Associative and Dissociative Mechanisms in the Formation of Phthalazine Bridged Organodiplatinum(II) Complexes
Mehdi Rashidi; S. Masoud Nabavizadeh; Ahad Zare; Sirous Jamali; Richard J. Puddephatt; Inorganic Chemistry 49 (2010) 8435–8443; doi:10.1021/ic1010067

data_4316514
_publ_contact_author_address     'University of Western Ontario'
_publ_contact_author_email       pudd@uwo.ca
_publ_contact_author_fax         519-661-3022
_publ_contact_author_name        Puddephatt
_publ_contact_author_phone       519-661-2111
_publ_section_title
;
 Associative and Dissociative Mechanisms in the Formation of Phthalazine
 Bridged Organodiplatinum(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8435
_journal_page_last               8443
_journal_paper_doi               10.1021/ic1010067
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C31 H40 P2 Pt2 S, C H2 Cl2'
_chemical_formula_sum            'C32 H42 Cl2 P2 Pt2 S'
_chemical_formula_weight         981.74
_chemical_name_systematic
; 
 ? 
;
_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                108.76(3)
_cell_angle_beta                 93.82(3)
_cell_angle_gamma                108.33(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5833(19)
_cell_length_b                   13.409(3)
_cell_length_c                   14.552(3)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.04
_cell_volume                     1651.2(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14332
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         1.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.806
_exptl_absorpt_correction_T_max  0.3517
_exptl_absorpt_correction_T_min  0.2366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.998
_refine_diff_density_min         -3.110
_refine_diff_density_rms         0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0392
_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/[\s^2^(Fo^2^)+(0.0872P)^2^+1.1195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                6003
_reflns_number_total             7626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1010067_si_001_1.cif
_cod_data_source_block           complex_1a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1651.2(6)
_cod_database_code               4316514