<i>catena</i>-Poly[[bis(nitrato-κ^2^<i>O</i>,<i>O</i>')barium]-bis(μ-<small>L</small>-histidine-κ^3^<i>O</i>,<i>O</i>':<i>O</i>]
Arularasan, P.; Chakkaravarthi, G.; Mohan, R.; Acta Crystallographica Section E 69 (2013) m597–; doi:10.1107/S1600536813027402

data_2238803
_publ_section_title
;
 <i>catena</i>-Poly[[bis(nitrato-\k^2^<i>O</i>,<i>O</i>')barium]-bis(\m-<small>L</small>-histidine-\k^3^<i>O</i>,<i>O</i>':<i>O</i>]
;
_journal_coeditor_code           TK5259
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m597
_journal_paper_doi               10.1107/S1600536813027402
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Ba (N O3)2 (C6 H9 N3 O2)2]'
_chemical_formula_moiety         'C12 H18 Ba N8 O10'
_chemical_formula_sum            'C12 H18 Ba N8 O10'
_chemical_formula_weight         571.68
_chemical_name_systematic
<i>catena</i>-Poly[[bis(nitrato-\k^2^<i>O</i>,<i>O</i>')barium]-bis(\m-<i>L</i>-histidine-\k^3^<i>O</i>,<i>O</i>':<i>O</i>]
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 105.4320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.9063(8)
_cell_length_b                   4.72260(10)
_cell_length_c                   8.3180(3)
_cell_measurement_reflns_used    6604
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      34.9
_cell_measurement_theta_min      2.6
_cell_volume                     943.11(5)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker Kappa APEXII'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6598
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.94
_diffrn_reflns_theta_min         2.54
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.180
_exptl_absorpt_correction_T_max  0.7799
_exptl_absorpt_correction_T_min  0.6950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.401
_refine_diff_density_min         -1.322
_refine_ls_abs_structure_details 'Flack (1983), 1164 Friedel pairs'
_refine_ls_abs_structure_Flack   0.004(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         3281
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0189
_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^)+(0.0210P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0484
_reflns_number_gt                3281
_reflns_number_total             3281
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5259.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2238803