Hexaaquabis[3,5-bis(hydroxyimino)-1-methyl-2,4,6-trioxocyclohexanido-κ^2^<i>N</i>^3^,<i>O</i>^4^]barium tetrahydrate
Dinh Do, Nguyen; Kovalchukova, Olga; Stash, Adam; Strashnova, Svetlana; Acta Crystallographica Section E 69 (2013) m602–m603; doi:10.1107/S1600536813027761

data_2238709
_publ_section_title
;
 Hexaaquabis[3,5-bis(hydroxyimino)-1-methyl-2,4,6-trioxocyclohexanido-\k^2^<i>N</i>^3^,<i>O</i>^4^]barium
 tetrahydrate
;
_journal_coeditor_code           BV2225
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m602
_journal_page_last               m603
_journal_paper_doi               10.1107/S1600536813027761
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ba (C7 H5 N2 O5)2 (H2 O)6], 4H2 O'
_chemical_formula_moiety         'C14 H22 Ba N4 O16, 4(H2 O)'
_chemical_formula_sum            'C14 H30 Ba N4 O20'
_chemical_formula_weight         711.76
_chemical_name_systematic
'Hexaaquabis[3,5-bis(hydroxyimino)-1-methyl-2,4,6-trioxocyclohexanido-\k^2^<i>N</i>^3^,<i>O</i>^4^]barium tetrahydrate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.235(3)
_cell_length_b                   6.7360(10)
_cell_length_c                   23.074(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.7
_cell_measurement_theta_min      9.2
_cell_volume                     2538.7(9)
_computing_cell_refinement       'CAD4/PC (Enraf--Nonius, 1993)'
_computing_data_collection       'CAD4/PC (Enraf--Nonius, 1993)'
_computing_data_reduction        'CAD4/PC (Enraf--Nonius, 1993)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'<i>CIFTAB97</i> (Sheldrick, 2008) and SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  \b-filter
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            2429
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_T_max  0.7800
_exptl_absorpt_correction_T_min  0.3700
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
(Walker & Stuart, 1983)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.896
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2346
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0178
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0317P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                1755
_reflns_number_total             2346
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bv2225.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2238709