#------------------------------------------------------------------------------
#$Date: 2017-01-29 13:26:36 +0100 (Sun 29 de Jan de 2017) $
#$Revision: 191061 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/01/2010103.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_2010103
loop_
_publ_author_name
'Skrzypczak-Jankun, Ewa'
'Smith, Douglas A.'
_publ_section_title
;
 Complexes of HgCl~2~ and HgBr~2~ with nitrilotriacetamide
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1585
_journal_page_last               1588
_journal_paper_doi               10.1107/S0108270193014520
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     N(CH~2~CONH~2~)~3~,HgBr~2~
_chemical_formula_sum            'C6 H12 Br2 Hg N4 O3'
_chemical_formula_weight         548.60
_chemical_name_systematic
;
nitrilotriacetamide : mercury (II) bromide
;
_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_type_scat_source           IntTabIV
_cell_angle_alpha                78.94(3)
_cell_angle_beta                 78.81(2)
_cell_angle_gamma                64.92(2)
_cell_formula_units_Z            2.00
_cell_length_a                   8.135(2)
_cell_length_b                   8.558(3)
_cell_length_c                   10.337(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     634.5(3)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1977)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS_MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'MolEN CIF (Fair, 1990)'
_computing_structure_refinement  'LSFM_MolEN (Fair, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2627
_diffrn_reflns_theta_max         25.97
_diffrn_standards_decay_%        -0.30
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    18.37
_exptl_absorpt_correction_T_max  0.9971
_exptl_absorpt_correction_T_min  0.1447
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.87
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.8(4)
_refine_diff_density_min         -0.8(4)
_refine_ls_extinction_coef       1.5
_refine_ls_extinction_method     'isotropic (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_obs   2.24
_refine_ls_hydrogen_treatment    riding
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2244
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4F~o~^2^/[\s^2^(F~o~^2^) + 0.00148 F~o~^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.060
_reflns_number_observed          2244
_reflns_number_total             2481
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ha1073.cif
_cod_data_source_block           HgBr2
_cod_depositor_comments
;
 Moving the _geom_angle_site_symmetry_1, _geom_angle_site_symmetry_3,
 _geom_angle and _geom_angle_publ_flag data items into the main
 _geom_angle loop. The _geom_angle_site_symmetry_1, _geom_angle_site_symmetry_3
 data items had some extra values that were removed.

