Crystal structure of 4,4'-bipyridinium bis(pyridine-2,6-dicarboxylato)mercurate(II) — diaquabis- (6-carboxypyridine-2-carboxylato)mercury(II) — water (2:1:12), [C10H10N2]2[Hg(C7H3NO4)2]2 · Hg(H2O)2(C7H4NO4)2 · 12H2O
Hossein Aghabozorg; Sara Omidvar; Masoud Mirzaei; Behrouz Notash; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 123–; doi:

data_8103073
_publ_section_title
;
 Crystal structure of 4,4'-bipyridinium
 bis(pyridine-2,6-dicarboxylato)mercurate(II) --- diaquabis-
 (6-carboxypyridine-2-carboxylato)mercury(II) --- water (2:1:12),
 [C10H10N2]2[Hg(C7H3NO4)2]2 &#x00B7; Hg(H2O)2(C7H4NO4)2 &#x00B7; 12H2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              123
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety
'C14 H12 Hg N2 O10, 2(C14 H6 Hg N2 O8), 2(C10 H10 N2), 12(H2 O)'
_chemical_formula_sum            'C62 H68 Hg3 N10 O38'
_chemical_formula_weight         2163.03
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 104.26(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.741(7)
_cell_length_b                   9.3941(19)
_cell_length_c                   23.320(5)
_cell_measurement_reflns_used    9546
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.18
_cell_measurement_theta_min      2.26
_cell_volume                     7164(3)
_computing_cell_refinement       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_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  0.0768
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24698
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    6.521
_exptl_absorpt_correction_T_max  0.082
_exptl_absorpt_correction_T_min  0.053
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4216.0
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.38
_refine_diff_density_max         2.936
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.238
_refine_ls_extinction_coef       0.00016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         9546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+12.7399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                8523
_reflns_number_total             9546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3247.cff
_cod_data_source_block           khc1h
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8103073