Pb3B6O11F2: the first non-centrosymmetric lead borate fluoride with a large second harmonic generation response
Hongyi Li; Hongping Wu; Xin Su; Hongwei Yu; Shilie Pan; Zhihua Yang; Yi Lu; Jian Han; Kenneth R. Poeppelmeier; Journal of Materials Chemistry C 2 (2014) 1704–1710; doi:10.1039/C3TC32002B

data_7233642
_publ_section_title
;
 Pb3B6O11F2: the first non-centrosymmetric lead borate fluoride with a
 large second harmonic generation response
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1704
_journal_page_last               1710
_journal_paper_doi               10.1039/C3TC32002B
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'B6 F2 O11 Pb3'
_chemical_formula_weight         900.43
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.4274(13)
_cell_length_b                   8.3282(17)
_cell_length_c                   9.4891(19)
_cell_measurement_temperature    293(2)
_cell_volume                     498.28(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0655
_diffrn_reflns_av_sigmaI/netI    0.1015
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2032
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    50.655
_exptl_crystal_density_diffrn    6.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             764
_refine_diff_density_max         2.503
_refine_diff_density_min         -2.135
_refine_diff_density_rms         0.534
_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       0.0282(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   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         915
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          2.347
_refine_ls_shift/su_mean         0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                900
_reflns_number_total             915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2014-2-1704.cif
_cod_data_source_block           whp
_cod_original_cell_volume        498.28(17)
_cod_database_code               7233642