1,3-Propanediammonium Tetrachloromercurate
Spengler, Roland; Zouari, Ridha; Zimmermann, Helmuth; Ben Salah, Abdelhamid; Burzlaff, Hans; Acta Crystallographica Section C 54 (1998) 1628–1631; doi:10.1107/S0108270198008282

data_2007832
_publ_section_title
;
 1,3-Propanediammonium Tetrachloromercurate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1628
_journal_page_last               1631
_journal_paper_doi               10.1107/S0108270198008282
_journal_volume                  54
_journal_year                    1998
_chemical_formula_structural     '(NH3 C3H6 NH3) HgCl4'
_chemical_formula_sum            'C3 H12 Cl4 Hg N2'
_chemical_formula_weight         418.54
_chemical_name_systematic
;
1,3-Propanediammonium Tetrachloromercurate
;
_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
International_Tables_Vol_C_Tables_4.6.2.8_and_6.1.1.4
_cell_angle_alpha                68.110(10)
_cell_angle_beta                 72.900(10)
_cell_angle_gamma                87.940(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7880(10)
_cell_length_b                   7.7960(10)
_cell_length_c                   9.4570(10)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    292
_cell_measurement_theta_max      9.4
_cell_measurement_theta_min      7.2
_cell_volume                     507.47(12)
_computing_cell_refinement       'local software'
_computing_data_collection       'local software (Gomm, 1993)'
_computing_data_reduction        'local software'
_computing_molecular_graphics    CRYSTAN
_computing_publication_material  CRYSTAN
_computing_structure_refinement  CRYSTAN
_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\a'
_diffrn_radiation_wavelength     0.70926
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.021
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1924
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        0.9
_diffrn_standards_interval_count 200
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    16.169
_exptl_absorpt_correction_T_max  0.155
_exptl_absorpt_correction_T_min  0.018
_exptl_absorpt_correction_type   'Gaussian integration (Busing & Levy, 1957)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.739
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.390(10)
_exptl_crystal_size_mid          0.220(10)
_exptl_crystal_size_min          0.050(10)
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.90
_refine_ls_extinction_coef       ' 1424(0)'
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.12
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1800
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/su_max          0.02
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/ [\s^2^(Fsqd~obs~)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.071
_refine_ls_wR_factor_obs         0.048
_reflns_number_gt                1804
_reflns_number_total             1804
_reflns_threshold_expression     'refl_observed_if_Fsqd_>_ 0'
_cod_data_source_file            jz1287.cif
_cod_data_source_block           jz1287
_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~)] ' 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~)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        507.50(10)
_cod_original_formula_sum        '(C3 H12 N2) [Hg Cl4]'
_cod_database_code               2007832