 Antanas Vaitkus,
 2017-01-29

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-29

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/[\s^2^(F~o~^2^) +
0.00148 F~o~^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^) + 0.00148 F~o~^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        635.0(10)
_cod_database_code               2010103
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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 0.03560(10) 0.02550(10) 0.0277(2) -0.00950(10) -0.00700(10) -0.00150(10)
Br1 0.0821(6) 0.0248(4) 0.0384(5) -0.0120(4) -0.0227(5) 0.0010(3)
Br2 0.0338(4) 0.0480(5) 0.0296(5) -0.0035(4) -0.0050(4) 0.0046(4)
O1 0.032(2) 0.033(2) 0.050(4) -0.017(2) 0.003(3) -0.011(2)
O2 0.056(3) 0.047(2) 0.035(3) -0.035(2) -0.003(3) -0.008(2)
O3 0.032(3) 0.034(2) 0.044(4) -0.015(2) 0.010(3) -0.013(2)
N 0.025(3) 0.026(2) 0.008(3) -0.011(2) 0.000(2) 0.000(2)
N1 0.033(3) 0.040(3) 0.045(4) -0.019(2) 0.007(3) -0.017(3)
N2 0.057(4) 0.048(3) 0.027(4) -0.031(2) 0.000(3) -0.011(3)
N3 0.033(3) 0.053(3) 0.056(5) -0.025(2) 0.006(3) -0.021(3)
C1 0.025(3) 0.027(3) 0.032(4) -0.010(2) -0.002(3) -0.006(3)
C2 0.023(3) 0.028(3) 0.020(4) -0.013(2) 0.001(3) -0.005(3)
C3 0.024(3) 0.021(3) 0.033(5) -0.009(2) 0.003(3) -0.002(3)
C4 0.027(3) 0.031(3) 0.023(4) -0.016(2) 0.000(3) -0.002(3)
C5 0.029(3) 0.031(3) 0.027(4) -0.013(2) -0.006(3) -0.008(3)
C6 0.026(3) 0.031(3) 0.019(4) -0.013(2) 0.001(3) 0.001(3)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_calc_flag
Hg Hg 0.23344(4) 0.01951(4) 0.12190(3) ?
Br1 Br 0.4015(2) -0.26770(10) 0.23800(10) ?
Br2 Br 0.03800(10) 0.24050(10) -0.03710(10) ?
O1 O -0.0759(8) 0.1051(7) 0.3252(7) ?
O2 O 0.3369(9) 0.3337(8) 0.4848(7) ?
O3 O 0.5152(8) 0.0954(8) 0.1118(7) ?
N N 0.1901(8) 0.2383(8) 0.2813(6) ?
N1 N -0.2860(10) 0.3410(10) 0.4153(8) ?
N2 N 0.2250(10) 0.1600(10) 0.6295(8) ?
N3 N 0.5930(10) 0.3140(10) 0.1250(10) ?
C1 C -0.0010(10) 0.3510(10) 0.3150(9) ?
C2 C 0.2750(10) 0.1269(9) 0.3976(8) ?
C3 C 0.2850(10) 0.3483(9) 0.2044(9) ?
C4 C -0.1230(10) 0.2510(10) 0.3534(9) ?
C5 C 0.2800(10) 0.2180(10) 0.5085(9) ?
C6 C 0.4760(10) 0.2380(10) 0.1453(9) ?
HC11 H -0.0356 0.4144 0.2317 calc
HC12 H -0.0271 0.4203 0.3860 calc
HC21 H 0.3746 0.0757 0.3553 calc
HC22 H 0.2198 0.0759 0.4070 calc
HC31 H 0.2922 0.4093 0.3012 calc
HC32 H 0.2053 0.4098 0.1265 calc
HN11 H -0.3008 0.4263 0.4397 calc
HN12 H -0.3880 0.3142 0.4253 calc
HN21 H 0.2103 0.0420 0.6678 calc
HN22 H 0.2358 0.1892 -0.2822 calc
HN31 H 0.5300 -0.5652 0.1403 calc
HN32 H -0.3066 0.2840 0.0650 calc
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
C1 N C2 . . 112.6(6) yes
C1 N C3 . . 108.0(7) yes
C2 N C3 . . 114.9(7) yes
N C1 C4 . . 112.6(6) yes
N C2 C5 . . 116.8(6) yes
N C3 C6 . . 111.1(6) yes
C1 C4 N1 . . 113.5(8) yes
C2 C5 N2 . . 115.4(9) yes
C3 C6 N3 . . 114.2(8) yes
C1 C4 O1 . . 122.7(7) yes
C2 C5 O2 . . 121.0(8) yes
C3 C6 O3 . . 122.4(9) yes
N1 C4 O1 . . 123.7(9) yes
N2 C5 O2 . . 123.5(9) yes
N3 C6 O3 . . 123.3(7) yes
Hg N C1 . . 112.6(6) yes
Hg N C2 . . 103.9(5) yes
Hg N C3 . . 104.5(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N C1 1.450(10) yes
N C2 1.470(10) yes
N C3 1.480(10) yes
C1 C4 1.510(10) yes
C2 C5 1.520(10) yes
C3 C6 1.510(10) yes
O1 C4 1.220(10) yes
O2 C5 1.230(10) yes
O3 C6 1.230(10) yes
N1 C4 1.330(10) yes
N2 C5 1.320(10) yes
N3 C6 1.330(10) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Hg Br1 2.4510(10) . yes
Hg Br2 2.4650(10) . yes
Hg N 2.597(7) . yes
Hg O1 2.874(6) . yes
Hg O3 2.613(7) . yes
Hg O3 2.877(7) 2_655 yes
Hg N3 3.825(9) 2_655 yes
Hg Br2 4.0330(10) 2_555 yes
N2 O1 2.923(10) 2_556 yes
N1 O2 2.992(11) 2_566 yes
N1 O2 3.036(11) 1_455 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
_geom_torsion_publ_flag
Br1 Hg N C1 -123.5(5) no
Br1 Hg N C2 -1.3(5) no
Br1 Hg N C3 119.5(5) no
Br2 Hg N C1 49.3(5) no
Br2 Hg N C2 171.4(5) no
Br2 Hg N C3 -67.8(5) no
