Guanidinium tetrabromidomercurate(II)
Terao, Hiromitsu; Gesing, Thorsten M.; Ishihara, Hideta; Furukawa, Yoshihiro; Gowda, B. Thimme; Acta Crystallographica Section E 65 (2009) m323–; doi:10.1107/S1600536809005972

data_2221011
_publ_section_title
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 Guanidinium tetrabromidomercurate(II)
;
_journal_coeditor_code           BT2874
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m323
_journal_paper_doi               10.1107/S1600536809005972
_journal_volume                  65
_journal_year                    2009
_chemical_formula_analytical     '[C(NH2)3]2HgBr4'
_chemical_formula_iupac          '(C1 H6 N3)2 '[Hg Br4]''
_chemical_formula_moiety         '2(C H6 N3 +), Br4 Hg 2-'
_chemical_formula_structural     '[C(NH2)3]2HgBr4'
_chemical_formula_sum            'C2 H12 Br4 Hg N6'
_chemical_formula_weight         640.41
_chemical_name_common            'Guanidine mercury bromid'
_chemical_name_systematic
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Guanidinium tetrabromidomercurate(II)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 111.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.035(2)
_cell_length_b                   11.164(2)
_cell_length_c                   13.358(3)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.06
_cell_measurement_theta_min      2.85
_cell_volume                     1390.7(6)
_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)'
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0927
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9651
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.85
_exptl_absorpt_coefficient_mu    22.534
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'colourless transparent'
_exptl_crystal_density_diffrn    3.059
_exptl_crystal_density_method    none
_exptl_crystal_description       cylindric
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.713
_refine_diff_density_min         -1.033
_refine_ls_extinction_coef       0.00077(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_ref   0.900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1361
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0376P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                982
_reflns_number_total             1361
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2874.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2221011
_cod_database_fobs_code          2221011