#------------------------------------------------------------------------------
#$Date: 2016-02-19 23:18:51 +0100 (vie 19 de feb de 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/56/2015682.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_2015682
loop_
_publ_author_name
'Christian Tessier'
'Fernande D. Rochon'
_publ_section_title
;
 trans-Bis(3-acetylpyridine-κN)diiodoplatinum(II)
;
_journal_coeditor_code           FA3046
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m620
_journal_page_last               m622
_journal_paper_doi               10.1107/S0108270106045197
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pt I2 (C7 H7 N1 O1)2]'
_chemical_formula_moiety         'C14 H14 I2 N2 O2 Pt'
_chemical_formula_sum            'C14 H14 I2 N2 O2 Pt'
_chemical_formula_weight         691.16
_chemical_name_systematic
;
trans-Bis(3-acetylpyridine-\kN)diiodoplatinum(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.6320(10)
_cell_length_b                   16.456(5)
_cell_length_c                   11.483(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      13.55
_cell_measurement_theta_min      2.17
_cell_volume                     865.5(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1995)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       2θ/ω
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2206
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.677
_exptl_absorpt_correction_T_max  0.6307
_exptl_absorpt_correction_T_min  0.3129
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.780
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0348
_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)+(0.0276P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0775
_reflns_number_gt                1494
_reflns_number_total             1970
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fa3046.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015682
_cod_database_fobs_code          2015682
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
Pt Pt1 0.0000 0.0000 0.0000 0.03634(12) Uani d S 1
I I1 0.33217(12) 0.04824(3) 0.19118(4) 0.04814(15) Uani d . 1
N N1 0.0164(14) -0.1154(4) 0.0620(5) 0.0384(13) Uani d . 1
O O1 0.4735(16) -0.2958(4) -0.0833(6) 0.0726(19) Uani d . 1
C C2 0.1508(16) -0.1749(4) 0.0096(6) 0.0383(16) Uani d . 1
H H2 0.2463 -0.1614 -0.0534 0.046 Uiso calc R 1
C C3 0.1527(15) -0.2547(4) 0.0453(6) 0.0351(15) Uani d . 1
C C4 0.0141(17) -0.2749(5) 0.1416(6) 0.0424(17) Uani d . 1
H H4 0.0108 -0.3283 0.1682 0.051 Uiso calc R 1
C C5 -0.1182(18) -0.2130(5) 0.1962(7) 0.0491(19) Uani d . 1
H H5 -0.2077 -0.2244 0.2616 0.059 Uiso calc R 1
C C6 -0.1179(17) -0.1358(5) 0.1545(6) 0.0439(17) Uani d . 1
H H6 -0.2135 -0.0955 0.1909 0.053 Uiso calc R 1
C C7 0.2979(18) -0.3172(5) -0.0218(6) 0.0457(18) Uani d . 1
C C8 0.213(2) -0.4039(5) -0.0139(8) 0.065(2) Uani d . 1
H H8A 0.3677 -0.4380 -0.0325 0.098 Uiso calc R 1
H H8B 0.0389 -0.4142 -0.0686 0.098 Uiso calc R 1
H H8C 0.1769 -0.4155 0.0646 0.098 Uiso calc R 1
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
Pt1 0.0495(2) 0.02541(17) 0.03624(19) 0.0038(2) 0.01324(15) 0.00082(17)
I1 0.0585(3) 0.0408(3) 0.0453(3) 0.0025(3) 0.0083(2) -0.0036(2)
N1 0.047(3) 0.032(3) 0.037(3) 0.003(3) 0.008(3) 0.003(2)
O1 0.079(5) 0.063(4) 0.083(4) 0.001(4) 0.037(4) -0.016(4)
C2 0.041(4) 0.032(4) 0.042(4) -0.005(3) 0.007(3) -0.007(3)
C3 0.040(4) 0.032(3) 0.035(3) 0.003(3) 0.009(3) 0.000(3)
C4 0.049(4) 0.036(4) 0.044(4) -0.006(4) 0.011(3) 0.005(3)
C5 0.059(5) 0.049(5) 0.044(4) 0.000(4) 0.021(4) 0.007(4)
C6 0.050(4) 0.044(4) 0.040(4) 0.008(4) 0.014(3) 0.001(3)
C7 0.061(5) 0.038(4) 0.041(4) 0.004(4) 0.015(4) 0.001(3)
C8 0.095(7) 0.037(4) 0.065(5) 0.009(5) 0.016(5) 0.001(4)
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'
I I -0.4742 1.8119 '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_3
_geom_angle
_geom_angle_publ_flag
N1 Pt1 I1 . 90.19(17) y
N1 Pt1 I1 3 89.81(17) y
C2 N1 C6 . 117.9(6) ?
