Bis[μ-6-amino-3-methyl-5-nitrosopyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dionato-κ^3^<i>O</i>^4^,<i>N</i>^5^:<i>O</i>^5^]-di-μ-aqua-bis{diaqua[6-amino-3-methyl-5-nitrosopyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dionato-κ^2^<i>N</i>^1^,<i>O</i>^2^]strontium(II)}: centrosymmetric dimers containing nine-coordinate Sr, linked by multiple hydrogen bonds into a three-dimensional framework
Low, John N.; Arranz, Paloma; Cuesta, Rafael; Gutiérrez, M. Dolores; Glidewell, Christopher; Acta Crystallographica Section C 59 (2003) m21–m24; doi:10.1107/S0108270102021492

data_2013202
_publ_section_title
;Bis[\m-6-amino-3-methyl-5-nitrosopyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dionato-\k^3^<i>O</i>^4^,<i>N</i>^5^:<i>O</i>^5^]-di-\m-aqua-bis{diaqua[6-amino-3-methyl-5-nitrosopyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dionato-\k^2^<i>N</i>^1^,<i>O</i>^2^]strontium(II)}:
 centrosymmetric dimers containing nine-coordinate Sr, linked by multiple
 hydrogen bonds into a three-dimensional framework
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m21
_journal_page_last               m24
_journal_paper_doi               10.1107/S0108270102021492
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Sr2 (C5 H5 N4 O3)4 (H2 O)6]'
_chemical_formula_moiety         'C20 H32 N16 O18 Sr2'
_chemical_formula_sum            'C20 H32 N16 O18 Sr2'
_chemical_formula_weight         959.86
_chemical_name_systematic
;Di-\m-aqua-bis[\m-6-amino-3-methyl-5-nitrosopyrimidine-2,4(1H,3H)-dionato-
\k^3^O^4^,N^5^:O^5^]bis{diaqua[6-amino-3-methyl-5-nitrosopyrimidine-2,4(1H,3H)-
dionato-\k^2^N^1^,O^2^]strontium(II)}
;
_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
_cell_angle_alpha                69.965(2)
_cell_angle_beta                 77.518(2)
_cell_angle_gamma                72.361(2)
_cell_formula_units_Z            1
_cell_length_a                   6.9388(2)
_cell_length_b                   9.8852(2)
_cell_length_c                   14.1962(4)
_cell_measurement_reflns_used    3883
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.08
_cell_volume                     864.91(4)
_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, 2002)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.031
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12233
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    3.185
_exptl_absorpt_correction_T_max  0.449
_exptl_absorpt_correction_T_min  0.391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.028
_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^)+(0.0297P)^2^+0.7547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.066
_refine_ls_wR_factor_ref         0.068
_reflns_number_gt                3540
_reflns_number_total             3883
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1602.cif
_cod_data_source_block           III
_cod_database_code               2013202
_cod_database_fobs_code          2013202