New Salt-Inclusion Borate, Li3Ca9(BO3)7.2[LiF]: A Promising UV NLO Material with the Coplanar and High Density BO3 Triangles
Hongwei Yu; Hongping Wu; Shilie Pan; Ying Wang; Zhihua Yang; Xin Su; Inorganic Chemistry 52 (2013) 5359–5365; doi:10.1021/ic4002779

data_4334712
_publ_section_title
;
 New Salt-Inclusion Borate, Li3Ca9(BO3)7.2[LiF]: A Promising UV NLO
 Material with the Coplanar and High Density BO3 Triangles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5359
_journal_page_last               5365
_journal_paper_doi               10.1021/ic4002779
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'B7 Ca9 F2 Li5 O21'
_chemical_formula_weight         845.09
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                60.098(11)
_cell_angle_beta                 88.407(12)
_cell_angle_gamma                88.420(13)
_cell_formula_units_Z            1
_cell_length_a                   3.5631(6)
_cell_length_b                   12.872(3)
_cell_length_c                   12.876(2)
_cell_measurement_temperature    296(2)
_cell_volume                     511.67(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8575
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    2.434
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6619
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    2.743
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.44(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4174
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0338
_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^)+(0.0290P)^2^+0.1241P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                3797
_reflns_number_total             4174
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4002779_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        511.69(16)
_cod_original_sg_symbol_H-M      'P 1 '
_cod_database_code               4334712