#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/52/2215264.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_2215264
loop_
_publ_author_name
'Song, Ah-Ran'
'Hwang, In-Chul'
'Ha, Kwang'
_publ_section_title
;
 Tetra-μ₃-bromido-tetrakis[trimethylplatinum(IV)]
;
_journal_coeditor_code           SI2029
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2259
_journal_page_last               m2259
_journal_paper_doi               10.1107/S160053680703704X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pt4 Br4 (C H3)12]'
_chemical_formula_moiety         'C12 H36 Br4 Pt4'
_chemical_formula_sum            'C12 H36 Br4 Pt4'
_chemical_formula_weight         1280.41
_chemical_name_systematic
;
Tetra-μ₃-bromido-tetrakis[trimethylplatinum(IV)]
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.681(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8146(12)
_cell_length_b                   14.0793(12)
_cell_length_c                   12.8194(11)
_cell_measurement_reflns_used    2875
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      26.380
_cell_measurement_theta_min      2.524
_cell_volume                     2481.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7252
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    28.916
_exptl_absorpt_correction_T_max  0.099
_exptl_absorpt_correction_T_min  0.053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.367
_refine_diff_density_min         -1.861
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0396P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                2189
_reflns_number_total             2655
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            si2029.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2215264
_cod_database_fobs_code          2215264
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Pt Pt1 0.26473(3) 0.5000 0.04527(4) 0.03258(14) Uani d S 1
Pt Pt2 0.19786(4) 0.5000 0.33920(4) 0.03475(14) Uani d S 1
Pt Pt3 0.42659(2) 0.36035(2) 0.26219(3) 0.03335(12) Uani d . 1
Br Br1 0.45060(8) 0.5000 0.12802(9) 0.0289(3) Uani d S 1
Br Br2 0.38834(9) 0.5000 0.39601(10) 0.0345(3) Uani d S 1
Br Br3 0.23514(6) 0.36904(5) 0.19303(7) 0.0321(2) Uani d . 1
C C1 0.1250(9) 0.5000 -0.0110(14) 0.067(5) Uani d S 1
H H1A 0.1200 0.5000 -0.0870 0.100 Uiso calc SR 1
H H1B 0.0935 0.5563 0.0133 0.100 Uiso calc PR 1
C C2 0.2882(7) 0.3993(7) -0.0637(8) 0.051(3) Uani d . 1
H H2A 0.3563 0.3815 -0.0564 0.077 Uiso calc R 1
H H2B 0.2707 0.4246 -0.1334 0.077 Uiso calc R 1
H H2C 0.2486 0.3439 -0.0530 0.077 Uiso calc R 1
C C3 0.0533(8) 0.5000 0.2947(11) 0.045(3) Uani d S 1
H H3A 0.0180 0.5000 0.3564 0.067 Uiso calc SR 1
H H3B 0.0364 0.4437 0.2532 0.067 Uiso calc PR 1
C C4 0.1728(8) 0.4010(7) 0.4491(8) 0.056(3) Uani d . 1
