<i>catena</i>-Poly[[[{<i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycinato-<i>O</i>}pentaaquastrontium]-μ-<i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycinato-<i>O</i>:<i>O</i>'] monohydrate]: coordination polymer chains linked by hydrogen bonds into a three-dimensional framework
Glidewell, Christopher; Low, John N.; Arranz Mascarós, Paloma; Cuesta Martos, Rafael; Gutiérrez Valero, M^a^ Dolores; Acta Crystallographica Section C 58 (2002) m61–m64; doi:10.1107/S0108270101017887

data_2012426
_publ_section_title
;<i>catena</i>-Poly[[[{<i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycinato-<i>O</i>}pentaaquastrontium]-\m-<i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycinato-<i>O</i>:<i>O</i>']
 monohydrate]: coordination polymer chains linked by hydrogen bonds into a
 three-dimensional framework
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m61
_journal_page_last               m64
_journal_paper_doi               10.1107/S0108270101017887
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C14 H26 N10 O13 Sr, H2 O'
_chemical_formula_sum            'C14 H28 N10 O14 Sr'
_chemical_formula_weight         648.08
_chemical_name_systematic
;
catena-Poly[penta-aquabis{N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-
4-oxopyrimidin-2-yl)glycinate}strontium monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.4950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.0078(8)
_cell_length_b                   6.74160(10)
_cell_length_c                   14.3677(4)
_cell_measurement_reflns_used    5162
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.99
_cell_volume                     2419.99(11)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997) and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  ' SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .932
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0494
_diffrn_reflns_av_sigmaI/netI    .0527
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10993
_diffrn_reflns_theta_full        25.5
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.99
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    2.319
_exptl_absorpt_correction_T_max  .654
_exptl_absorpt_correction_T_min  .415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          .46
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .20
_refine_diff_density_max         .622
_refine_diff_density_min         -.692
_refine_ls_extinction_coef       .0151(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          .0523
_refine_ls_R_factor_gt           .0395
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+1.7980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0957
_refine_ls_wR_factor_ref         .1021
_reflns_number_gt                4318
_reflns_number_total             5162
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1349.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012426
_cod_database_fobs_code          2012426