#------------------------------------------------------------------------------
#$Date: 2016-02-20 01:53:41 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/40/2104020.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_2104020
loop_
_publ_author_name
'Zavalij, Peter Y.'
'Yang, Shoufeng'
'Whittingham, M. Stanley'
_publ_section_title
;
 Structures of potassium, sodium and lithium bis(oxalato)borate salts
 from powder diffraction data
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              753
_journal_page_last               759
_journal_paper_doi               10.1107/S0108768103022602
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C4 B Na O8'
_chemical_formula_structural     'Na B (C2 O4)2'
_chemical_formula_sum            'C4 B Na O8'
_chemical_formula_weight         209.85
_chemical_name_common            'Sodium bis(oxalato)borate'
_chemical_name_systematic        'Sodium bis(oxalato)borate'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.12756(8)
_cell_length_b                   10.3399(2)
_cell_length_c                   7.82108(10)
_cell_measurement_temperature    295
_cell_volume                     657.269(17)
_computing_data_collection       'DMSNT (1999)'
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material  'EXPGUI (Toby, 2001)'
_computing_structure_refinement  'GSAS (Larson & Von Dreele, 2000)'
_computing_structure_solution    ' Initial model taken from KBOB'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Scintag XDS2000 powder diffractometer'
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            138
_diffrn_reflns_theta_max         40.5
_diffrn_reflns_theta_min         5
_exptl_absorpt_coefficient_mu    ???
_exptl_absorpt_correction_T_max  0.95690
_exptl_absorpt_correction_T_min  0.68370
_exptl_absorpt_process_details
; GSAS Absorption/surface roughness correction: function number 3 -
  Surface roughness abs. correction (Suortti)
  Terms =     0.55743        0.23535
;
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             416
_refine_ls_goodness_of_fit_all   3.26
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     48
_refine_ls_number_restraints     8
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.01
_refine_ls_structure_factor_coef Y~obs~
_refine_ls_weighting_details     w=1/Yobs(i)
_reflns_number_total             138
_cod_data_source_file            ta5002.cif
_cod_data_source_block           NABOB
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (19
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_angle_publ_flag'
value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (37
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (19
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'N' changed to 'n'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (37
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (11 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        657.27(2)
_cod_database_code               2104020
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,+z
3 +x,-y,+z+1/2
4 -x,-y,+z+1/2
-1 -x,-y,-z
-2 +x,-y,-z
-3 -x,+y,-z-1/2
-4 +x,+y,-z-1/2
