Acid-base responsive switching between '3+1' and '2+2' platinum complexes
Dhassida Sooksawat; Sarah J. Pike; Alexandra M. Z. Slawin; Paul J. Lusby; Chem.Commun. 49 (2013) 11077–; doi:10.1039/c3cc46587j

data_7110037
_publ_section_title
;
 Acid-base responsive switching between '3+1' and '2+2' platinum complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              11077
_journal_paper_doi               10.1039/c3cc46587j
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C36 H31 N3 O3 Pt S,(C H Cl3)2'
_chemical_formula_sum            'C38 H33 Cl6 N3 O3 Pt S'
_chemical_formula_weight         1019.52
_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                 115.215(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.521(4)
_cell_length_b                   14.330(3)
_cell_length_c                   17.844(4)
_cell_measurement_reflns_used    9296
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2.2
_cell_volume                     3822.0(15)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23501
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    4.188
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.479
_refine_diff_density_min         -2.569
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         6874
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+34.4529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                5920
_reflns_number_total             6874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46587j.txt
_cod_data_source_block           '[HL1Pt(dibipy)]'
_cod_original_cell_volume        3821.8(14)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7110037