#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/70/2207078.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_2207078
loop_
_publ_author_name
'Clare, Bronya R.'
'McInnes, Claire S.'
'Blackman, Allan G.'
_publ_section_title
;
 Bis(2,2'-bipyridine-κ²N,N')platinum(II)
 bis(perchlorate)
;
_journal_coeditor_code           TK6260
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2042
_journal_page_last               m2043
_journal_paper_doi               10.1107/S1600536805029089
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Pt (C10 H8 N2)2] (Cl O4)2'
_chemical_formula_moiety         'C20 H16 N4 Pt 2+, 2Cl O4 -'
_chemical_formula_sum            'C20 H16 Cl2 N4 O8 Pt'
_chemical_formula_weight         706.35
_chemical_name_systematic
;
bis(2,2'-bipyridine-κ²N,N')platinum(II) bis(perchlorate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                72.972(5)
_cell_angle_beta                 86.553(5)
_cell_angle_gamma                64.960(5)
_cell_formula_units_Z            1
_cell_length_a                   7.811(5)
_cell_length_b                   8.621(5)
_cell_length_c                   9.054(5)
_cell_measurement_reflns_used    5644
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      33.0
_cell_measurement_theta_min      2.4
_cell_volume                     526.7(5)
_computing_cell_refinement       'APEX-II and SAINT (Bruker, 2001)'
_computing_data_collection       'APEX-II (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997 and SHELXTL (Bruker, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.747
_diffrn_measurement_device_type  'Bruker Kappa-APEX-II area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_sigmaI/netI    0.024
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11349
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         33.2
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.974
_exptl_absorpt_correction_T_max  0.572
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    2.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.014
_refine_ls_R_factor_gt           0.014
_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)+(0.0182P)²+0.2101P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.036
_refine_ls_wR_factor_ref         0.036
_reflns_number_gt                3010
_reflns_number_total             3010
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk6260.cif
_cod_data_source_block           I
_cod_database_code               2207078
_cod_database_fobs_code          2207078
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_type_symbol
Pt1 0.0000 0.0000 0.0000 0.00959(3) Uani d S 1 Pt
Cl1 0.72870(7) 0.55282(6) 0.74243(5) 0.01562(9) Uani d . 1 Cl
O3 0.6723(2) 0.74430(19) 0.68472(17) 0.0190(3) Uani d . 1 O
O4 0.5894(3) 0.5191(3) 0.8406(2) 0.0298(4) Uani d . 1 O
O1 0.9085(2) 0.4714(2) 0.8310(2) 0.0302(4) Uani d . 1 O