C2 N1 Pt1 . 121.3(5) ?
C6 N1 Pt1 . 120.7(5) ?
N1 C2 C3 . 122.9(6) ?
N1 C2 H2 . 118.5 ?
C3 C2 H2 . 118.5 ?
C2 C3 C4 . 118.6(7) ?
C2 C3 C7 . 119.0(6) ?
C4 C3 C7 . 122.4(7) ?
C5 C4 C3 . 117.9(7) ?
C5 C4 H4 . 121.0 ?
C3 C4 H4 . 121.0 ?
C6 C5 C4 . 120.3(7) ?
C6 C5 H5 . 119.8 ?
C4 C5 H5 . 119.8 ?
N1 C6 C5 . 122.3(7) ?
N1 C6 H6 . 118.9 ?
C5 C6 H6 . 118.9 ?
O1 C7 C8 . 121.6(8) y
O1 C7 C3 . 119.5(7) y
C8 C7 C3 . 118.8(7) y
C7 C8 H8A . 109.5 ?
C7 C8 H8B . 109.5 ?
H8A C8 H8B . 109.5 ?
C7 C8 H8C . 109.5 ?
H8A C8 H8C . 109.5 ?
H8B C8 H8C . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt1 N1 2.026(6) y
Pt1 I1 2.6097(10) y
N1 C2 1.349(9) ?
N1 C6 1.351(9) ?
O1 C7 1.206(9) y
C2 C3 1.375(10) ?
C2 H2 0.9300 ?
C3 C4 1.400(9) ?
C3 C7 1.503(10) y
C4 C5 1.386(11) ?
C4 H4 0.9300 ?
C5 C6 1.358(11) ?
C5 H5 0.9300 ?
C6 H6 0.9300 ?
C7 C8 1.486(11) y
C8 H8A 0.9600 ?
C8 H8B 0.9600 ?
C8 H8C 0.9600 ?
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
_geom_torsion_publ_flag
I1 Pt1 N1 C2 . -113.5(5) ?
I1 Pt1 N1 C2 3 66.5(5) ?
I1 Pt1 N1 C6 . 69.2(6) ?
I1 Pt1 N1 C6 3 -110.8(6) ?
C6 N1 C2 C3 . 0.9(11) ?
Pt1 N1 C2 C3 . -176.4(5) ?
N1 C2 C3 C4 . -1.3(11) ?
N1 C2 C3 C7 . 177.5(7) ?
C2 C3 C4 C5 . 0.0(11) ?
C7 C3 C4 C5 . -178.8(7) ?
C3 C4 C5 C6 . 1.6(12) ?
C2 N1 C6 C5 . 0.8(11) ?
Pt1 N1 C6 C5 . 178.1(6) ?
C4 C5 C6 N1 . -2.1(13) ?
C2 C3 C7 O1 . 19.7(11) y
C4 C3 C7 O1 . -161.5(8) y
C2 C3 C7 C8 . -158.1(8) y
C4 C3 C7 C8 . 20.6(11) y
