Synthesis and <i>ab initio</i> X-ray powder diffraction structure of the new alkali and alkali earth metal borate NaCa(BO~3~)
Wu, L.; X.-L. Chen; Li, X.-Z.; Dai, L.; Xu, Y.-P.; Zhao, M.; Acta Crystallographica Section C 61 (2005) i32–i34; doi:10.1107/S010827010401964X

data_2014706
_publ_section_title
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 Synthesis and <i>ab initio</i> X-ray powder diffraction structure of
 the new alkali and alkali earth metal borate NaCa(BO~3~)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i32
_journal_page_last               i34
_journal_paper_doi               10.1107/S010827010401964X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Na Ca (B O3)'
_chemical_formula_moiety         'B4 Ca4 Na4 O12'
_chemical_formula_structural     'Ca Na (B O3)'
_chemical_formula_sum            'B4 Ca4 Na4 O12'
_chemical_formula_weight         487.52
_chemical_melting_point          945.0
_chemical_name_systematic
;
sodium calcium orthoborate
;
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.0933(2)
_cell_length_b                   10.21000(10)
_cell_length_c                   3.49811(4)
_cell_measurement_temperature    295
_cell_volume                     574.784(11)
_computing_cell_refinement       'HIGHSCORE (Philips, 2002)'
_computing_data_collection       'R~int~2400 (Rigaku, 1993)'
_computing_data_reduction        HIGHSCORE
_computing_molecular_graphics    'BALLS&STICKS (Kang & Ozawa, 2003)'
_computing_publication_material  'Please provide missing information'
_computing_structure_refinement  'FULLPROF (Rodriguez-Carvajal, 2003)'
_computing_structure_solution    'SHEXLS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Rigaku R~int~ 2400'
_diffrn_radiation_monochromator  none
_exptl_crystal_density_diffrn    2.817
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             480
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.06
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     51
_refine_ls_shift/su_max          0.01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/Y~i~'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            iz1043.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/Y~i~' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/Y~i~'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        574.78(2)
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               2014706