#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/47/2014706.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2014706
loop_
_publ_author_name
'Wu, L.'
'X.-L. Chen'
'Li, X.-Z.'
'Dai, L.'
'Xu, Y.-P.'
'Zhao, M.'
_publ_section_title
;
 Synthesis and ab initio X-ray powder diffraction structure of
 the new alkali and alkali earth metal borate NaCa(BO₃)
;
_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       'Rint2400 (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 Rint 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/Yi'
_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
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x+1/2,-y,-z
3 -x,y+1/2,-z
4 -x+1/2,-y+1/2,z
5 -x,-y,-z
6 -x+1/2,y,z
7 x,-y+1/2,z
8 x+1/2,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
M1 0.59900(10) 0.4662(2) 0.2387(6) 0.02(4) Uiso 0.800(10) Ca
M1 0.59900(10) 0.4662(2) 0.2387(6) 0.02(4) Uiso 0.200(10) Na
M2 0.75 0.25 0.5348(9) 0.020(10) Uiso 0.800(10) Ca
M2 0.75 0.25 0.5348(9) 0.020(10) Uiso 0.200(10) Na
Na3 0.75 0.75 0.3717(17) 0.03(2) Uiso 1 Na
Na4 0.4169(2) 0.25 0.2078(12) 0.030(10) Uiso 1 Na
O1 0.75 0.4093(7) 0.033(2) 0.040(10) Uiso 1 O
O2 0.6764(4) 0.5867(4) -0.2489(15) 0.040(10) Uiso 1 O
O3 0.4989(3) 0.6335(6) 0.2339(16) 0.050(10) Uiso 1 O
O4 0.6113(4) 0.25 0.4748(18) 0.050(10) Uiso 1 O
B1 0.75 0.5363(13) -0.172(3) 0.05(2) Uiso 1 B
B2 0.4684(8) 0.75 0.320(3) 0.05(2) Uiso 1 B
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
CuK\a~1~ 1.54056
CuK\a~2~ 1.54439
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 B1 O2 . 6_655 127.79(8) yes
O2 B1 O1 . . 116.09(8) yes
O2 B1 O1 6_655 . 116.09(8) yes
O3 B2 O3 7_565 . 128.32(7) yes
O3 B2 O4 7_565 3_656 115.82(9) yes
O3 B2 O4 . 3_656 115.82(9) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
M1 O3 . 2.348(5) yes
M1 O4 . 2.365(3) yes
M1 O2 . 2.445(5) yes
M1 O3 5_665 2.501(6) yes
M1 O2 1_556 2.506(5) yes
M1 O1 . 2.599(3) yes
M1 O3 5_666 2.631(6) yes
M1 B2 3_646 2.903(8) yes
M1 B1 . 2.913(7) yes
M1 B2 3_645 3.142(8) yes
M2 O4 . 2.241(7) yes
M2 O4 4_655 2.241(7) yes
M2 O1 1_556 2.385(8) yes
M2 O1 4_656 2.385(8) yes
M2 O1 4_655 2.392(8) yes
M2 O1 . 2.392(8) yes
M2 B1 1_556 3.098(12) yes
M2 B1 4_656 3.098(12) yes
Na3 O2 4_666 2.437(6) yes
Na3 O2 7_566 2.437(6) yes
Na3 O2 1_556 2.437(6) yes
Na3 O2 6_656 2.437(6) yes
Na3 O2 . 2.982(6) yes
Na3 O2 7_565 2.982(6) yes
Na3 O2 4_665 2.982(6) yes
Na3 O2 6_655 2.982(6) yes
Na3 B1 4_666 2.702(13) yes
Na3 B1 1_556 2.702(13) yes
Na3 B1 . 2.895(13) yes
Na3 B1 4_665 2.895(13) yes
Na4 O2 3_645 2.248(5) yes
Na4 O2 5_665 2.248(5) yes
Na4 O3 3_645 2.374(6) yes
Na4 O3 5_665 2.374(6) yes
Na4 O3 5_666 2.657(7) yes
Na4 O3 3_646 2.657(7) yes
Na4 B2 3_646 2.476(12) yes
Na4 B2 3_645 2.611(12) yes
B1 O1 . 1.483(15) yes
B1 O2 . 1.319(8) yes
B1 O2 6_655 1.319(8) yes
B2 O3 . 1.321(7) yes
B2 O3 7_565 1.321(7) yes
B2 O4 3_656 1.470(14) yes
