Crystal structure, growth and characterization of LiPbB9O15: A new congruent melting nonlinear optical crystal
Xia, M.J.; Li, R.K.; Journal of Solid State Chemistry 201 (2013) 288–292; doi:10.1016/j.jssc.2013.03.001

data_1562697
_publ_section_title
;
 Crystal structure, growth and characterization of LiPbB9O15: A new
 congruent melting nonlinear optical crystal
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              288
_journal_page_last               292
_journal_paper_doi               10.1016/j.jssc.2013.03.001
_journal_volume                  201
_journal_year                    2013
_chemical_formula_sum            'B9 Li O15 Pb'
_chemical_formula_weight         551.42
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'R 3 c :H'
_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                120.00
_cell_formula_units_Z            24
_cell_length_a                   21.649(11)
_cell_length_b                   21.649(11)
_cell_length_c                   17.193(11)
_cell_measurement_temperature    571(2)
_cell_volume                     6978(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0859
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24378
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    14.600
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    3.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6000
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.688
_refine_diff_density_min         -2.059
_refine_diff_density_rms         0.191
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3556
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0199P)^2^+47.5086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                3220
_reflns_number_total             3556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-201-288.cif
_cod_data_source_block           lipb3
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               1562697