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_4077942
_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         'C14 H26 N3 O Pt, C F3 O3 S'
_chemical_formula_sum            'C15 H26 F3 N3 O4 Pt S'
_chemical_formula_weight         596.54
_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                64.7206(6)
_cell_angle_beta                 87.9559(5)
_cell_angle_gamma                83.6656(6)
_cell_formula_units_Z            2
_cell_length_a                   9.1740(1)
_cell_length_b                   10.3943(1)
_cell_length_c                   11.6317(1)
_cell_measurement_reflns_used    17502
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     996.745(18)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18881
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    7.196
_exptl_absorpt_correction_T_max  0.39
_exptl_absorpt_correction_T_min  0.04
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.021
_refine_diff_density_min         -2.826
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0.0088(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0545P)^2^+1.3917P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                4465
_reflns_number_total             4528
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2010832_si_002.cif
_cod_data_source_block           s3922a
_cod_original_cell_volume        996.746(17)
_cod_database_code               4077942