#------------------------------------------------------------------------------
#$Date: 2016-02-20 21:30:07 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/74/2227419.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2227419
loop_
_publ_author_name
'Ha, Kwang'
_publ_section_title
;
 (2,2'-Bipyridine-κ²N,N')tetrabromidoplatinum(IV)
;
_journal_coeditor_code           FJ2332
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1213
_journal_paper_doi               10.1107/S1600536810034793
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pt Br4 (C10 H8 N2)]'
_chemical_formula_moiety         'C10 H8 Br4 N2 Pt'
_chemical_formula_sum            'C10 H8 Br4 N2 Pt'
_chemical_formula_weight         670.91
_chemical_name_systematic
;
(2,2'-Bipyridine-κ²N,N')tetrabromidoplatinum(IV)
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.940(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3146(7)
_cell_length_b                   6.9010(5)
_cell_length_c                   12.5873(10)
_cell_measurement_reflns_used    3381
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.68
_cell_volume                     703.91(10)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4282
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.298
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.461956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.688
_refine_diff_density_min         -1.659
_refine_ls_abs_structure_details 'Flack (1983), 714 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.004(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2257
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0057P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0531
_reflns_number_gt                2128
_reflns_number_total             2257
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2332.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               2227419
_cod_database_fobs_code          2227419
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z+1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt1 0.05995(4) 0.30254(5) 0.15692(3) 0.01371(9) Uani d . 1 . .
Br Br1 -0.17951(12) 0.09180(15) 0.14380(8) 0.0242(2) Uani d . 1 . .
Br Br2 -0.05252(13) 0.51205(15) 0.27909(8) 0.0237(2) Uani d . 1 . .
Br Br3 0.21931(13) 0.12002(14) 0.31519(8) 0.0232(2) Uani d . 1 . .
Br Br4 -0.08910(13) 0.48563(15) -0.00258(8) 0.0239(2) Uani d . 1 . .
N N1 0.2650(9) 0.4685(11) 0.1594(6) 0.0155(18) Uani d . 1 . .
N N2 0.1677(10) 0.1400(11) 0.0559(6) 0.0159(18) Uani d . 1 . .
C C1 0.3042(12) 0.6354(13) 0.2127(8) 0.018(2) Uani d . 1 . .
H H1 0.2326 0.6863 0.2550 0.021 Uiso calc R 1 . .
C C2 0.4468(14) 0.7363(14) 0.2081(9) 0.028(3) Uani d . 1 . .
H H2 0.4746 0.8531 0.2479 0.034 Uiso calc R 1 . .
C C3 0.5471(16) 0.6627(13) 0.1441(11) 0.024(2) Uani d . 1 . .
H H3 0.6445 0.7304 0.1389 0.029 Uiso calc R 1 . .
C C4 0.5072(13) 0.4909(15) 0.0873(9) 0.024(2) Uani d . 1 . .
H H4 0.5768 0.4401 0.0436 0.029 Uiso calc R 1 . .
C C5 0.3659(11) 0.3954(14) 0.0951(8) 0.018(2) Uani d . 1 . .
C C6 0.3148(12) 0.2147(15) 0.0401(8) 0.019(2) Uani d . 1 . .
C C7 0.4026(14) 0.1139(14) -0.0252(8) 0.024(2) Uani d . 1 . .
H H7 0.5045 0.1630 -0.0360 0.029 Uiso calc R 1 . .
C C8 0.3388(13) -0.0589(14) -0.0740(8) 0.023(2) Uani d . 1 . .
H H8 0.3975 -0.1291 -0.1182 0.027 Uiso calc R 1 . .
C C9 0.1902(13) -0.1282(15) -0.0583(8) 0.027(2) Uani d . 1 . .
H H9 0.1453 -0.2448 -0.0928 0.032 Uiso calc R 1 . .
C C10 0.1068(12) -0.0280(13) 0.0075(8) 0.021(2) Uani d . 1 . .
H H10 0.0055 -0.0774 0.0190 0.025 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'
N N 0.0061 0.0033 '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
N2 Pt1 N1 . . 80.6(3) ?
N2 Pt1 Br1 . . 95.5(2) ?
N1 Pt1 Br1 . . 176.0(2) ?
N2 Pt1 Br2 . . 176.0(2) ?
N1 Pt1 Br2 . . 95.4(2) ?
Br1 Pt1 Br2 . . 88.50(4) ?
N2 Pt1 Br4 . . 89.1(2) ?
N1 Pt1 Br4 . . 89.5(2) ?
Br1 Pt1 Br4 . . 89.80(4) ?
Br2 Pt1 Br4 . . 90.91(4) ?
N2 Pt1 Br3 . . 89.5(2) ?
N1 Pt1 Br3 . . 88.8(2) ?
Br1 Pt1 Br3 . . 91.88(4) ?
Br2 Pt1 Br3 . . 90.34(4) ?
Br4 Pt1 Br3 . . 177.93(4) ?
C1 N1 C5 . . 119.7(8) ?
C1 N1 Pt1 . . 126.7(6) ?
C5 N1 Pt1 . . 113.5(6) ?
C10 N2 C6 . . 120.5(8) ?
C10 N2 Pt1 . . 125.3(6) ?
C6 N2 Pt1 . . 114.2(6) ?
N1 C1 C2 . . 121.7(9) ?
