Structures of potassium, sodium and lithium bis(oxalato)borate salts from powder diffraction data
Zavalij, Peter Y.; Yang, Shoufeng; Whittingham, M. Stanley; Acta Crystallographica Section B 59 (2003) 753–759; doi:10.1107/S0108768103022602

data_2104019
_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 K O8'
_chemical_formula_structural     'K B (C2 O4)2'
_chemical_formula_sum            'C4 B K O8'
_chemical_formula_weight         225.96
_chemical_name_common            'Potasium bis(oxalato)borate'
_chemical_name_systematic        'Potasium 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                   8.26990(11)
_cell_length_b                   11.0102(3)
_cell_length_c                   8.16917(11)
_cell_measurement_temperature    295
_cell_volume                     743.83(2)
_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
' WinCSD (Akselrud et al, 1993), SHELXS (Sheldrick, 1990)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Scintag XDS2000 powder diffractometer'
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_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.
_diffrn_reflns_theta_min         5
_exptl_absorpt_coefficient_mu    6.58
_exptl_absorpt_correction_T_max  0.96720
_exptl_absorpt_correction_T_min  0.69226
_exptl_absorpt_process_details
; GSAS Absorption/surface roughness correction function number 3 -
  Surface roughness abs. correction (Suortti):
  Terms =     0.48925        0.13683
;
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448
_refine_ls_goodness_of_fit_all   2.45
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    8
_refine_ls_number_parameters     59
_refine_ls_number_restraints     8
_refine_ls_shift/su_max          0.03
_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           KBOB
_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 (18
times).

'_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 (18
times).

'_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_database_code               2104019