Bis(2-chloro-1<i>H</i>-imidazol-3-ium) Hexachloroplatinate(IV), (C~3~H~4~ClN~2~)~2~[PtCl~6~]
Giovanni Valle; Renato Ettorre; Acta Crystallographica Section C 54 (1998) 448–449; doi:10.1107/S0108270197015965

data_2007184
_publ_section_title
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 Bis(2-chloro-1<i>H</i>-imidazol-3-ium) Hexachloroplatinate(IV),
 (C~3~H~4~ClN~2~)~2~[PtCl~6~]
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              448
_journal_page_last               449
_journal_paper_doi               10.1107/S0108270197015965
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C3 H4 Cl1 N2)2 [Pt Cl6]'
_chemical_formula_sum            'C6 H8 Cl8 N4 Pt'
_chemical_formula_weight         614.85
_chemical_name_systematic
;
Bis (2-chloroimidazolium) hexachloroplatinate(IV)
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5960(10)
_cell_length_b                   15.530(2)
_cell_length_c                   6.9660(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7
_cell_volume                     821.75(19)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program (Zanotti, 1983)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL93 and PARST83 (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1076
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         2.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.827
_exptl_absorpt_correction_T_max  0.253
_exptl_absorpt_correction_T_min  0.191
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         '1.82 e \%A^-3^ (<1.3\%A from Pt)'
_refine_diff_density_min         '-3.05 e \%A^-3^ (<1.3\%A from Pt)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.283
_refine_ls_goodness_of_fit_obs   1.329
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.283
_refine_ls_restrained_S_obs      1.329
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_obs          .041
_refine_ls_shift/esd_max         -0.015
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0673P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.106
_refine_ls_wR_factor_obs         .101
_reflns_number_observed          918
_reflns_number_total             1076
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1347.cif
_cod_data_source_block           default
_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^)+(0.0673P)^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^)+(0.0673P)^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_cell_volume        821.8(2)
_cod_database_code               2007184