Synthesis and characterisation of mixed ligand Pt(ii) and Pt(iv) oxadiazoline complexes
Sarju, Julien; Arbour, Jannine; Sayer, James; Rohrmoser, Benjamin; Scherer, Wolfgang; Wagner, Gabriele; Dalton Transactions  (2008) 5302–5312; doi:10.1039/b807410k

data_7004460
_publ_section_title
;
 Synthesis and characterisation of mixed ligand Pt(ii) and Pt(iv)
 oxadiazoline complexes
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              5302
_journal_page_last               5312
_journal_paper_doi               10.1039/b807410k
_journal_year                    2008
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C30 H28 Br2 N4 O2 Pt'
_chemical_formula_sum            'C30 H28 Br2 N4 O2 Pt'
_chemical_formula_weight         831.44
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90
_cell_angle_beta                 96.953(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5694(9)
_cell_length_b                   7.9671(9)
_cell_length_c                   16.1920(12)
_cell_measurement_reflns_used    19481
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      1.78
_cell_volume                     1481.5(2)
_computing_cell_refinement       'X-Area, (STOE&Cie, 2006)'
_computing_data_collection       'X-Area, (STOE&Cie, 2006)'
_computing_data_reduction        'SORTAV, (Blessing 1995)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare (1993)'
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.84
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed X-ray tube,12x0.4mmlong-finefocus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10019
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         26.3
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    7.466
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
A multi-scan absorption correction was performed using 'Sortav'
R. H. Blessing Acta Crystallogr. 1995, A51, 33-37.

;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.864
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.004
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
'w=1/sigma^2(Fo)^2 + (0.0277*P)^2 where P=(Max(Fo^2,0) + 2*Fc^2)/3'
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0578
_reflns_number_gt                2487
_reflns_number_total             3018
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b807410k.txt
_cod_data_source_block           ptbr2
_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 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7004460