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_2019981
_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 [Zn2 (C6 H2 N2 O4)4 (H2 O1)2], 10H2 O'
_chemical_formula_moiety
'2(C4 H12 N2 2+), C24 H12 N8 O18 Zn2 4-, 10(H2 O)'
_chemical_formula_sum            'C32 H56 N12 O28 Zn2'
_chemical_formula_weight         1187.62
_chemical_name_common            '[pipH2]2[Zn(pyrdc)2(H2O)]2.10H2O'
_chemical_name_systematic
;Bis(piperazine-1,4-diium)
bis(\m-pyrazine-2,3-dicarboxylato)-\k^3^<i>N</>^1^,<i>O</i>^2^:<i>O</i>^3^;\k^3^<i>O</i>^3^:<i>N</>^1^,<i>O</i>^2^-bis[aqua(pyrazine-2,3-dicarboxylato-\k^2^<i>N</>^1^,<i>O</i>^2^)zinc(II)] decahydrate
;
_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                96.671(3)
_cell_angle_beta                 98.200(3)
_cell_angle_gamma                112.923(4)
_cell_formula_units_Z            2
_cell_length_a                   10.2828(5)
_cell_length_b                   12.7110(7)
_cell_length_c                   20.2387(10)
_cell_measurement_reflns_used    8797
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.3
_cell_measurement_theta_min      2.2
_cell_volume                     2368.3(2)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
SMART (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31671
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.035
_exptl_absorpt_coefficient_mu    1.120
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         11694
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+0.5808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                9431
_reflns_number_total             11694
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3064sup1.cif
_cod_data_source_block           II
_cod_database_code               2019981
_cod_database_fobs_code          2019981
_shelx_estimated_absorpt_t_min   0.578
_shelx_estimated_absorpt_t_max   0.791
_shelx_hkl_checksum              23731
_shelx_res_checksum              57761