2-Oxo-1,2-dihydropyrimidin-3-ium di-μ-chlorido-bis{dichloridobis[pyrimidin-2(1<i>H</i>)-one-κ<i>N</i>^3^]cuprate(II)} dihydrate
Kurawa, Mukhtar A.; Adams, Christopher J.; Orpen, A. Guy; Acta Crystallographica Section E 64 (2008) m924–m925; doi:10.1107/S1600536808017455

data_2218808
_publ_section_title
;2-Oxo-1,2-dihydropyrimidin-3-ium
 di-\m-chlorido-bis{dichloridobis[pyrimidin-2(1<i>H</i>)-one-\k<i>N</i>^3^]cuprate(II)}
 dihydrate
;
_journal_coeditor_code           SG2250
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m924
_journal_page_last               m925
_journal_paper_doi               10.1107/S1600536808017455
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'(C4 H5 N2 O)2 [Cu2 Cl6 (C4 H4 N2 O)2], 2H2 O'
_chemical_formula_moiety
'2(C4 H5 N2 O +), C8 H8 Cl6 Cu2 N4 O2 2-, 2(H2 O)'
_chemical_formula_sum            'C16 H22 Cl6 Cu2 N8 O6'
_chemical_formula_weight         762.22
_chemical_name_systematic
;
2-Oxo-1,2-dihydropyrimidin-3-ium
di-\m-chlorido-bis{dichloridobis[pyrimidin-2(1H)-one-\kN^3^]cuprate(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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.032(3)
_cell_angle_beta                 100.508(4)
_cell_angle_gamma                102.035(4)
_cell_formula_units_Z            1
_cell_length_a                   7.5924(4)
_cell_length_b                   8.6401(3)
_cell_length_c                   10.6349(4)
_cell_measurement_reflns_used    10481
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.9994
_cell_measurement_theta_min      2.430
_cell_volume                     663.39(5)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2007)
;
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       '\w (1\% width)'
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14528
_diffrn_reflns_theta_full        30.12
_diffrn_reflns_theta_max         30.12
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.258
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.433167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.155
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.572
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         3902
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+0.0753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                3269
_reflns_number_total             3902
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sg2250.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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-1
_cod_database_code               2218808
_cod_database_fobs_code          2218808