Piperazinium bis(pyridine-2,6-dicarboxylato)mercurate(II) hexahydrate
Aghabozorg, Hossein; Ghasemikhah, Pouya; Ghadermazi, Mohammad; Attar Gharamaleki, Jafar; Sheshmani, Shabnam; Acta Crystallographica Section E 62 (2006) m2269–m2271; doi:10.1107/S1600536806032211

data_2210221
_publ_section_title
;
 Piperazinium bis(pyridine-2,6-dicarboxylato)mercurate(II) hexahydrate
;
_journal_coeditor_code           FI2005
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2269
_journal_page_last               m2271
_journal_paper_doi               10.1107/S1600536806032211
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C4 H12 N2) [Hg (C7 H3 N1 O4)2], 6H2 O'
_chemical_formula_moiety         'C4 H12 N2 2+ C14 H6 Hg N2 O8 2-, 6H2 O'
_chemical_formula_sum            'C18 H30 Hg N4 O14'
_chemical_formula_weight         727.05
_chemical_name_systematic
;
Piperazinium bis(pyridine-2,6-dicarboxylato)mercurate(II) hexahydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.444(7)
_cell_length_b                   8.377(4)
_cell_length_c                   22.512(13)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     2535(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16680
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.146
_exptl_absorpt_correction_T_max  0.427
_exptl_absorpt_correction_T_min  0.303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.657
_refine_diff_density_min         -1.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0553
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                1739
_reflns_number_total             2731
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fi2005.cif
_cod_data_source_block           I
_cod_database_code               2210221
_cod_database_fobs_code          2210221