Coordination Chemistry in Water of a Free and a Lipase-Embedded Cationic NCN-Pincer Platinum Center with Neutral and Ionic Triarylphosphines
Wieczorek, Birgit; Snelders, Dennis J. M.; Dijkstra, Harm P.; Versluis, Kees; Lutz, Martin; Spek, Anthony L.; Egmond, Maarten R.; Klein Gebbink, Robertus J. M.; van Koten, Gerard; Organometallics 31 (2012) 2810–; doi:10.1021/om2010832

data_4077941
_publ_section_title
;
 Coordination Chemistry in Water of a Free and a Lipase-Embedded Cationic
 NCN-Pincer Platinum Center with Neutral and Ionic Triarylphosphines
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2810
_journal_paper_doi               10.1021/om2010832
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety
'C30 H31 N2 O9 P Pt S3, 2(C12 H21 N2 O Pt), 3(H2 O)'
_chemical_formula_sum            'C54 H79 N6 O14 P Pt3 S3'
_chemical_formula_weight         1748.65
_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                92.8724(4)
_cell_angle_beta                 90.6454(4)
_cell_angle_gamma                113.0244(6)
_cell_formula_units_Z            2
_cell_length_a                   11.1503(1)
_cell_length_b                   12.3898(1)
_cell_length_c                   23.9191(3)
_cell_measurement_reflns_used    135903
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     3035.65(5)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'HKL2000, Denzox, Sadabs'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            48549
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    7.092
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colurless
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.777
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         13868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0198P)^2^+8.6203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                10908
_reflns_number_total             13868
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2010832_si_002.cif
_cod_data_source_block           s3923a
_cod_database_code               4077941