N1 -0.1963(2) -0.0954(2) 0.07318(17) 0.0107(3) Uani d . 1 N
O2 0.7429(4) 0.4830(3) 0.6145(2) 0.0413(5) Uani d . 1 O
C2 -0.3843(3) -0.2526(3) 0.0693(2) 0.0148(3) Uani d . 1 C
H2 -0.4358 -0.3007 0.0147 0.018 Uiso calc R 1 H
C4 -0.3484(3) -0.1824(3) 0.2993(2) 0.0142(3) Uani d . 1 C
H4 -0.3730 -0.1858 0.4017 0.017 Uiso calc R 1 H
N2 -0.1036(2) 0.1103(2) 0.17412(17) 0.0113(3) Uani d . 1 N
C8 -0.2114(3) 0.1948(3) 0.4482(2) 0.0152(4) Uani d . 1 C
H8 -0.2407 0.2189 0.5425 0.018 Uiso calc R 1 H
C9 -0.1373(3) 0.2933(3) 0.3368(2) 0.0145(3) Uani d . 1 C
H9 -0.1217 0.3881 0.3534 0.017 Uiso calc R 1 H
C1 -0.2730(3) -0.1673(2) -0.0017(2) 0.0128(3) Uani d . 1 C
H1 -0.2502 -0.1592 -0.1051 0.015 Uiso calc R 1 H
C10 -0.0865(3) 0.2491(2) 0.2004(2) 0.0135(3) Uani d . 1 C
H10 -0.0392 0.3171 0.1249 0.016 Uiso calc R 1 H
C3 -0.4180(3) -0.2651(3) 0.2239(2) 0.0154(4) Uani d . 1 C
H3 -0.4861 -0.3281 0.2761 0.018 Uiso calc R 1 H
C7 -0.2414(3) 0.0596(3) 0.4169(2) 0.0137(3) Uani d . 1 C
H7 -0.2956 -0.0050 0.4884 0.016 Uiso calc R 1 H
C6 -0.1895(3) 0.0221(2) 0.2780(2) 0.0115(3) Uani d . 1 C
C5 -0.2424(3) -0.0950(2) 0.2205(2) 0.0119(3) Uani d . 1 C
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
N1 Pt1 N1 2 . 180.00(8)
N1 Pt1 N2 2 . 101.17(7)
N1 Pt1 N2 . . 78.83(7)
N1 Pt1 N2 2 2 78.83(7)
N1 Pt1 N2 . 2 101.17(7)
N2 Pt1 N2 . 2 180.00(10)
O2 Cl1 O4 . . 109.56(12)
O2 Cl1 O1 . . 110.92(13)
O4 Cl1 O1 . . 109.44(12)
O2 Cl1 O3 . . 109.35(11)
O4 Cl1 O3 . . 109.29(11)
O1 Cl1 O3 . . 108.25(10)
C1 N1 C5 . . 118.46(16)
C1 N1 Pt1 . . 127.86(13)
C5 N1 Pt1 . . 113.52(12)
C1 C2 C3 . . 118.82(18)
C1 C2 H2 . . 120.6
C3 C2 H2 . . 120.6
C5 C4 C3 . . 119.23(17)
C5 C4 H4 . . 120.4
C3 C4 H4 . . 120.4
C10 N2 C6 . . 118.88(16)
C10 N2 Pt1 . . 127.63(13)
C6 N2 Pt1 . . 113.36(12)
C9 C8 C7 . . 118.97(17)
C9 C8 H8 . . 120.5
C7 C8 H8 . . 120.5
C10 C9 C8 . . 119.34(18)
C10 C9 H9 . . 120.3
C8 C9 H9 . . 120.3
N1 C1 C2 . . 122.41(17)
N1 C1 H1 . . 118.8
C2 C1 H1 . . 118.8
N2 C10 C9 . . 121.75(18)
N2 C10 H10 . . 119.1
C9 C10 H10 . . 119.1
C4 C3 C2 . . 119.06(18)
C4 C3 H3 . . 120.5
C2 C3 H3 . . 120.5
C6 C7 C8 . . 119.21(18)
C6 C7 H7 . . 120.4
C8 C7 H7 . . 120.4
N2 C6 C7 . . 121.46(17)
N2 C6 C5 . . 114.00(16)
C7 C6 C5 . . 124.07(17)
N1 C5 C4 . . 121.63(17)
N1 C5 C6 . . 114.01(16)
C4 C5 C6 . . 123.97(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Pt1 N1 2 2.0227(18)
Pt1 N1 . 2.0227(18)
Pt1 N2 . 2.0292(17)
Pt1 N2 2 2.0292(17)
Cl1 O2 . 1.4328(18)
Cl1 O4 . 1.4350(18)
Cl1 O1 . 1.4420(19)
Cl1 O3 . 1.4488(17)
N1 C1 . 1.346(2)
N1 C5 . 1.362(2)
C2 C1 . 1.381(3)
C2 C3 . 1.389(3)
C2 H2 . 0.9300
C4 C5 . 1.380(3)
C4 C3 . 1.388(3)
C4 H4 . 0.9300
N2 C10 . 1.346(2)
N2 C6 . 1.360(2)
C8 C9 . 1.385(3)
C8 C7 . 1.387(3)
C8 H8 . 0.9300
C9 C10 . 1.384(3)
C9 H9 . 0.9300
C1 H1 . 0.9300
C10 H10 . 0.9300
C3 H3 . 0.9300
C7 C6 . 1.385(3)
C7 H7 . 0.9300
C6 C5 . 1.465(3)
