Redetermination of Bis(1,2-ethanediammonium) Dichloride Tetrachloromercurate(II)
Spengler, Roland; Zouari, Ridha; Ben Salah, Abdelhamid; Zimmermann, Helmuth; Burzlaff, Hans; Acta Crystallographica Section C 54 (1998) IUC9800034–; doi:10.1107/S0108270198099491

data_2007559
_publ_section_title
;
 Redetermination of Bis(1,2-ethanediammonium) Dichloride
 Tetrachloromercurate(II)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800034
_journal_paper_doi               10.1107/S0108270198099491
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '(C2 H10 N2 )2  Cl2 [Hg Cl4 ]'
_chemical_formula_structural     '[(NH3 C2H4 NH3) Cl]2 HgCl4'
_chemical_formula_sum            'C4 H20 Cl6 Hg N4'
_chemical_formula_weight         537.54
_chemical_name_systematic
;
Bis-ethanediammoniumchloride tetrachloromercurate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_type_scat_source
International_Tables_Vol_C_Tables_4.6.2.8_and_6.1.1.4
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7990(10)
_cell_length_b                   19.842(2)
_cell_length_c                   6.0790(10)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    292
_cell_measurement_theta_max      16.7
_cell_measurement_theta_min      15.3
_cell_volume                     1543.8(3)
_computing_cell_refinement       'local software (Gomm, 1993)'
_computing_data_collection       'local software (Gomm, 1993)'
_computing_data_reduction        'local software (Gomm, 1993)'
_computing_molecular_graphics    'CRYSTAN (Burzlaff & Rothammel, 1988)'
_computing_publication_material  'CRYSTAN (Burzlaff & Rothammel, 1988)'
_computing_structure_refinement  'CRYSTAN (Spengler & Zimmermann, 1998)'
_computing_structure_solution    'CRYSTAN (Burzlaff & Rothammel, 1988)'
_diffrn_ambient_temperature      292
_diffrn_measurement_device_type
'rebuilt Philips PW1100 diffractometer (Gomm, 1993)'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-Ray Tube'
_diffrn_radiation_type           'Mo K\a1'
_diffrn_radiation_wavelength     .70926
_diffrn_reflns_av_R_equivalents  .0524
_diffrn_reflns_av_sigmaI/netI    .0264
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6031
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         .0
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_count 200
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    10.999
_exptl_absorpt_correction_T_max  .195
_exptl_absorpt_correction_T_min  .132
_exptl_absorpt_correction_type   'Gaussian integration (Busing & Levy, 1957)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.313
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          .560(7)
_exptl_crystal_size_mid          .377(7)
_exptl_crystal_size_min          .194(7)
_refine_diff_density_max         0.96
_refine_diff_density_min         -1.60
_refine_ls_extinction_coef       151.(4)*10^2^
_refine_ls_extinction_method     'Larson (1970) extinction refinement'
_refine_ls_goodness_of_fit_obs   .97
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         1402
_refine_ls_R_factor_obs          .040
_refine_ls_shift/su_max          .00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/ (\s^2^(Fsqd~obs~)+0.005*Fsqd~obs~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .052
_reflns_number_gt                1402
_reflns_number_total             1402
_reflns_threshold_expression     'refl_observed_if_Fsqd>_ .0_sigma(Fsqd)'
_cod_data_source_file            qb0047.cif
_cod_data_source_block           hgc2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 1/
(\s^2^(Fsqd~obs~)+0.005*Fsqd~obs~) ' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/ (\s^2^(Fsqd~obs~)+0.005*Fsqd~obs~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007559