Poly[(μ~5~-5-aminoisophthalato)aquabarium]
Wu, Cheng-You; Lin, Chia-Her; Acta Crystallographica Section E 67 (2011) m1413–; doi:10.1107/S1600536811037962

data_2231928
_publ_section_title
;
 Poly[(\m~5~-5-aminoisophthalato)aquabarium]
;
_journal_coeditor_code           HY2470
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1413
_journal_paper_doi               10.1107/S1600536811037962
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ba (C8 H5 N O4) (H2 O)]'
_chemical_formula_moiety         'C8 H7 Ba N O5'
_chemical_formula_sum            'C8 H7 Ba N O5'
_chemical_formula_weight         334.48
_chemical_name_systematic
;
Poly[(\m~5~-5-aminoisophthalato)aquabarium]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                79.6180(10)
_cell_angle_beta                 65.5740(10)
_cell_angle_gamma                83.5750(10)
_cell_formula_units_Z            2
_cell_length_a                   7.76210(10)
_cell_length_b                   7.96520(10)
_cell_length_c                   8.34160(10)
_cell_measurement_reflns_used    120
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      31.81
_cell_measurement_theta_min      2.60
_cell_volume                     461.483(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7950
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    4.303
_exptl_absorpt_correction_T_max  0.275
_exptl_absorpt_correction_T_min  0.232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.787
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0154
_refine_ls_R_factor_gt           0.0149
_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^)+(0.0203P)^2^+0.2964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0400
_reflns_number_gt                2230
_reflns_number_total             2283
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2470.cif
_cod_data_source_block           I
_cod_database_code               2231928
_cod_database_fobs_code          2231928