N1 C1 H1 . . 119.1 ?
C2 C1 H1 . . 119.1 ?
C3 C2 C1 . . 118.3(10) ?
C3 C2 H2 . . 120.9 ?
C1 C2 H2 . . 120.9 ?
C2 C3 C4 . . 120.7(11) ?
C2 C3 H3 . . 119.7 ?
C4 C3 H3 . . 119.7 ?
C5 C4 C3 . . 119.0(10) ?
C5 C4 H4 . . 120.5 ?
C3 C4 H4 . . 120.5 ?
C4 C5 N1 . . 120.6(9) ?
C4 C5 C6 . . 123.1(9) ?
N1 C5 C6 . . 116.3(8) ?
N2 C6 C7 . . 119.6(9) ?
N2 C6 C5 . . 115.4(8) ?
C7 C6 C5 . . 125.0(9) ?
C8 C7 C6 . . 119.2(10) ?
C8 C7 H7 . . 120.4 ?
C6 C7 H7 . . 120.4 ?
C9 C8 C7 . . 119.9(9) ?
C9 C8 H8 . . 120.0 ?
C7 C8 H8 . . 120.0 ?
C10 C9 C8 . . 119.9(9) ?
C10 C9 H9 . . 120.0 ?
C8 C9 H9 . . 120.0 ?
N2 C10 C9 . . 120.8(9) ?
N2 C10 H10 . . 119.6 ?
C9 C10 H10 . . 119.6 ?
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
Pt1 N2 . 2.046(7) yes
Pt1 N1 . 2.048(7) yes
Pt1 Br1 . 2.4412(10) yes
Pt1 Br2 . 2.4442(10) yes
Pt1 Br4 . 2.4595(11) yes
Pt1 Br3 . 2.4756(11) yes
N1 C1 . 1.336(11) ?
N1 C5 . 1.385(11) ?
N2 C10 . 1.354(11) ?
N2 C6 . 1.382(12) ?
C1 C2 . 1.387(14) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.380(17) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.386(14) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.370(13) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.443(14) ?
C6 C7 . 1.401(13) ?
C7 C8 . 1.391(14) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.380(14) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.379(13) ?
C9 H9 . 0.9500 ?
C10 H10 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C1 H1 Br2 . 0.95 2.73 3.366(9) 125
C3 H3 Br1 1_665 0.95 2.89 3.734(10) 149
C10 H10 Br1 . 0.95 2.70 3.335(9) 125
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 Pt1 N1 C1 . . . . 178.8(8) ?
Br2 Pt1 N1 C1 . . . . -1.2(8) ?
Br4 Pt1 N1 C1 . . . . 89.6(8) ?
Br3 Pt1 N1 C1 . . . . -91.5(8) ?
N2 Pt1 N1 C5 . . . . 0.8(6) ?
Br2 Pt1 N1 C5 . . . . -179.3(6) ?
Br4 Pt1 N1 C5 . . . . -88.4(6) ?
Br3 Pt1 N1 C5 . . . . 90.5(6) ?
N1 Pt1 N2 C10 . . . . 179.6(9) ?
Br1 Pt1 N2 C10 . . . . -1.1(9) ?
Br4 Pt1 N2 C10 . . . . -90.8(8) ?
Br3 Pt1 N2 C10 . . . . 90.7(8) ?
N1 Pt1 N2 C6 . . . . 0.3(6) ?
Br1 Pt1 N2 C6 . . . . 179.6(6) ?
Br4 Pt1 N2 C6 . . . . 89.9(6) ?
Br3 Pt1 N2 C6 . . . . -88.6(6) ?
C5 N1 C1 C2 . . . . -1.8(14) ?
Pt1 N1 C1 C2 . . . . -179.7(7) ?
N1 C1 C2 C3 . . . . 1.6(16) ?
C1 C2 C3 C4 . . . . -0.9(17) ?
C2 C3 C4 C5 . . . . 0.3(17) ?
C3 C4 C5 N1 . . . . -0.4(16) ?
C3 C4 C5 C6 . . . . -179.3(10) ?
C1 N1 C5 C4 . . . . 1.1(14) ?
Pt1 N1 C5 C4 . . . . 179.3(8) ?
C1 N1 C5 C6 . . . . -179.9(9) ?
Pt1 N1 C5 C6 . . . . -1.7(11) ?
C10 N2 C6 C7 . . . . -0.9(14) ?
Pt1 N2 C6 C7 . . . . 178.4(7) ?
C10 N2 C6 C5 . . . . 179.4(9) ?
Pt1 N2 C6 C5 . . . . -1.3(11) ?
C4 C5 C6 N2 . . . . -179.1(9) ?
N1 C5 C6 N2 . . . . 2.0(13) ?
C4 C5 C6 C7 . . . . 1.3(16) ?
N1 C5 C6 C7 . . . . -177.6(9) ?
N2 C6 C7 C8 . . . . 0.7(14) ?
C5 C6 C7 C8 . . . . -179.7(10) ?
C6 C7 C8 C9 . . . . 0.4(15) ?
C7 C8 C9 C10 . . . . -1.3(16) ?
C6 N2 C10 C9 . . . . 0.1(15) ?
Pt1 N2 C10 C9 . . . . -179.2(8) ?
C8 C9 C10 N2 . . . . 1.0(16) ?
