Dipotassium aquabis(pyrazine-2,3-dicarboxylato-κ^2^<i>N</i>,<i>O</i>)cuprate(II) hexahydrate
Castillo, Oscar; Beobide, Garikoitz; Luque, Antonio; Román , Pascual; Acta Crystallographica Section E 59 (2003) m800–m802; doi:10.1107/S160053680301732X

data_2202480
_publ_section_title
;
 Dipotassium
 aquabis(pyrazine-2,3-dicarboxylato-\k^2^<i>N</i>,<i>O</i>)cuprate(II)
 hexahydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m800
_journal_page_last               m802
_journal_paper_doi               10.1107/S160053680301732X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'K2 [Cu( C6 H2 N2 O4)2 (H2 O)] , 6H2 O'
_chemical_formula_moiety         'C12 H12 Cu K2 N4 O12 , 3(H2 O)'
_chemical_formula_sum            'C12 H18 Cu K2 N4 O15'
_chemical_formula_weight         600.05
_chemical_name_systematic
;Dipotassium aquabis(pyrazine-2,3-dicarboxylato-\k^2^N,O)cuprate(II)
 hexahydrate
;
_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                94.580(10)
_cell_angle_beta                 95.920(10)
_cell_angle_gamma                102.54(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8300(10)
_cell_length_b                   11.339(2)
_cell_length_c                   14.627(2)
_cell_measurement_reflns_used    6673
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      30.61
_cell_measurement_theta_min      3.2
_cell_volume                     1093.8(3)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2002)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2002)'
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      294.0(10)
_diffrn_detector_area_resol_mean '1024 \\times 1024 with blocks 2 \\times 2'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_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  0.091
_diffrn_reflns_av_sigmaI/netI    0.146
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11367
_diffrn_reflns_theta_full        30.61
_diffrn_reflns_theta_max         30.61
_diffrn_reflns_theta_min         3.2
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.572
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlisRED; Oxford Diffraction, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.822
_exptl_crystal_density_meas      1.820(10)
_exptl_crystal_density_method    'flotation in ?'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6673
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.098
_refine_ls_R_factor_gt           0.054
_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^)+(0.0638P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.124
_refine_ls_wR_factor_ref         0.158
_reflns_number_gt                3580
_reflns_number_total             6673
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6247.cif
_cod_data_source_block           I
_cod_database_code               2202480