Bis(guanidinium) tetraiodidomercurate(II)
Terao, Hiromitsu; Gesing, Thorsten M.; Ishihara, Hideta; Furukawa, Yoshihiro; Gowda, B. Thimme; Acta Crystallographica Section E 65 (2009) m503–; doi:10.1107/S160053680901280X

data_2221615
_publ_section_title
;
 Bis(guanidinium) tetraiodidomercurate(II)
;
_journal_coeditor_code           BX2201
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m503
_journal_paper_doi               10.1107/S160053680901280X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_analytical     '[C(NH2)3]2HgI4'
_chemical_formula_iupac          '(C1 H6 N3)2 '[Hg I4]''
_chemical_formula_moiety         '2(C H6 N3 +), Hg I4 2-'
_chemical_formula_structural     '[C(NH2)3]2HgI4'
_chemical_formula_sum            'C2 H12 Hg I4 N6'
_chemical_formula_weight         828.37
_chemical_name_common            'Guanidine mercury iodid'
_chemical_name_systematic
;
Bis(guanidinium) tetraiodidomercurate(II)
;
_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
_cell_angle_alpha                105.80(3)
_cell_angle_beta                 95.79(4)
_cell_angle_gamma                118.46(2)
_cell_formula_units_Z            2
_cell_length_a                   8.981(2)
_cell_length_b                   8.996(2)
_cell_length_c                   12.302(3)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.65
_cell_volume                     808.9(5)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'XPREP (Bruker, 2003)'
_computing_molecular_graphics
;
DIAMOND (Crystal Impact, 2008) and PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXL93 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 28.05
_diffrn_measurement_device       'Stoe IPDS-I'
_diffrn_measurement_method       'imaging plate dynamic profile intergration'
_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  0.1177
_diffrn_reflns_av_sigmaI/netI    0.1011
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14500
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    17.126
_exptl_absorpt_correction_T_max  0.0568
_exptl_absorpt_correction_T_min  0.0166
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(XSHAPE; Stoe & Cie, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.401
_exptl_crystal_density_method    none
_exptl_crystal_description       cylindric
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         3.075
_refine_diff_density_min         -2.708
_refine_ls_extinction_coef       0.00075(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_all   0.810
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3613
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      0.806
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0353P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0699
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                1846
_reflns_number_total             3613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bx2201.cif
_cod_data_source_block           I
_cod_database_code               2221615
_cod_database_fobs_code          2221615