UV Nonlinear Optical Crystal Ba2[B6O9(OH)4] Featuring Unique Chiral Layers with a New B18O42 Circle Based on BO3 and BO4 Units
Li Wang; Shilie Pan; Lixian Chang; Jianyang Hu; Hongwei Yu; Inorganic Chemistry 51 (2012) 1852–1858; doi:10.1021/ic2021337

data_4328246
_publ_section_title
;
 UV Nonlinear Optical Crystal Ba2[B6O9(OH)4] Featuring Unique Chiral
 Layers with a New B18O42 Circle Based on BO3 and BO4 Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1852
_journal_page_last               1858
_journal_paper_doi               10.1021/ic2021337
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'B6 Ba2 H4 O13'
_chemical_formula_weight         551.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.615(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.828(2)
_cell_length_b                   8.706(3)
_cell_length_c                   8.441(3)
_cell_measurement_temperature    296(2)
_cell_volume                     493.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2892
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    8.015
_exptl_absorpt_correction_T_max  0.5324
_exptl_absorpt_correction_T_min  0.2493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    3.714
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.591
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.293
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_coef       0.0134(13)
_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   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1687
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0321P)^2^+0.2379P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0709
_reflns_number_gt                1679
_reflns_number_total             1687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2021337_si_002.cif
_cod_data_source_block           1
_cod_database_code               4328246