958
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              99656