Design of SHG materials with mid-infrared transparency based on genetic engineering for Ba2BiInA5 (A = Se, Te)
Lin, Chen-Sheng; Luo, Zhong-Zhen; Cheng, Wen-Dan; Zhang, Hao; Zhang, Wei-Long; Journal of Materials Chemistry 22 (2012) 21713–; doi:10.1039/c2jm34775j

data_7215114
_publ_section_title
;
 Design of SHG materials with mid-infrared transparency based on genetic
 engineering for Ba2BiInA5 (A = Se, Te)
;
_journal_issue                   40
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              21713
_journal_paper_doi               10.1039/c2jm34775j
_journal_volume                  22
_journal_year                    2012
_chemical_formula_sum            'Ba2 Bi In Se5'
_chemical_formula_weight         993.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 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                   4.328(4)
_cell_length_b                   19.117(16)
_cell_length_c                   13.181(10)
_cell_measurement_reflns_used    1570
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4894
_cell_measurement_theta_min      2.1307
_cell_volume                     1090.6(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  Saturn70
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.1189
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4330
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         762
_exptl_absorpt_coefficient_mu    41.915
_exptl_absorpt_correction_T_max  0.015
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.1800
_exptl_crystal_size_mid          0.1600
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         1.409
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.314
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.990(9)
_refine_ls_extinction_coef       0.000196(18)
_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   0.648
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         1407
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.648
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                1161
_reflns_number_total             1421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm34775j.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Cmc21
_cod_database_code               7215114