Bis[<i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycylglycinato]triaquacalcium: coordination polymer chains linked by hydrogen bonds
Low, John N.; Arranz, Paloma; Cobo, Justo; Fontecha, M. Angeles; Godino, M. Luz; López, Rafael; Cannon, Debbie; Quesada, Antonio; Glidewell, Christopher; Acta Crystallographica Section C 57 (2001) 680–682; doi:10.1107/S0108270101004267

data_2012032
_publ_section_title
;Bis[<i>N</i>-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycylglycinato]triaquacalcium:
 coordination polymer chains linked by hydrogen bonds
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              680
_journal_page_last               682
_journal_paper_doi               10.1107/S0108270101004267
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Ca (C9 H11 N6 O5)2 (H2 O1)3]'
_chemical_formula_moiety         'C18 H28 Ca N12 O13'
_chemical_formula_sum            'C18 H28 Ca N12 O13'
_chemical_formula_weight         660.60
_chemical_name_systematic
;
Triaqua-bis[N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-
yl)glycylglycinato]calcium
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.418(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7815(7)
_cell_length_b                   7.7010(7)
_cell_length_c                   26.271(2)
_cell_measurement_reflns_used    2553
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      1.6
_cell_volume                     2569.7(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, 2001)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) PRPKAPPA (Ferguson,  1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .98
_diffrn_measured_fraction_theta_max .98
_diffrn_measurement_device_type  KappaCCD
_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           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .090
_diffrn_reflns_av_sigmaI/netI    .073
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            17345
_diffrn_reflns_theta_full        26.3
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    .338
_exptl_absorpt_correction_T_max  .997
_exptl_absorpt_correction_T_min  .951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ')SORTAV; Blessing, 1995, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .075
_exptl_crystal_size_min          .01
_refine_diff_density_max         .32
_refine_diff_density_min         -.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         2553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          .096
_refine_ls_R_factor_gt           .049
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0683P)^2^+1.8308P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .135
_reflns_number_gt                1641
_reflns_number_total             2553
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1048.cif
_cod_data_source_block           II
_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_cell_volume        2569.7(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012032
_cod_database_fobs_code          2012032