#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/15/2201545.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2201545
loop_
_publ_author_name
'Amami, Mongi'
'Zouari, Ridha'
'Ben Salah, Abdelhamid'
'Burzlaff, Hans'
_publ_section_title
;
 1,4-Butanediammonium tetrachloromercurate(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m357
_journal_page_last               m359
_journal_paper_doi               10.1107/S160053680201067X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '(C4 H14 N2) [Hg Cl4]'
_chemical_formula_moiety         'C4 H14 N2 2+, Hg Cl4 2-'
_chemical_formula_sum            'C4 H14 Cl4 Hg N2'
_chemical_formula_weight         432.56
_chemical_name_systematic
;
Bis-buthanediammoniumchloride tetrachloromercurate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.907(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.082(2)
_cell_length_b                   7.720(5)
_cell_length_c                   7.996(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      10
_cell_volume                     546.5(5)
_computing_cell_refinement
'MACH3 in CAD-4 UNIX Software (Enraf-Nonius, 1998)'
_computing_data_collection       'local software (Huber, 2000)'
_computing_data_reduction        'local software (Huber, 2000)'
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'Image Plate detector'
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Home-made (Huber, 2000) Image Plate'
_diffrn_measurement_method       ω-scan
_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  0.076
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            803
_diffrn_reflns_theta_full        23.60
_diffrn_reflns_theta_max         23.45
_diffrn_reflns_theta_min         3.48
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count no
_diffrn_standards_interval_time  no
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    15.008
_exptl_absorpt_correction_T_max  0.463
_exptl_absorpt_correction_T_min  0.0255
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(local program; Hertlein, 1989)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.464
_refine_diff_density_min         -1.167
_refine_ls_extinction_coef       0.111(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0361
_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/[σ²(Fo²)+(0.1P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                571
_reflns_number_total             741
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ob6139.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C4 H14 Cl4 Hg1 N2'
_cod_database_code               2201545
_cod_database_fobs_code          2201545
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Hg 0.0000 0.0000 0.0000 0.0255(5) Uani d S 1 . . Hg
Cl1 0.2697(3) 0.0551(4) 0.0535(4) 0.0362(9) Uani d . 1 . . Cl
Cl2 -0.0399(3) 0.2326(3) -0.2742(3) 0.0350(9) Uani d . 1 . . Cl
N1 0.2203(12) 0.0275(11) 0.5684(16) 0.045(3) Uani d . 1 . . N
H1A 0.1559 0.0159 0.6367 0.067 Uiso calc . 1 . . H
H1B 0.1799 -0.0175 0.4659 0.067 Uiso calc . 1 . . H
H1C 0.2396 0.1394 0.5568 0.067 Uiso calc . 1 . . H
C1 0.3626(15) -0.0643(18) 0.6443(17) 0.044(3) Uani d . 1 . . C
H1D 0.3391 -0.1785 0.6818 0.053 Uiso calc . 1 . . H
H1E 0.4164 -0.0011 0.7442 0.053 Uiso calc . 1 . . H
C2 0.4633(14) -0.0824(17) 0.5167(14) 0.037(3) Uani d . 1 . . C
H2A 0.5412 -0.1674 0.5600 0.045 Uiso calc . 1 . . H
H2B 0.4032 -0.1259 0.4091 0.045 Uiso calc . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Hg 0.0223(6) 0.0259(6) 0.0291(6) -0.0044(3) 0.0077(3) 0.0002(3)
Cl1 0.0212(17) 0.0314(18) 0.055(2) -0.0034(13) 0.0065(14) 0.0043(15)
Cl2 0.0379(19) 0.0329(18) 0.0371(17) 0.0081(15) 0.0143(14) 0.0138(16)
N1 0.023(6) 0.035(6) 0.084(9) -0.006(4) 0.027(6) -0.014(6)
C1 0.038(9) 0.053(7) 0.047(8) 0.005(7) 0.017(7) 0.009(7)
C2 0.045(8) 0.029(6) 0.042(8) 0.011(6) 0.019(6) 0.007(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Hg Cl1 . 3 180.00(3) ?
Cl1 Hg Cl2 . 3 91.46(10) yes
Cl1 Hg Cl2 3 3 88.54(10) ?
Cl1 Hg Cl2 . . 88.54(10) yes
Cl1 Hg Cl2 3 . 91.46(10) ?
Cl2 Hg Cl2 3 . 180.0 ?
Cl1 Hg Cl2 . 4_566 91.60(10) yes
Cl1 Hg Cl2 3 4_566 88.40(10) ?
Cl2 Hg Cl2 3 4_566 88.90(5) ?
Cl2 Hg Cl2 . 4_566 91.10(5) yes
Cl1 Hg Cl2 . 2_544 88.40(10) ?
Cl1 Hg Cl2 3 2_544 91.60(10) ?
Cl2 Hg Cl2 3 2_544 91.10(5) ?
Cl2 Hg Cl2 . 2_544 88.90(5) ?
Cl2 Hg Cl2 4_566 2_544 180.00(8) ?
Hg Cl2 Hg . 2_554 163.86(13) yes
C1 N1 H1A . . 109.5 no
C1 N1 H1B . . 109.5 no
H1A N1 H1B . . 109.5 no
C1 N1 H1C . . 109.5 no
H1A N1 H1C . . 109.5 no
H1B N1 H1C . . 109.5 no
N1 C1 C2 . . 111.7(10) yes
N1 C1 H1D . . 109.3 no
C2 C1 H1D . . 109.3 no
N1 C1 H1E . . 109.3 no
C2 C1 H1E . . 109.3 no
H1D C1 H1E . . 107.9 no
C2 C2 C1 3_656 . 113.7(14) yes
C2 C2 H2A 3_656 . 108.8 no
C1 C2 H2A . . 108.8 no
C2 C2 H2B 3_656 . 108.8 no
C1 C2 H2B . . 108.8 no
H2A C2 H2B . . 107.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Hg Cl1 . 2.428(3) yes
Hg Cl1 3 2.428(3) ?
Hg Cl2 3 2.794(3) ?
Hg Cl2 . 2.794(3) yes
Hg Cl2 4_566 2.819(3) yes
Hg Cl2 2_544 2.819(3) ?
Cl2 Hg 2_554 2.819(3) ?
N1 C1 . 1.480(17) yes
N1 H1A . 0.8900 no
N1 H1B . 0.8900 no
N1 H1C . 0.8900 no
C1 C2 . 1.521(17) yes
C1 H1D . 0.9700 no
C1 H1E . 0.9700 no
C2 C2 3_656 1.49(3) yes
C2 H2A . 0.9700 no
C2 H2B . 0.9700 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A Cl2 2_545 0.89 2.76 3.432(11) 133 yes
N1 H1B Cl2 3_555 0.89 2.42 3.245(11) 154 yes
N1 H1C Cl1 4_566 0.89 2.38 3.259(9) 172 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 C2 . 3_656 73.1(13) yes
C1 C2 C2 C1 3_656 3_656 -180 yes