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,+z
103 +x+1/2,-y+1/2,+z+1/2
104 -x+1/2,-y+1/2,+z+1/2
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,-z
-103 -x+1/2,+y+1/2,-z-1/2
-104 +x+1/2,+y+1/2,-z-1/2
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
Na 0.0 0.9318(3) 0.75 0.0461(9) Uiso 1.0 NA
B1 0.0 0.4273(6) 0.75 0.025(3) Uiso 1.0 B
C1 0.0 0.2220(3) 0.6516(3) 0.0202(16) Uiso 1.0 C
O1 0.0 0.1269(2) 0.5642(3) 0.0272(11) Uiso 1.0 O
O2 0.0 0.3440(2) 0.5993(3) 0.0204(10) Uiso 1.0 O
C2 0.0949(3) 0.6388(3) 0.75 0.0259(18) Uiso 1.0 C
O3 0.1440(3) 0.5173(2) 0.75 0.0247(11) Uiso 1.0 O
O4 0.1756(3) 0.7345(2) 0.75 0.0291(10) Uiso 1.0 O
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
NA 0.129 0.124 International_Tables_Vol_C
B 0.008 0.004 International_Tables_Vol_C
C 0.017 0.009 International_Tables_Vol_C
O 0.047 0.032 International_Tables_Vol_C
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
CuK\a~1~ 1.540562
CuK\a~2~ 1.544390
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
O1 Na O1 1_565 3_565 139.63(12) n
O1 Na O1 1_565 -1_566 68.11(9) n
O1 Na O1 1_565 -3_567 71.52(14) y
O1 Na O3 1_565 101_455 76.28(6) n
O1 Na O3 1_565 102_555 76.28(6) n
O1 Na O4 1_565 1_555 131.68(5) n
O1 Na O4 1_565 2_555 131.68(5) n
O1 Na O1 3_565 -1_566 152.26(16) n
O1 Na O1 3_565 -3_567 68.11(9) n
O1 Na O3 3_565 101_455 94.017(19) n
O1 Na O3 3_565 102_555 94.017(19) n
O1 Na O4 3_565 1_555 78.67(7) n
O1 Na O4 3_565 2_555 78.67(7) n
O1 Na O1 -1_566 -3_567 139.63(12) n
O1 Na O3 -1_566 101_455 94.017(19) n
O1 Na O3 -1_566 102_555 94.017(19) n
O1 Na O4 -1_566 1_555 78.67(7) n
O1 Na O4 -1_566 2_555 78.67(7) n
O1 Na O3 -3_567 101_455 76.28(6) n
O1 Na O3 -3_567 102_555 76.28(6) n
O1 Na O4 -3_567 1_555 131.68(5) n
O1 Na O4 -3_567 2_555 131.68(5) n
O3 Na O3 101_455 102_555 146.02(13) n
O3 Na O4 101_455 1_555 141.96(11) n
O3 Na O4 101_455 2_555 72.02(7) n
O3 Na O4 102_555 1_555 72.02(7) n
O3 Na O4 102_555 2_555 141.96(11) n
O4 Na O4 1_555 2_555 69.94(13) y
O2 B1 O2 1_555 -3_557 107.7(4) y
O2 B1 O3 1_555 1_555 111.54(7) y
O2 B1 O3 1_555 2_555 111.54(7) n
O2 B1 O3 -3_557 1_555 111.54(7) n
O2 B1 O3 -3_557 2_555 111.54(7) n
O3 B1 O3 1_555 2_555 103.0(4) y
C1 C1 O1 -3_557 1_555 124.80(18) y
C1 C1 O2 -3_557 1_555 108.00(16) y
O1 C1 O2 1_555 1_555 127.2(3) y
Na O1 Na 1_545 3_564 111.89(9) n
Na O1 C1 1_545 1_555 109.4(2) n
Na O1 C1 3_564 1_555 138.7(2) n
B1 O2 C1 1_555 1_555 108.2(3) n
C2 C2 O3 2_555 1_555 107.63(14) y
C2 C2 O4 2_555 1_555 123.56(17) y
O3 C2 O4 1_555 1_555 128.8(3) y
Na O3 B1 101_545 1_555 124.5(2) n
Na O3 C2 101_545 1_555 124.62(17) n
B1 O3 C2 1_555 1_555 110.9(3) n
Na O4 C2 1_555 1_555 111.5(2) n
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
Na Na 3_574 4.1572(19) y
Na Na 3_575 4.1572(19) n
Na O1 1_565 2.486(3) y
Na O1 3_565 2.532(3) y
Na O1 -1_566 2.532(3) y
Na O1 -3_567 2.486(3) y
Na O3 101_455 3.025(2) y
Na O3 102_555 3.025(2) y
Na O4 1_555 2.490(3) y
Na O4 2_555 2.490(3) y
B1 O2 1_555 1.460(4) y
B1 O2 -3_557 1.460(4) y
B1 O3 1_555 1.495(4) y
B1 O3 2_555 1.495(4) y
C1 C1 -3_557 1.539(5) y
C1 O1 1_555 1.198(4) y
C1 O2 1_555 1.326(4) y
C2 C2 2_555 1.542(5) y
C2 O3 1_555 1.319(4) y
C2 O4 1_555 1.187(4) y
