Cationic σ-Phenylplatinum(II) Complexes with Carboxylic Acid Functionality: pKa Determinations and X-ray Structures
Michael G. Crisp; Edward R. T. Tiekink; Louis M. Rendina; Inorganic Chemistry 42 (2003) 1057–1063; doi:10.1021/ic025776a

data_4313140
_publ_section_title
;
 Cationic \s-Phenylplatinum(II) Complexes with Carboxylic Acid
 Functionality: pKa Determinations and X-ray Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1057
_journal_page_last               1063
_journal_paper_doi               10.1021/ic025776a
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C26 H42 Cl2 F3 N O5 P2 Pt S'
_chemical_formula_weight         865.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                92.47(4)
_cell_angle_beta                 94.93(3)
_cell_angle_gamma                105.19(4)
_cell_formula_units_Z            2
_cell_length_a                   9.735(2)
_cell_length_b                   10.839(4)
_cell_length_c                   17.265(8)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    173
_cell_measurement_theta_max      9.6
_cell_measurement_theta_min      7.2
_cell_volume                     1747.5(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution
;
'DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.00193
_diffrn_orient_matrix_UB_12      -0.09242
_diffrn_orient_matrix_UB_13      0.00257
_diffrn_orient_matrix_UB_21      -0.10562
_diffrn_orient_matrix_UB_22      -0.02491
_diffrn_orient_matrix_UB_23      -0.01500
_diffrn_orient_matrix_UB_31      0.01690
_diffrn_orient_matrix_UB_32      -0.00436
_diffrn_orient_matrix_UB_33      -0.05625
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.02142
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8439
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        -0.9
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.352
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type
;
\DF (DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.90
_refine_diff_density_min         -1.24
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         8015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+2.7679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.061
_refine_ls_wR_factor_ref         0.066
_reflns_number_gt                6714
_reflns_number_total             8015
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic025776a_2.cif
_cod_data_source_block           10_PEt~3~_(IC025776A)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1748(1)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C26 H42 Cl2 F3 N O5 P2 Pt S '
_cod_database_code               4313140