Bis[6-amino-3-methyl-5-nitrosopyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dionato]diaquazinc(II) dihydrate, redetermined at 120K: a three-dimensional hydrogen-bonded framework
López Garzón, Rafael; Godino Salido, M. Luz; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section C 59 (2003) m291–m293; doi:10.1107/S0108270103011168

data_2013463
_publ_section_title
;Bis[6-amino-3-methyl-5-nitrosopyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dionato]diaquazinc(II)
 dihydrate, redetermined at 120K: a three-dimensional hydrogen-bonded
 framework
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m291
_journal_page_last               m293
_journal_paper_doi               10.1107/S0108270103011168
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zn (C5 H7 N4 O4)2], 2H2 O'
_chemical_formula_moiety         'C10 H14 N8 O8 Zn, 2H2 O'
_chemical_formula_sum            'C10 H18 N8 O10 Zn'
_chemical_formula_weight         475.69
_chemical_name_systematic
;
bis[6-amino-3-methyl-5-nitrosopyrimidine-2,4(1H,3H)-dionato]diaquazinc(II)
dihydrate
;
_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                102.2410(8)
_cell_angle_beta                 94.2412(11)
_cell_angle_gamma                97.7735(11)
_cell_formula_units_Z            2
_cell_length_a                   11.3625(2)
_cell_length_b                   9.5848(2)
_cell_length_c                   8.0433(2)
_cell_measurement_reflns_used    3873
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.01
_cell_volume                     843.41(3)
_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  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.070
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15390
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.819
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0547P)^2^+0.5527P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                3652
_reflns_number_total             3873
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1171.cif
_cod_data_source_block           I
_cod_database_code               2013463
_cod_database_fobs_code          2013463