Synthesis and X-ray crystal structures of two new alkaline-earth metal borates: SrBO2(OH) and Ba3B6O9(OH)6
Yu, Zhen-Tao; Shi, Zhan; Chen, Wei; Jiang, Yu-Sheng; Yuan, Hong-Ming; Chen, Jie-Sheng; Journal of the Chemical Society, Dalton Transactions  (2002) 2031–; doi:10.1039/b110468c

data_7011334
_publ_section_title
;
 Synthesis and X-ray crystal structures of two new alkaline-earth metal
 borates: SrBO2(OH) and Ba3B6O9(OH)6
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2031
_journal_paper_doi               10.1039/b110468c
_journal_year                    2002
_chemical_formula_moiety         Ba3B6O9(OH)6
_chemical_formula_sum            'B6 Ba3 H6 O15'
_chemical_formula_weight         722.93
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_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                 90.955(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9868(2)
_cell_length_b                   7.1366(2)
_cell_length_c                   11.9209(4)
_cell_measurement_temperature    293(2)
_cell_volume                     594.32(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4776
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    9.921
_exptl_absorpt_correction_T_max  0.694781
_exptl_absorpt_correction_T_min  0.438362
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    4.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.117
_refine_diff_density_min         -1.870
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1728
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+0.1138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0525
_reflns_number_gt                1575
_reflns_number_total             1728
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110468c.txt
_cod_data_source_block           Ba3B6O9(OH)6
_cod_original_sg_symbol_H-M      P2/c
_cod_original_formula_sum        'H6 B6 Ba3 O15'
_cod_database_code               7011334