Poly{guanidinium bis[dichloromercury(II)]-μ~4~-chloro}
Kubicki, Maciej; Szafrański, Marek; Acta Crystallographica Section C 53 (1997) 1558–1561; doi:10.1107/S0108270197007944

data_2006712
_publ_section_title
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 Poly{guanidinium bis[dichloromercury(II)]-\m~4~-chloro}
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1558
_journal_page_last               1561
_journal_paper_doi               10.1107/S0108270197007944
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '(C1 H6 N3) [Hg2 Cl5]'
_chemical_formula_moiety         '(C1 H6 N3 +),(Cl5 Hg2 -) '
_chemical_formula_sum            'C H6 Cl5 Hg2 N3'
_chemical_formula_weight         638.52
_chemical_name_systematic
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Guanidinium bis[dichloromercury(II)]chloride,
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.0367(10)
_cell_length_b                   14.956(3)
_cell_length_c                   18.404(3)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.28
_cell_measurement_theta_min      4.30
_cell_volume                     1111.1(4)
_computing_cell_refinement       'Kuma KM-4 Users Guide'
_computing_data_collection
'Kuma KM-4 Users Guide (Kuma Diffraction, 1991)'
_computing_data_reduction        'Kuma KM-4 Users Guide'
_computing_molecular_graphics    'Stereochemical Workstation (Siemens, 1989)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Kuma KM-4 four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            938
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    28.751
_exptl_absorpt_correction_T_max  0.100
_exptl_absorpt_correction_T_min  0.041
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.46
_refine_diff_density_min         -3.28
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.18(6)
_refine_ls_extinction_coef       0.0023(5)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.087
_refine_ls_goodness_of_fit_obs   1.134
_refine_ls_hydrogen_treatment
'H-atom parameters constrained to parent site'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_restrained_S_obs      1.134
_refine_ls_R_factor_all          0.077
_refine_ls_R_factor_obs          .062
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1404P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.188
_refine_ls_wR_factor_obs         .165
_reflns_number_gt                752
_reflns_number_total             938
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na1294.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1404P)^2^] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1404P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'C1 H6 Cl5 Hg2 N3'
_cod_database_code               2006712