BaBi(SeO3)2Cl: a new polar material showing high second-harmonic generation efficiency enhanced by constructive alignment of chloride ions
Lei Geng; Qiang Li; Chang-Yu Meng; Kai Dai; Hong-Yan Lu; Chen-Sheng Lin; Wen-Dan Cheng; Journal of Materials Chemistry C 3 (2015) 12290–12296; doi:10.1039/C5TC02925B

data_7234515
_publ_section_title
;
 BaBi(SeO3)2Cl: a new polar material showing high second-harmonic
 generation efficiency enhanced by constructive alignment of chloride ions
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              12290
_journal_page_last               12296
_journal_paper_doi               10.1039/C5TC02925B
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'Ba Bi Cl O6 Se2'
_chemical_formula_weight         635.69
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.2804(2)
_cell_length_b                   20.0535(9)
_cell_length_c                   6.9070(3)
_cell_measurement_reflns_used    369
_cell_measurement_temperature    25(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.58
_cell_volume                     731.39(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      25(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4097
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         3.582
_exptl_absorpt_coefficient_mu    39.674
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.773
_exptl_crystal_description       plate
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.0465
_exptl_transmission_factor_min   0.0296
_refine_diff_density_max         1.666
_refine_diff_density_min         -1.771
_refine_diff_density_rms         0.273
_refine_ls_abs_structure_details
;
 Flack x determined using 349 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.076(10)
_refine_ls_extinction_coef       0.0026(3)
_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   0.993
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         869
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0211
_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^)+(0.0529P)^2^+0.3290P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0662
_reflns_Friedel_coverage         0.714
_reflns_Friedel_fraction_full    0.867
_reflns_Friedel_fraction_max     0.842
_reflns_number_gt                858
_reflns_number_total             869
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2015-3-12290.cif
_cod_data_source_block           a
_cod_database_code               7234515
_shelx_estimated_absorpt_t_min   0.030
_shelx_estimated_absorpt_t_max   0.047
_shelx_res_checksum              1358
_shelx_hkl_checksum              97225