Cyclometalated Pt(iv) trans-diiodo adducts: experimental and computational studies within an homologous series of compounds.
La Deda, Massimo; Crispini, Alessandra; Aiello, Iolinda; Ghedini, Mauro; Amati, Mario; Belviso, Sandra; Lelj, Francesco; Dalton transactions (Cambridge, England : 2003) 40 (2011) 5259–5270; doi:10.1039/c1dt10160a

data_7015848
_publ_section_title
;
 Cyclometalated Pt(iv) trans-diiodo adducts: experimental and
 computational studies within an homologous series of compounds.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5259
_journal_page_last               5270
_journal_paper_doi               10.1039/c1dt10160a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C26 H25 Cl3 I2 N2 O4 Pt'
_chemical_formula_sum            'C26 H25 Cl3 I2 N2 O4 Pt'
_chemical_formula_weight         984.72
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.345(8)
_cell_angle_beta                 105.473(8)
_cell_angle_gamma                93.856(8)
_cell_formula_units_Z            2
_cell_length_a                   10.2009(14)
_cell_length_b                   11.3210(15)
_cell_length_c                   14.245(2)
_cell_measurement_reflns_used    4813
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.48
_cell_volume                     1571.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24931
_diffrn_reflns_theta_full        25.89
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    6.718
_exptl_absorpt_correction_T_max  0.8765
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.744
_refine_diff_density_min         -1.835
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5804
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0979P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.2003
_reflns_number_gt                2847
_reflns_number_total             5804
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10160a.txt
_cod_data_source_block           (2a)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Triclinc' was replaced with
'triclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_Hall     ' P -1 '
_cod_original_sg_symbol_H-M      ' P -1 '
_cod_database_code               7015848