{[Ba~2~(C~2~O~4~)(H~2~O)~6~](NCS)~2~}~<i>n~</i>: a layered mixed-anion barium oxalate
Peresypkina, Eugenia V.; Virovets, Alexander V.; Akhmerkina, Jeanne V.; Serezhkina, Larisa B.; Acta Crystallographica Section C 60 (2004) m355–m356; doi:10.1107/S0108270104010339

data_2014292
_publ_section_title
;
 {[Ba~2~(C~2~O~4~)(H~2~O)~6~](NCS)~2~}~<i>n~</i>: a layered mixed-anion
 barium oxalate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m355
_journal_page_last               m356
_journal_paper_doi               10.1107/S0108270104010339
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ba2 (C2 O4) (H2 O)6] (N C S)2'
_chemical_formula_moiety         'C2 H12 Ba2 O10 2+ , 2N C S -'
_chemical_formula_structural     '[Ba2 (C2 O4) (H2 O)6] (N C S)2'
_chemical_formula_sum            'C4 H12 Ba2 N2 O10 S2'
_chemical_formula_weight         586.96
_chemical_name_systematic
;
hexa-\m~2~-aqua-\m~6~oxalato-dibarium(II) diisothiocyanate diisothiocyanate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                85.517(8)
_cell_angle_beta                 71.498(9)
_cell_angle_gamma                67.037(8)
_cell_formula_units_Z            1
_cell_length_a                   6.8990(9)
_cell_length_b                   6.9441(6)
_cell_length_c                   9.6383(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      9
_cell_volume                     402.63(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1988)'
_computing_data_reduction        'CAD-4 Software'
_computing_molecular_graphics    'TOPOS4.0 (Blatov et al., 2000)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1539
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.161
_exptl_absorpt_correction_T_max  0.81921
_exptl_absorpt_correction_T_min  0.42769
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SHELX76; Sheldrick, 1986)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             274
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.698
_refine_diff_density_min         -1.813
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1411
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0979P)^2^+5.3664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                1291
_reflns_number_total             1411
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr1090.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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2014292
_cod_database_fobs_code          2014292