Unusual aquation of Ba2+ ions in the solid state: synthesis and X-ray structural and spectroscopic characterization of the novel polymeric complex salt of empirical formula {Ba6(H2O)17[Cr(ox)3]4}·7H2O (ox = oxalate dianion)
Michel M. Bélombé; Justin Nenwa; Yves-A. Mbiangué; Germain Evina Nnanga; Israël-M. Mbomekallé; Evamarie Hey-Hawkins; Peter Lönnecke; Félicité Majoumo; Dalton Trans.  (2003) 2117–2118; doi:10.1039/b302489j

data_7012908
_publ_section_title
;
 Unusual aquation of Ba2+ ions in the solid state: synthesis and X-ray
 structural and spectroscopic characterization of the novel polymeric
 complex salt of empirical formula {Ba6(H2O)17[Cr(ox)3]4}&#x00B7;7H2O
 (ox = oxalate dianion)
;
_journal_issue                   11
_journal_name_full               'Dalton Trans.'
_journal_page_first              2117
_journal_page_last               2118
_journal_paper_doi               10.1039/b302489j
_journal_year                    2003
_chemical_formula_sum            'C24 H48 Ba6 Cr4 O72'
_chemical_formula_weight         2520.66
_chemical_name_systematic
;
?
;
_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           SHELXL-97
_cell_angle_alpha                88.8500(10)
_cell_angle_beta                 85.8130(10)
_cell_angle_gamma                76.5460(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9413(6)
_cell_length_b                   17.5954(10)
_cell_length_c                   18.5773(10)
_cell_measurement_reflns_used    7157
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      28.78
_cell_measurement_theta_min      2.20
_cell_volume                     3469.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXS'
_diffrn_ambient_temperature      208(2)
_diffrn_measured_fraction_theta_full 0.852
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  'CCD area detector (AXS-Bruker)'
_diffrn_measurement_method       'omega scans'
_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  0.0135
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22074
_diffrn_reflns_theta_full        28.86
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    4.086
_exptl_absorpt_correction_T_max  0.6854
_exptl_absorpt_correction_T_min  0.4954
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         15491
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+1.3889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0549
_reflns_number_gt                13271
_reflns_number_total             15491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302489j.txt
_cod_data_source_block           c1308fin
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012908