(η^4^-Cycloocta-1,5-diene)diiodidoplatinum(II)
Thibault, Marie-Hélène; Fontaine, Frédéric-Georges; Acta Crystallographica Section E 65 (2009) m1028–; doi:10.1107/S1600536809029997

data_2222967
_publ_section_title
;
 (\h^4^-Cycloocta-1,5-diene)diiodidoplatinum(II)
;
_journal_coeditor_code           BG2283
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1028
_journal_paper_doi               10.1107/S1600536809029997
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Pt I2 (C8 H12)]'
_chemical_formula_moiety         'C8 H12 I2 Pt'
_chemical_formula_sum            'C8 H12 I2 Pt'
_chemical_formula_weight         557.07
_chemical_name_common            Diiodo(1,5-cyclooctadiene)platinum(II)
_chemical_name_systematic
;
(\h^4^-Cycloocta-1,5-diene)diiodidoplatinum(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.892(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3063(13)
_cell_length_b                   10.8918(17)
_cell_length_c                   12.939(2)
_cell_measurement_reflns_used    8928
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.49
_cell_volume                     1120.1(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2003)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2005)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2003)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13155
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    17.984
_exptl_absorpt_correction_T_max  0.0494
_exptl_absorpt_correction_T_min  0.0226
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(<i>XPREP</i>; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangulaire
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.42
_refine_diff_density_max         2.654
_refine_diff_density_min         -1.766
_refine_ls_extinction_coef       0.00188(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+1.2011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                2488
_reflns_number_total             2714
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2283.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222967
_cod_database_fobs_code          2222967