H H4A 0.1798 0.3379 0.4203 0.084 Uiso calc R 1
H H4B 0.1073 0.4087 0.4690 0.084 Uiso calc R 1
H H4C 0.2192 0.4092 0.5102 0.084 Uiso calc R 1
C C5 0.4531(7) 0.2591(6) 0.1556(8) 0.051(3) Uani d . 1
H H5A 0.4689 0.2892 0.0914 0.076 Uiso calc R 1
H H5B 0.3957 0.2197 0.1408 0.076 Uiso calc R 1
H H5C 0.5072 0.2199 0.1836 0.076 Uiso calc R 1
C C6 0.4019(8) 0.2560(7) 0.3638(8) 0.054(3) Uani d . 1
H H6A 0.3857 0.2836 0.4292 0.081 Uiso calc R 1
H H6B 0.4598 0.2171 0.3769 0.081 Uiso calc R 1
H H6C 0.3482 0.2168 0.3342 0.081 Uiso calc R 1
C C7 0.5703(7) 0.3580(7) 0.3175(9) 0.055(3) Uani d . 1
H H7A 0.5817 0.4026 0.3751 0.082 Uiso calc R 1
H H7B 0.6094 0.3756 0.2618 0.082 Uiso calc R 1
H H7C 0.5880 0.2945 0.3420 0.082 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Br Br -0.2901 2.4595 '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
C1 Pt1 C2 . . 88.1(5)
C1 Pt1 C2 . 6_565 88.1(5)
C2 Pt1 C2 . 6_565 88.1(6)
C1 Pt1 Br1 . . 177.9(5)
C2 Pt1 Br1 . . 93.4(3)
C2 Pt1 Br1 6_565 . 93.4(3)
C1 Pt1 Br3 . 6_565 92.6(4)
C2 Pt1 Br3 . 6_565 178.8(3)
C2 Pt1 Br3 6_565 6_565 92.9(3)
Br1 Pt1 Br3 . 6_565 85.87(3)
C1 Pt1 Br3 . . 92.6(4)
C2 Pt1 Br3 . . 92.9(3)
C2 Pt1 Br3 6_565 . 178.8(3)
Br1 Pt1 Br3 . . 85.87(3)
Br3 Pt1 Br3 6_565 . 86.01(4)
C3 Pt2 C4 . 6_565 87.9(4)
C3 Pt2 C4 . . 87.9(4)
C4 Pt2 C4 6_565 . 86.4(6)
C3 Pt2 Br2 . . 179.5(4)
C4 Pt2 Br2 6_565 . 92.4(3)
C4 Pt2 Br2 . . 92.4(3)
C3 Pt2 Br3 . . 93.1(3)
C4 Pt2 Br3 6_565 . 178.9(3)
C4 Pt2 Br3 . . 94.0(3)
Br2 Pt2 Br3 . . 86.49(3)
C3 Pt2 Br3 . 6_565 93.1(3)
C4 Pt2 Br3 6_565 6_565 94.0(3)
C4 Pt2 Br3 . 6_565 178.9(3)
Br2 Pt2 Br3 . 6_565 86.49(3)
Br3 Pt2 Br3 . 6_565 85.58(4)
C6 Pt3 C5 . . 88.6(4)
C6 Pt3 C7 . . 89.1(4)
C5 Pt3 C7 . . 89.4(4)
C6 Pt3 Br1 . . 177.4(3)
C5 Pt3 Br1 . . 92.4(3)
C7 Pt3 Br1 . . 93.3(3)
C6 Pt3 Br2 . . 93.7(3)
C5 Pt3 Br2 . . 177.3(3)
C7 Pt3 Br2 . . 92.1(3)
Br1 Pt3 Br2 . . 85.24(3)
C6 Pt3 Br3 . . 91.3(3)
C5 Pt3 Br3 . . 92.7(3)
C7 Pt3 Br3 . . 178.0(3)
Br1 Pt3 Br3 . . 86.28(3)
Br2 Pt3 Br3 . . 85.92(3)
Pt3 Br1 Pt3 6_565 . 95.58(4)
Pt3 Br1 Pt1 6_565 . 94.60(3)
Pt3 Br1 Pt1 . . 94.60(3)
Pt2 Br2 Pt3 . 6_565 94.40(3)
Pt2 Br2 Pt3 . . 94.40(3)
Pt3 Br2 Pt3 6_565 . 93.66(4)
Pt1 Br3 Pt3 . . 92.85(3)
Pt1 Br3 Pt2 . . 94.16(3)
Pt3 Br3 Pt2 . . 92.90(3)
Pt1 C1 H1A . . 109.5
Pt1 C1 H1B . . 109.5
H1A C1 H1B . . 109.5
Pt1 C2 H2A . . 109.5
Pt1 C2 H2B . . 109.5
H2A C2 H2B . . 109.5
Pt1 C2 H2C . . 109.5
H2A C2 H2C . . 109.5
H2B C2 H2C . . 109.5
Pt2 C3 H3A . . 109.5
Pt2 C3 H3B . . 109.5
H3A C3 H3B . . 109.5
Pt2 C4 H4A . . 109.5
Pt2 C4 H4B . . 109.5
H4A C4 H4B . . 109.5
Pt2 C4 H4C . . 109.5
H4A C4 H4C . . 109.5
H4B C4 H4C . . 109.5
Pt3 C5 H5A . . 109.5
Pt3 C5 H5B . . 109.5
H5A C5 H5B . . 109.5
Pt3 C5 H5C . . 109.5
H5A C5 H5C . . 109.5
H5B C5 H5C . . 109.5
Pt3 C6 H6A . . 109.5
