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_4313139
_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            'C40 H38 Cl2 F3 N O5 P2 Pt S'
_chemical_formula_weight         1029.74
_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'
_cell_angle_alpha                90
_cell_angle_beta                 95.83(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.367(3)
_cell_length_b                   20.614(7)
_cell_length_c                   17.583(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173
_cell_measurement_theta_max      9.6
_cell_measurement_theta_min      7.3
_cell_volume                     4099(2)
_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_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.03970
_diffrn_orient_matrix_UB_12      -0.00434
_diffrn_orient_matrix_UB_13      -0.04796
_diffrn_orient_matrix_UB_21      0.07029
_diffrn_orient_matrix_UB_22      -0.02011
_diffrn_orient_matrix_UB_23      0.02982
_diffrn_orient_matrix_UB_31      -0.03610
_diffrn_orient_matrix_UB_32      -0.04393
_diffrn_orient_matrix_UB_33      -0.00891
_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  0.021
_diffrn_reflns_av_sigmaI/netI    0.074
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10150
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.727
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type
;
\DF (DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_colour            light-tan
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'triangular block'
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.28
_refine_ls_goodness_of_fit_ref   1.28
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_gt           0.028
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.025
_refine_ls_wR_factor_ref         0.025
_reflns_number_gt                6276
_reflns_number_total             9679
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic025776a_1.cif
_cod_data_source_block           9_PPh~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_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C40 H38 Cl2 F3 N O5 P2 Pt S '
_cod_database_code               4313139