Ba6Sn6Se13: a new mixed valence selenostannate with NLO property.
Feng, Kai; Jiang, Xingxing; Kang, Lei; Yin, Wenlong; Hao, Wenyu; Lin, Zheshuai; Yao, Jiyong; Wu, Yicheng; Chen, Chuangtian; Dalton transactions (Cambridge, England : 2003) 42 (2013) 13635–13641; doi:10.1039/c3dt51317c

data_7023416
_publ_section_title
;
 Ba6Sn6Se13: a new mixed valence selenostannate with NLO property.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13635
_journal_page_last               13641
_journal_paper_doi               10.1039/c3dt51317c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'Ba6 Se13 Sn6'
_chemical_formula_weight         2562.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   9.2998(19)
_cell_length_b                   12.384(3)
_cell_length_c                   26.896(5)
_cell_measurement_reflns_used    13019
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.5022
_cell_measurement_theta_min      2.2356
_cell_volume                     3097.6(11)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC10 diffractometer'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            31277
_diffrn_reflns_theta_full        31.49
_diffrn_reflns_theta_max         31.49
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    27.502
_exptl_absorpt_correction_T_max  0.020
_exptl_absorpt_correction_T_min  0.005
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             4312
_exptl_crystal_size_max          0.1950
_exptl_crystal_size_mid          0.1800
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         3.736
_refine_diff_density_min         -2.615
_refine_diff_density_rms         0.504
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.476(16)
_refine_ls_extinction_coef       0.00033(2)
_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   0.948
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         10275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                9338
_reflns_number_total             10275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51317c.cif
_cod_data_source_block           p212121
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3097.8(11)
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7023416