A synchrotron study of <i>catena</i>-poly[[tri-μ-aqua-triaquabarium(II)] bis(6-methylpyridin-2-olate)]
Nichol, Gary S.; Clegg, William; Acta Crystallographica Section E 63 (2007) m1135–m1137; doi:10.1107/S1600536807013037

data_2212963
_publ_section_title
;
 A synchrotron study of
 <i>catena</i>-poly[[tri-\m-aqua-triaquabarium(II)]
 bis(6-methylpyridin-2-olate)]
;
_journal_coeditor_code           LH2341
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1135
_journal_page_last               m1137
_journal_paper_doi               10.1107/S1600536807013037
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ba (H2 O)6] (C6 H6 N O)2'
_chemical_formula_moiety         'H12 Ba O6 2+, 2(C6 H6 N O -)'
_chemical_formula_sum            'C12 H24 Ba N2 O8'
_chemical_formula_weight         461.67
_chemical_name_systematic
;
catena-poly[[tri-\m-aqua-triaquabarium(II)] bis(6-methylpyridin-2-olate)]
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6080(9)
_cell_length_b                   30.353(3)
_cell_length_c                   7.8280(10)
_cell_measurement_reflns_used    6905
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      3.50
_cell_volume                     1807.7(4)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2004)'
_computing_publication_material
;
SHELXTL, publCIF (Westrip, 2007) and local programs
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'Thin-slice \w'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6751
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13751
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.20
_diffrn_reflns_theta_min         3.55
_diffrn_standards_decay_%        10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.235
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.835
_refine_diff_density_min         -2.911
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2834
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0439
_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^)+(0.0225P)^2^+12.2343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                2513
_reflns_number_total             2834
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2341.cif
_cod_data_source_block           I
_cod_database_code               2212963
_cod_database_fobs_code          2212963