Hard/soft selectivity in ligand substitution reactions of β-diketonate platinum(II) complexes
De Pascali, Sandra A.; Papadia, Paride; Capoccia, Serena; Marchiò, Luciano; Lanfranchi, Maurizio; Ciccarese, Antonella; Fanizzi, Francesco P.; Dalton Transactions  (2009) 7786–7795; doi:10.1039/b909209a

data_7002222
_publ_section_title
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 Hard/soft selectivity in ligand substitution reactions of
 \b-diketonate platinum(II) complexes
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              7786
_journal_page_last               7795
_journal_paper_doi               10.1039/b909209a
_journal_year                    2009
_chemical_formula_moiety         'C7 H13 Cl O3 Pt S'
_chemical_formula_sum            'C7 H13 Cl O3 Pt S'
_chemical_formula_weight         407.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.57(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.718(11)
_cell_length_b                   7.245(8)
_cell_length_c                   18.793(13)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     2243(3)
_computing_cell_refinement       'local programs'
_computing_data_collection       'local programs'
_computing_data_reduction        'local programs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Philips PW 1100'
_diffrn_measurement_method       theta-2theta
_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  0.0711
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5007
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    12.907
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.9022
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Walker & Stuart'
_exptl_crystal_colour            0.35
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_refine_diff_density_max         2.653
_refine_diff_density_min         -2.886
_refine_diff_density_rms         0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0476
_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^)+(0.0990P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1346
_reflns_number_gt                4023
_reflns_number_total             4877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909209a.txt
_cod_data_source_block           ptacs1
_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      P21/c
_cod_database_code               7002222