(Hexamethylenetetramine)diiodomercury(II), HgI~2~.hmt
Svensson, P. H.; Bengtsson-Kloo, L. A.; Stegemann, H.; Acta Crystallographica Section C 51 (1995) 2289–2292; doi:10.1107/S0108270195005567

data_2004192
_publ_contact_author
;
  Dr. L. A. Bengtsson
 Chemical Center
 University of Lund
 P.O.124
 S - 22100 Lund
 Sweden
;
_publ_section_title
;
 (Hexamethylenetetramine)diiodomercury(II), HgI~2~.hmt
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2289
_journal_page_last               2292
_journal_paper_doi               10.1107/S0108270195005567
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C6 H12 N4, Hg1 I2'
_chemical_formula_sum            'C6 H12 Hg I2 N4'
_chemical_formula_weight         594.59
_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'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.416(1)
_cell_length_b                   6.391(1)
_cell_length_c                   15.552(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.74
_cell_measurement_theta_min      16.56
_cell_volume                     1234.1(3)
_computing_cell_refinement       'CELDIM CAD-4 software'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
'PROCESS TEXSAN (Molecular Structure Corporation, 1993)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'LS TEXSAN'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7109
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1586
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        0.66
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    17.478
_exptl_absorpt_correction_T_max  0.560
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa_analytical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.200
_exptl_crystal_description       'needle shaped'
_exptl_crystal_F_000             1048.00
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.79
_refine_diff_density_min         -1.25
_refine_ls_extinction_coef       2.28353
_refine_ls_extinction_method     Zachariasen_(1968)_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   2.070
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         864
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0335
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0344
_reflns_number_observed          864
_reflns_number_total             1586
_reflns_observed_criterion       I>3\s(I)'
_cod_data_source_file            na1153.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)]' 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^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1234.1(2)
_cod_original_formula_sum        'C6 H12 I2 Hg1 N4'
_cod_database_code               2004192