Facile Aerobic Oxidation of dpms−Platinum(II) Ethylene Complexes (dpms = di(2-pyridyl)methanesulfonate)
Khusnutdinova, Julia R.; Zavalij, Peter Y.; Vedernikov, Andrei N.; Organometallics 26 (2007) 2402–; doi:10.1021/om070033o

data_4073049
_publ_section_title
;
 Facile Aerobic Oxidation of dpms&#x2212;Platinum(II) Ethylene Complexes
 (dpms = di(2-pyridyl)methanesulfonate)
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2402
_journal_paper_doi               10.1021/om070033o
_journal_volume                  26
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C13 H13 Cl N2 O3 Pt S'
_chemical_formula_sum            'C13 H13 Cl N2 O3 Pt S'
_chemical_formula_weight         507.85
_chemical_name_common            'Platinum ethylene pi-complex'
_chemical_name_systematic
;
Platinum ethylene pi-complex
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.9723(5)
_cell_length_b                   9.3175(3)
_cell_length_c                   19.8226(6)
_cell_measurement_reflns_used    8955
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      2.5
_cell_volume                     2950.04(16)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XSHEL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      606,606,606,1174
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0006135
_diffrn_orient_matrix_UB_12      0.0722513
_diffrn_orient_matrix_UB_13      -0.0373044
_diffrn_orient_matrix_UB_21      0.0090094
_diffrn_orient_matrix_UB_22      -0.0784230
_diffrn_orient_matrix_UB_23      -0.0336531
_diffrn_orient_matrix_UB_31      -0.0619523
_diffrn_orient_matrix_UB_32      -0.0121346
_diffrn_orient_matrix_UB_33      -0.0045408
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
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_diffrn_reflns_number            37195
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_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.03
_diffrn_source_current           20
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    9.845
_exptl_absorpt_correction_T_max  0.228
_exptl_absorpt_correction_T_min  0.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.287
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             1920
_exptl_crystal_id                'Vedern/Khusnut Ptolef'
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.404
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   0.331(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6619
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0311
_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/[\s^2^(Fo^2^)+(0.005P)^2^+29.5P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0667
_reflns_Friedel_coverage         0.901
_reflns_number_gt                6091
_reflns_number_total             6619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070033osi20070112_031327.cif
_cod_data_source_block           1328
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_database_code               4073049
_diffrn_measurement_total_frames-ccd 2992
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_detector_distance-ccd    4.940
_diffrn_measurement_frame_time-ccd 20
_diffrn_measurement_total_time-ccd 22.56
_diffrn_measurement_frame_size-ccd 512