Synthesis and characterization of the barium oxalates BaC~2~O~4~·0.5H~2~O, α-BaC~2~O~4~ and β-BaC~2~O~4~
Christensen, Axel Nørlund; Hazell, Rita Grønbæk; Madsen, Ian Charles; Acta Crystallographica Section B 58 (2002) 808–814; doi:10.1107/S0108768101020717

data_2103451
_publ_section_title
;
 Synthesis and characterization of the barium oxalates
 BaC~2~O~4~&#x00B7;0.5H~2~O, \a-BaC~2~O~4~ and \b-BaC~2~O~4~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              808
_journal_page_last               814
_journal_paper_doi               10.1107/S0108768101020717
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C4 H2 Ba2 O9'
_chemical_formula_weight         468.72
_chemical_name_common            'Barium oxalate hemihydrate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                95.094(3)
_cell_angle_beta                 95.492(3)
_cell_angle_gamma                64.500(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6920(10)
_cell_length_b                   9.2160(10)
_cell_length_c                   6.1460(10)
_cell_measurement_reflns_used    1438
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.5
_cell_volume                     441.71(10)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics
;
      ORTEP-III (Burnett & Johnson,  1996), KRYSTAL
;
_computing_publication_material  KRYSTAL
_computing_structure_refinement  'modified ORFLS(1962), KRYSTAL'
_computing_structure_solution
;
     SIR97 (Altomare et al., 1997 ), KRYSTAL
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.77
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12950
_diffrn_reflns_reduction_process 12950
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         30.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    8.89
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XPREP,1995
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.0(5)
_refine_diff_density_min         -3.8(5)
_refine_ls_extinction_coef       7.0(10)
_refine_ls_extinction_method
;
 Type 1 Lorentzian isotropic (Becker and Coppens, 1974)
;
_refine_ls_goodness_of_fit_ref   1.20
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     72
_refine_ls_number_reflns         1339
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.050
_refine_ls_shift/su_max          0.00013
_refine_ls_shift/su_mean         0.00002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w= 1/{[\s~cs~(F^2^)+1.03F^2^]^1/2^- |F|}^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.054
_reflns_number_gt                1339
_reflns_number_total             2584
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            os0083.cif
_cod_data_source_block           baox05
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 2 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        441.70(10)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C4 H2 Ba2 O9 '
_cod_database_code               2103451