Bis(2-aminopyrimidine-κ<i>N</i>^1^)diaquadinitrato-κ<i>O</i>;κ^2^<i>O</i>,<i>O</i>'-cadmium(II) monohydrate
Tai, Xi-Shi; Feng, Yi-Min; Wang, Lin-Tong; Acta Crystallographica Section E 64 (2008) m537–; doi:10.1107/S1600536808006521

data_2217920
_publ_section_title
;Bis(2-aminopyrimidine-\k<i>N</i>^1^)diaquadinitrato-\k<i>O</i>;\k^2^<i>O</i>,<i>O</i>'-cadmium(II)
 monohydrate
;
_journal_coeditor_code           HB2693
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m537
_journal_paper_doi               10.1107/S1600536808006521
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (N O3)2 (C4 H5 N3)2 (H2 O)2], H2 O'
_chemical_formula_moiety         'C8 H14 Cd N8 O8, H2 O'
_chemical_formula_sum            'C8 H16 Cd N8 O9'
_chemical_formula_weight         480.69
_chemical_name_systematic
;
Bis(2-aminopyrimidine-\kN^1^)diaquadinitrato-\kO;\k^2^O,O'-cadmium(II)
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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.330(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.451(2)
_cell_length_b                   7.8692(14)
_cell_length_c                   16.699(3)
_cell_measurement_reflns_used    6206
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.214
_cell_measurement_theta_min      2.588
_cell_volume                     1733.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9748
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  0.662
_exptl_absorpt_correction_T_min  0.519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.987
_refine_ls_extinction_coef       0.0486(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+0.7065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                3209
_reflns_number_total             3771
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2693.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        1733.2(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217920
_cod_database_fobs_code          2217920