<i>catena</i>-Poly[[aquabarium(II)]-μ-aqua-bis(μ-2'-carboxybiphenyl-2-carboxylato)]
Djehni Samia; Balegroune, Fadila; Guehria-Laidoudi, Achoura; Dahaoui, Slimane; Lecomte, Claude; Acta Crystallographica Section C 63 (2007) m91–m93; doi:10.1107/S0108270107001874

data_2015849
_publ_section_title
<i>catena</i>-Poly[[aquabarium(II)]-\m-aqua-bis(\m-2'-carboxybiphenyl-2-carboxylato)]
_journal_coeditor_code           GD3066
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m91
_journal_page_last               m93
_journal_paper_doi               10.1107/S0108270107001874
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ba (C14 H9 O4)2 (H2 O)2]'
_chemical_formula_moiety         'C28 H22 Ba O10'
_chemical_formula_sum            'C28 H22 Ba O10'
_chemical_formula_weight         655.80
_chemical_name_systematic
;
catena-Poly[aquabarium(II)]-\m-aqua-bis(\m-2-carboxybiphenyl-2-
carboxylato)barium(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.543(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.418(5)
_cell_length_b                   7.171(4)
_cell_length_c                   22.428(5)
_cell_measurement_reflns_used    2140
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.37
_cell_volume                     2577.5(17)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction        DENZO--SMN
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            11569
_diffrn_reflns_theta_full        35.59
_diffrn_reflns_theta_max         35.59
_diffrn_reflns_theta_min         2.81
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.600
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(DENZO--SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourles
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.895
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         11547
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0177P)^2^+2.6715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                9372
_reflns_number_total             11547
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3066.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015849
_cod_database_fobs_code          2015849