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_2019982
_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) [Co (C6 H2 N2 O4)2], 6H2 O'
_chemical_formula_moiety         'C12 H4 Co N4 O8, C4 H12 N2, 6(H2 O)'
_chemical_formula_sum            'C16 H28 Co N6 O14'
_chemical_formula_weight         587.37
_chemical_name_systematic
;<i>catena</i>-Poly[piperazine-1,4-diium
[cobalt(II)-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^]
hexahydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90
_cell_angle_beta                 100.656(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.5238(2)
_cell_length_b                   17.3808(5)
_cell_length_c                   10.6599(3)
_cell_measurement_reflns_used    9483
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      3.0
_cell_volume                     1187.87(6)
_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 0.993
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15886
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.571
_diffrn_reflns_theta_min         3.046
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       lath
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3297
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0255
_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^)+(0.0323P)^2^+0.6413P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                3037
_reflns_number_total             3297
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ov3064sup1.cif
_cod_data_source_block           III
_cod_database_code               2019982
_shelx_estimated_absorpt_t_min   0.718
_shelx_estimated_absorpt_t_max   0.968
_shelx_hkl_checksum              41615
_shelx_res_checksum              7585
_cod_database_fobs_code 2019982