Complexes of HgCl~2~ and HgBr~2~ with nitrilotriacetamide
Skrzypczak-Jankun, Ewa; Smith, Douglas A.; Acta Crystallographica Section C 50 (1994) 1585–1588; doi:10.1107/S0108270193014520

data_2010103
_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