Pt3 C6 H6B . . 109.5
H6A C6 H6B . . 109.5
Pt3 C6 H6C . . 109.5
H6A C6 H6C . . 109.5
H6B C6 H6C . . 109.5
Pt3 C7 H7A . . 109.5
Pt3 C7 H7B . . 109.5
H7A C7 H7B . . 109.5
Pt3 C7 H7C . . 109.5
H7A C7 H7C . . 109.5
H7B C7 H7C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Pt1 C1 . 1.993(13)
Pt1 C2 . 2.038(9)
Pt1 C2 6_565 2.038(9)
Pt1 Br1 . 2.6794(12)
Pt1 Br3 6_565 2.7034(9)
Pt1 Br3 . 2.7034(9)
Pt2 C3 . 2.021(12)
Pt2 C4 6_565 2.035(9)
Pt2 C4 . 2.035(9)
Pt2 Br2 . 2.6599(13)
Pt2 Br3 . 2.7143(9)
Pt2 Br3 6_565 2.7143(9)
Pt3 C6 . 2.015(8)
Pt3 C5 . 2.034(9)
Pt3 C7 . 2.041(10)
Pt3 Br1 . 2.6546(8)
Pt3 Br2 . 2.6958(9)
Pt3 Br3 . 2.7076(9)
Br1 Pt3 6_565 2.6546(8)
Br2 Pt3 6_565 2.6958(9)
C1 H1A . 0.9700
C1 H1B . 0.9700
C2 H2A . 0.9700
C2 H2B . 0.9700
C2 H2C . 0.9700
C3 H3A . 0.9700
C3 H3B . 0.9700
C4 H4A . 0.9700
C4 H4B . 0.9700
C4 H4C . 0.9700
C5 H5A . 0.9700
C5 H5B . 0.9700
C5 H5C . 0.9700
C6 H6A . 0.9700
C6 H6B . 0.9700
C6 H6C . 0.9700
C7 H7A . 0.9700
C7 H7B . 0.9700
C7 H7C . 0.9700
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
C5 Pt3 Br1 Pt3 . 6_565 -177.2(3)
C7 Pt3 Br1 Pt3 . 6_565 -87.7(3)
Br2 Pt3 Br1 Pt3 . 6_565 4.04(4)
Br3 Pt3 Br1 Pt3 . 6_565 90.25(3)
C5 Pt3 Br1 Pt1 . . 87.7(3)
C7 Pt3 Br1 Pt1 . . 177.2(3)
Br2 Pt3 Br1 Pt1 . . -91.04(3)
Br3 Pt3 Br1 Pt1 . . -4.84(3)
C2 Pt1 Br1 Pt3 . 6_565 176.2(3)
C2 Pt1 Br1 Pt3 6_565 6_565 87.8(3)
Br3 Pt1 Br1 Pt3 6_565 6_565 -4.85(3)
Br3 Pt1 Br1 Pt3 . 6_565 -91.14(3)
C2 Pt1 Br1 Pt3 . . -87.8(3)
C2 Pt1 Br1 Pt3 6_565 . -176.2(3)
Br3 Pt1 Br1 Pt3 6_565 . 91.14(3)
Br3 Pt1 Br1 Pt3 . . 4.85(3)
C4 Pt2 Br2 Pt3 6_565 6_565 -89.7(3)
C4 Pt2 Br2 Pt3 . 6_565 -176.3(3)
Br3 Pt2 Br2 Pt3 . 6_565 89.90(3)
Br3 Pt2 Br2 Pt3 6_565 6_565 4.12(3)
C4 Pt2 Br2 Pt3 6_565 . 176.3(3)
C4 Pt2 Br2 Pt3 . . 89.7(3)
Br3 Pt2 Br2 Pt3 . . -4.12(3)
Br3 Pt2 Br2 Pt3 6_565 . -89.90(3)
C6 Pt3 Br2 Pt2 . . -86.9(3)
C7 Pt3 Br2 Pt2 . . -176.1(3)
Br1 Pt3 Br2 Pt2 . . 90.73(3)
Br3 Pt3 Br2 Pt2 . . 4.13(3)
C6 Pt3 Br2 Pt3 . 6_565 178.4(3)
C7 Pt3 Br2 Pt3 . 6_565 89.2(3)
Br1 Pt3 Br2 Pt3 . 6_565 -3.97(4)
Br3 Pt3 Br2 Pt3 . 6_565 -90.57(3)
C1 Pt1 Br3 Pt3 . . 176.7(4)
C2 Pt1 Br3 Pt3 . . 88.5(3)
Br1 Pt1 Br3 Pt3 . . -4.74(2)
Br3 Pt1 Br3 Pt3 6_565 . -90.88(3)
C1 Pt1 Br3 Pt2 . . -90.2(4)
C2 Pt1 Br3 Pt2 . . -178.4(3)
Br1 Pt1 Br3 Pt2 . . 88.37(3)
Br3 Pt1 Br3 Pt2 6_565 . 2.23(4)
C6 Pt3 Br3 Pt1 . . -176.1(3)
C5 Pt3 Br3 Pt1 . . -87.4(3)
Br1 Pt3 Br3 Pt1 . . 4.79(3)
Br2 Pt3 Br3 Pt1 . . 90.27(3)
C6 Pt3 Br3 Pt2 . . 89.6(3)
C5 Pt3 Br3 Pt2 . . 178.2(3)
Br1 Pt3 Br3 Pt2 . . -89.53(3)
Br2 Pt3 Br3 Pt2 . . -4.04(3)
C3 Pt2 Br3 Pt1 . . 90.7(3)
C4 Pt2 Br3 Pt1 . . 178.8(3)
Br2 Pt2 Br3 Pt1 . . -88.97(3)
Br3 Pt2 Br3 Pt1 6_565 . -2.23(4)
C3 Pt2 Br3 Pt3 . . -176.2(3)
C4 Pt2 Br3 Pt3 . . -88.1(3)
Br2 Pt2 Br3 Pt3 . . 4.10(3)
Br3 Pt2 Br3 Pt3 6_565 . 90.84(3)
