Crystal Growth, Structure, and Properties of a Non-Centrosymmetric Fluoride Borate, Ba3Sr4(BO3)3F5
Zhang, Guochun; Liu, Zuoliang; Zhang, Jianxiu; Fan, Feidi; Liu, Youchen; Fu, Peizhen; Crystal Growth & Design 9 (2009) 3137–; doi:10.1021/cg801124z

data_4509252
_publ_section_title
;
 Crystal Growth, Structure, and Properties of a Non-Centrosymmetric
 Fluoride Borate, Ba3Sr4(BO3)3F5
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3137
_journal_paper_doi               10.1021/cg801124z
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'B3 Ba3 F5 O9 Sr4'
_chemical_formula_weight         1033.93
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   10.8953(16)
_cell_length_b                   10.8953(16)
_cell_length_c                   6.9381(15)
_cell_measurement_temperature    293(2)
_cell_volume                     713.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            690
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    23.083
_exptl_crystal_density_diffrn    4.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_refine_diff_density_max         1.561
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.343
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_coef       0.0141(3)
_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   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         635
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.160
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0858P)^2^+12.5533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                613
_reflns_number_total             635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801124zsup1.cif
_cod_data_source_block           zgc2
_cod_database_code               4509252