Poly[[hepta-μ~2~-aqua-bis(μ~2~-pyrazine-2-carboxylato)dibarium] bis(pyrazine-2-carboxylate)]
Shuai, Qi; Ding, Ke-Lian; Hu, Fan; Yu, Ping; Acta Crystallographica Section E 67 (2011) m283–m284; doi:10.1107/S1600536811003023

data_2228945
_publ_section_title
;
 Poly[[hepta-\m~2~-aqua-bis(\m~2~-pyrazine-2-carboxylato)dibarium]
 bis(pyrazine-2-carboxylate)]
;
_journal_coeditor_code           BH2331
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m283
_journal_page_last               m284
_journal_paper_doi               10.1107/S1600536811003023
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ba (C5 H3 N2 O2) (H2 O)3.5] (C5 H3 N2 O2)'
_chemical_formula_moiety         'C5 H10 Ba N2 O5.5 +, C5 H3 N2 O2 -'
_chemical_formula_sum            'C10 H13 Ba N4 O7.5'
_chemical_formula_weight         446.58
_chemical_name_systematic
;
Poly[[hepta-\m~2~-aqua-bis(\m~2~-pyrazine-2-carboxylato)dibarium]
bis(pyrazine-2-carboxylate)]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 118.741(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5652(10)
_cell_length_b                   29.263(3)
_cell_length_c                   7.6067(10)
_cell_measurement_reflns_used    4314
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.588
_cell_measurement_theta_min      2.784
_cell_volume                     1476.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD 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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7342
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.735
_exptl_absorpt_correction_T_max  0.6687
_exptl_absorpt_correction_T_min  0.3476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.844
_refine_diff_density_min         -2.617
_refine_ls_abs_structure_details 'Flack (1983), 2096 Friedel pairs'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_coef       0.00273(13)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4734
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0620P)^2^+10.4333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                4502
_reflns_number_total             4734
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2331.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            'C20 H26 Ba2 N8 O15'
_cod_original_formula_weight         893.17
_cod_original_formula_moiety         'C10 H20 Ba2 N4 O11 2+, 2(C5 H3 N2 O2 -)'
_cod_original_formula_iupac          '[Ba2 (C5 H3 N2 O2)2 (H2 O)7] (C5 H3 N2 O2)2'
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2228945
_cod_database_fobs_code          2228945