#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/71/2007184.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2007184 loop_ _publ_author_name 'Giovanni Valle' 'Renato Ettorre' _publ_section_title ; Bis(2-chloro-1H-imidazol-3-ium) Hexachloroplatinate(IV), (C~3~H~4~ClN~2~)~2~[PtCl~6~] ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 448 _journal_page_last 449 _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_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0673P)^2^] where P = (Fo^2^+2Fc^2^)/3' _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) _[local]_cod_data_source_file mu1347.cif _[local]_cod_data_source_block default _cod_original_cell_volume 821.8(2) _cod_database_code 2007184 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, z+1/2' '-x, -y, -z' 'x, y, -z' '-x-1/2, y-1/2, -z-1/2' 'x-1/2, -y-1/2, -z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol Pt 0 0 .5 .0260(2) Uani d S 1 . Pt Cl11 -.2011(2) .03781(8) .2642(2) .0410(3) Uani d . 1 . Cl Cl12 -.1139(2) -.13918(11) .5000 .0385(4) Uani d S 1 . Cl Cl2 .0512(4) -.3695(2) .5000 .0610(7) Uani d S 1 . Cl N1 .3991(9) -.3520(4) .5000 .046(2) Uani d S 1 . N C5 .5245(11) -.2872(8) .5000 .047(2) Uani d S 1 . C C2 .2438(10) -.3162(5) .5000 .037(2) Uani d S 1 . C N3 .2619(10) -.2335(5) .5000 .057(2) Uani d S 1 . N C4 .4368(13) -.2125(6) .5000 .046(2) Uani d S 1 . C H1 .4215 -.4056 .5000 .06(3) Uiso d S 1 . H H5 .6454 -.2943 .5000 .05(3) Uiso d S 1 . H H3 .1776 -.1969 .5000 .06(3) Uiso d S 1 . H H4 .4826 -.1575 .5000 .08(5) Uiso d S 1 . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt .0205(3) .0213(2) .0362(3) .00046(11) .000 .000 Cl11 .0367(6) .0382(7) .0480(7) .0025(5) -.0135(6) .0032(6) Cl12 .0308(8) .0263(8) .0584(11) -.0039(7) .000 .000 Cl2 .0358(10) .0494(13) .098(2) -.0050(11) .000 .000 N1 .042(4) .029(3) .066(5) .005(3) .000 .000 C5 .040(4) .037(5) .063(7) .006(4) .000 .000 C2 .039(4) .035(4) .038(4) .004(3) .000 .000 N3 .037(4) .035(3) .099(6) .009(3) .000 .000 C4 .044(5) .036(5) .059(6) .001(4) .000 .000 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pt Cl11 . 2.3190(10) yes Pt Cl11 2 2.3190(10) ? Pt Cl11 5_556 2.3190(10) ? Pt Cl11 6_556 2.3190(10) ? Pt Cl12 . 2.328(2) yes Pt Cl12 5_556 2.328(2) ? Cl2 C2 . 1.681(8) yes N1 C2 . 1.305(10) yes N1 C5 . 1.385(13) yes C5 C4 . 1.338(14) yes C2 N3 . 1.292(10) yes N3 C4 . 1.368(12) yes loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Cl11 Pt Cl11 . 2 89.80(7) yes Cl11 Pt Cl11 . 5_556 180.0 ? Cl11 Pt Cl11 2 5_556 90.20(7) ? Cl11 Pt Cl11 . 6_556 90.20(7) ? Cl11 Pt Cl11 2 6_556 180.0 ? Cl11 Pt Cl11 5_556 6_556 89.80(7) ? Cl11 Pt Cl12 . . 89.44(5) yes Cl11 Pt Cl12 2 . 90.56(5) ? Cl11 Pt Cl12 5_556 . 90.56(5) ? Cl11 Pt Cl12 6_556 . 89.44(5) ? Cl11 Pt Cl12 . 5_556 90.56(5) ? Cl11 Pt Cl12 2 5_556 89.44(5) ? Cl11 Pt Cl12 5_556 5_556 89.44(5) ? Cl11 Pt Cl12 6_556 5_556 90.56(5) ? Cl12 Pt Cl12 . 5_556 180.0 ? C2 N1 C5 . . 108.2(7) yes C4 C5 N1 . . 106.7(8) yes N3 C2 N1 . . 109.1(8) yes N3 C2 Cl2 . . 125.6(7) yes N1 C2 Cl2 . . 125.2(6) yes C2 N3 C4 . . 109.9(7) yes C5 C4 N3 . . 106.1(8) yes