Propane-1,2-diaminium bis(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)mercurate(II) dihydrate
Agah, Ali Akbar; Saadati Moshtaghin, Hamid Reza; Notash, Behrouz; Amiri Rudbari, Hadi; Bruno, Giuseppe; Acta Crystallographica Section E 67 (2011) m983–; doi:10.1107/S1600536811024366

data_2230706
_publ_section_title
;
 Propane-1,2-diaminium
 bis(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)mercurate(II)
 dihydrate
;
_journal_coeditor_code           HY2434
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m983
_journal_paper_doi               10.1107/S1600536811024366
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C3 H12 N2) [Hg (C7 H3 N O4)2], 2H2 O'
_chemical_formula_moiety         'C3 H12 N2 2+, C14 H6 Hg N2 O8 2-, 2(H2 O)'
_chemical_formula_sum            'C17 H22 Hg N4 O10'
_chemical_formula_weight         642.98
_chemical_name_systematic
;
Propane-1,2-diaminium bis(pyridine-2,6-dicarboxylato-
\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)mercurate(II) dihydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.330(10)
_cell_angle_beta                 74.08(2)
_cell_angle_gamma                65.180(10)
_cell_formula_units_Z            2
_cell_length_a                   8.627(3)
_cell_length_b                   10.253(4)
_cell_length_c                   13.307(5)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.17
_cell_measurement_theta_min      2.63
_cell_volume                     1025.6(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            42213
_diffrn_reflns_theta_full        30.20
_diffrn_reflns_theta_max         30.20
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    7.569
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.3840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.862
_refine_diff_density_min         -1.276
_refine_ls_extinction_coef       0.0127(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         6084
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0167
_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^)+(0.0168P)^2^+0.6039P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0412
_reflns_number_gt                5880
_reflns_number_total             6084
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2434.cif
_cod_data_source_block           I
_cod_database_code               2230706
_cod_database_fobs_code          2230706