<i>catena</i>-Poly[[[<i>N</i>-(4-amino-1,6-dihydro-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)-(<i>S</i>)-glutamato]hexaaquabarium]-μ-<i>N</i>-(4-amino-1,6-dihydro-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)-(<i>S</i>)-glutamato]: coordination polymer chains linked into a three-dimensional framework by N—H···O and O—H···O hydrogen bonds
López Garzón, Rafael; López León, M. Dolores; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section C 61 (2005) m224–m227; doi:10.1107/S0108270105008474

data_2014901
_publ_section_title
;<i>catena</i>-Poly[[[<i>N</i>-(4-amino-1,6-dihydro-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)-(<i>S</i>)-glutamato]hexaaquabarium]-\m-<i>N</i>-(4-amino-1,6-dihydro-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)-(<i>S</i>)-glutamato]:
 coordination polymer chains linked into a three-dimensional framework by
 N---H&#x00B7;&#x00B7;&#x00B7;O and O---H&#x00B7;&#x00B7;&#x00B7;O hydrogen
 bonds
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m224
_journal_page_last               m227
_journal_paper_doi               10.1107/S0108270105008474
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ba (C10 H12 N5 O6)2 (H2 O)6]'
_chemical_formula_moiety         'C20 H36 Ba N10 O18'
_chemical_formula_sum            'C20 H36 Ba N10 O18'
_chemical_formula_weight         841.92
_chemical_name_systematic
;
catena-Poly[[[N-(4-amino-1,6-dihydro-1-methyl-5-nitroso-6-oxopyrimidin-
2-yl)-(S)-glutamato]hexaaquabarium]-\m-N-(4-amino-1,6-dihydro-1-methyl-5-
nitroso-6-oxopyrimidin-2-yl)-(S)-glutamato]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.6675(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5404(2)
_cell_length_b                   6.5754(2)
_cell_length_c                   31.4285(10)
_cell_measurement_reflns_used    6791
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.10
_cell_volume                     1553.09(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'OSCAIL  and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'OSCAIL (McArdle, 2003) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            15610
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.486
_refine_diff_density_min         -0.956
_refine_ls_abs_structure_details 'Flack (1983), with 2923 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.034(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         6791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0321P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                5620
_reflns_number_total             6791
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1826.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2014901
_cod_database_fobs_code          2014901