Poly[[tetra-μ~2~-aqua-diaqua-μ~6~-oxalato-barium(II)] 2,4,6-trinitrophenolate monohydrate]
Peng-Zhi Hong; Wen-Dong Song; Zao-He Wu; Acta Crystallographica Section E 63 (2007) m2296–m2296; doi:10.1107/S1600536807038159

data_2215220
_publ_section_title
;
 Poly[[tetra-\m~2~-aqua-diaqua-\m~6~-oxalato-barium(II)]
 2,4,6-trinitrophenolate monohydrate]
;
_journal_coeditor_code           LX2010
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2296
_journal_page_last               m2296
_journal_paper_doi               10.1107/S1600536807038159
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'C14 H24 Ba2 N6 O28'
_chemical_formula_weight         999.08
_chemical_name_systematic
;Poly[[tetra-\m~2~-aqua-diaqua-\m~6~-oxalato-barium(II)]
 2,4,6-trinitrophenolate
monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.5570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.1489(2)
_cell_length_b                   6.57360(10)
_cell_length_c                   15.3111(2)
_cell_measurement_reflns_used    3600
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.66
_cell_volume                     1521.79(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2004)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13176
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.695
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3654
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0237
_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^)+(0.0277P)^2^+0.4903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                3126
_reflns_number_total             3654
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lx2010.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-11-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C7 H12 Ba N3 O14'
_cod_original_formula_weight         499.54
_cod_original_formula_moiety         'C H8 Ba O6 +, C6 H2 N3 O7 -, H2 O'
_cod_original_formula_iupac          '[Ba (C2 O4) (H2 O)6] C6 H2 N3 O7, H2 O'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        1521.78(4)
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2215220
_cod_database_fobs_code          2215220