Growth and characterization of acentric BaHf(BO3)2 and BaZr(BO3)2
Mączka, Mirosław; Szymborska-Małek, Katarzyna; Gągor, Anna; Majchrowski, Andrzej; Journal of Solid State Chemistry 225 (2015) 330–334; doi:10.1016/j.jssc.2015.01.008

data_1562044
_publ_section_title
;
 Growth and characterization of acentric BaHf(BO3)2 and BaZr(BO3)2
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              330
_journal_page_last               334
_journal_paper_doi               10.1016/j.jssc.2015.01.008
_journal_volume                  225
_journal_year                    2015
_chemical_formula_sum            'B2 Ba Hf O6'
_chemical_formula_weight         433.45
_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           trigonal
_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            6
_cell_length_a                   5.1540(4)
_cell_length_b                   5.1540(4)
_cell_length_c                   33.901(3)
_cell_measurement_temperature    295(2)
_cell_volume                     779.89(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            2947
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    27.434
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.42 (release 29-05-2009 CrysAlis171 .NET)
(compiled May 29 2009,17:40:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    5.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.550(14)
_refine_ls_extinction_coef       0.000322(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   0.869
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         450
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.858
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0101
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0073P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0169
_refine_ls_wR_factor_ref         0.0178
_reflns_number_gt                329
_reflns_number_total             450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-225-330.cif
_cod_data_source_block           r3c
_cod_original_cell_volume        779.88(11)
_cod_original_sg_symbol_H-M      R3c
_cod_database_code               1562044