Structures of Co^II^ and Zn^II^ complexes of the proton-transfer compound derived from pyrazine-2,3-dicarboxylic acid and piperazine
Ghadermazi, Mohammad; Attar Gharamaleki, Jafar; Olmstead, Marilyn M.; Almasi, Mehdi; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615010761

data_2019980
_publ_section_title
;
 Structures of Co^II^ and Zn^II^ complexes of the proton-transfer compound
 derived from pyrazine-2,3-dicarboxylic acid and piperazine
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615010761
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C4 H12 N2 2+, C6 H2 N2 O4 2-, 4.5H2 O'
_chemical_formula_moiety         'C4 H12 N2 2+, C6 H2 N2 O4 2-, 4.5(H2 O)'
_chemical_formula_sum            'C10 H23 N4 O8.5'
_chemical_formula_weight         335.32
_chemical_name_common            '(pipzH~2~)(pyzdc) 4.5(H~2~O)'
_chemical_name_systematic
;
Piperazine-1,4-diium pyrazine-2,3-dicarboxylate 4.5-hydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                67.584(3)
_cell_angle_beta                 87.521(4)
_cell_angle_gamma                70.632(3)
_cell_formula_units_Z            2
_cell_length_a                   6.8024(11)
_cell_length_b                   10.218(2)
_cell_length_c                   12.926(2)
_cell_measurement_reflns_used    3169
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     780.0(2)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 1998)
;
_computing_data_collection
;
SMART (Bruker, 1998)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 1998)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8529
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.123
_diffrn_reflns_theta_min         1.712
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       prism
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4156
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0786P)^2^+0.4842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1502
_reflns_number_gt                3240
_reflns_number_total             4156
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3064sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C10 H23 N4 O8.50'
_cod_database_code               2019980
_cod_database_fobs_code          2019980
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              52720
_shelx_res_checksum              57572