Novel Platinum(IV)-Carbohydrate Complexes: Metal Ion Coordination Behavior of Monosaccharides in Organic Solvents
Henrik Junicke; Clemens Bruhn; Ralph Kluge; Anthony S. Serianni; Dirk Steinborn; Journal of the American Chemical Society 121 (1999) 6232–6241; doi:10.1021/ja9902726

data_4116430
_publ_contact_author_address
;
      Institut f\"ur Anorganische Chemie
      Martin-Luther-Universit\"at Halle-Wittenberg
      Kurt-Mothes-Str. 2
      D-06120 Halle(Saale)
      Germany
;
_publ_contact_author_email       steinborn@chemie.uni-halle.de
_publ_contact_author_fax         '049 345 55 27028'
_publ_contact_author_name        'Prof. Dirk Steinborn'
_publ_contact_author_phone       '049 345 55 25620'
_publ_section_title
;
 Novel Platinum(IV)-Carbohydrate Complexes: Metal Ion Coordination
 Behavior of Monosaccharides in Organic Solvents
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6232
_journal_page_last               6241
_journal_paper_doi               10.1021/ja9902726
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C12 H25 B F4 O6 Pt'
_chemical_formula_weight         547.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 111.09(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.607(3)
_cell_length_b                   9.955(4)
_cell_length_c                   11.415(4)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.54
_cell_volume                     912.6(6)
_computing_cell_refinement       'Stoe-IPDS software (Stoe, 1996)'
_computing_data_collection       'Stoe-IPDS software (Stoe, 1996)'
_computing_data_reduction        'Stoe-IPDS software (Stoe, 1996)'
_computing_molecular_graphics
;
 ORTEPIII (Burnett, N. M., Johnson, C. K., 1997)
;
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'STOE IPDS Image Plate Detector'
_diffrn_measurement_method
;
133 frames, oscillating the crystal 1.5 deg. around phi 
;
_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  0.1543
_diffrn_reflns_av_sigmaI/netI    0.1024
_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       -15
_diffrn_reflns_number            9182
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    7.750
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_correction_T_min  0.16
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.793
_refine_diff_density_min         -1.997
_refine_diff_density_rms         0.206
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       0.0083(16)
_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_all   1.091
_refine_ls_goodness_of_fit_obs   1.109
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3569
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.091
_refine_ls_restrained_S_obs      1.109
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_obs          0.0560
_refine_ls_shift/esd_max         -0.027
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0699P)^2^+3.2588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1371
_refine_ls_wR_factor_obs         0.1353
_reflns_number_observed          3377
_reflns_number_total             3569
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9902726_1.cif
_cod_data_source_block           ipds600
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0699P)^2^+3.2588P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0699P)^2^+3.2588P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4116430