Poly[[hexaaquabis[μ~4~-2-hydroxy-5-(4-sulfonatophenyldiazenyl)benzoato]dibarium(II)] 4,4'-bipyridine solvate]
Hong Liu; Zhan-Feng Ju; Wei Li; Jie Zhang; Acta Crystallographica Section C 63 (2007) m413–m415; doi:10.1107/S0108270107028235

data_2016134
_publ_section_title
;Poly[[hexaaquabis[\m~4~-2-hydroxy-5-(4-sulfonatophenyldiazenyl)benzoato]dibarium(II)]
 4,4'-bipyridine solvate]
;
_journal_coeditor_code           DN3047
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m413
_journal_page_last               m415
_journal_paper_doi               10.1107/S0108270107028235
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ba2 (C13 H8 N2 O6 S)2 (H2 O)6], C10 H8 N2'
_chemical_formula_moiety         'C26 H28 Ba2 N4 O18 S2, C10 H8 N2'
_chemical_formula_sum            'C36 H36 Ba2 N6 O18 S2'
_chemical_formula_weight         1179.5
_chemical_name_systematic
;
Poly[[hexaaquabis[\m~4~-2-hydroxy-4-
(4-sulfonatophenyldiazenyl)benzoato]dibarium(II)] 4,4'-bipyridine solvate]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 93.542(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2706(16)
_cell_length_b                   8.3878(16)
_cell_length_c                   30.342(6)
_cell_measurement_reflns_used    4975
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.0183
_cell_volume                     2100.9(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Rigaku? Model? CCD area-detector'
_diffrn_measurement_method       \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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            13373
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.74
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.047
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.3800
_exptl_crystal_size_mid          0.2700
_exptl_crystal_size_min          0.1800
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.609
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4594
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0211P)^2^+4.0851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0609
_reflns_number_gt                4420
_reflns_number_total             4594
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn3047.cif
_cod_data_source_block           I
_cod_original_cell_volume        2100.8(7)
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016134
_cod_database_fobs_code          2016134