BaNaBO~3~
Tu, J.-M.; Keszler, D. A.; Acta Crystallographica Section C 51 (1995) 1962–1964; doi:10.1107/S010827019400750X

data_2003991
_publ_section_title
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 BaNaBO~3~
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1962
_journal_page_last               1964
_journal_paper_doi               10.1107/S010827019400750X
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'grown from melt composition of BaNaBO~3~'
_chemical_formula_moiety         'Ba Na B O3'
_chemical_formula_sum            'B Ba Na O3'
_chemical_formula_weight         219.13
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 98.85(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.561(2)
_cell_length_b                   5.557(2)
_cell_length_c                   6.179(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      36
_cell_measurement_theta_min      27.5
_cell_volume                     324.38(17)
_diffrn_measurement_device       'Rigaku AFC6R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.086
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            564
_diffrn_reflns_theta_max         30.0
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.17
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   'empirical DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.487
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.07(3)
_exptl_crystal_size_mid          0.06(4)
_exptl_crystal_size_min          0.04(2)
_refine_diff_density_max         0.58
_refine_diff_density_min         0.55
_refine_ls_extinction_coef       0.37(1)E-6
_refine_ls_extinction_method     TEXSAN
_refine_ls_goodness_of_fit_obs   1.39
_refine_ls_number_parameters     36
_refine_ls_number_reflns         461
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          461
_reflns_number_total             522
_reflns_observed_criterion       F~o~^2^>=3\s(F~o~^2^)
_cod_data_source_file            br1082.cif
_cod_data_source_block           br1082a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        324.4(3)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'Ba Na B O3'
_cod_database_code               2003991