The First Platinum(IV) Complexes with Glucopyranoside Ligands. A New Coordination Mode of Carbohydrates
Henrik Junicke; Clemens Bruhn; Dieter Ströhl; Ralph Kluge; Dirk Steinborn; Inorganic Chemistry 37 (1998) 4603–4606; doi:10.1021/ic9801692

data_4322994
_publ_contact_author
;
        Dirk Steinborn
        Institut f\"ur Anorganische Chemie
        Martin-Luther-Universit\"at Halle-Wittenberg
        Kurt-Mothes-Str. 2
        06120 Halle(Saale)
        Germany
;
_publ_contact_author_email       steinborn@chemie.uni-halle.de
_publ_contact_author_fax         '049 345 55-27028'
_publ_contact_author_phone       '049 345 55-25620'
_publ_section_title
;
 The First Platinum(IV) Complexes with Glucopyranoside Ligands. A New
 Coordination Mode of Carbohydrates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4603
_journal_page_last               4606
_journal_paper_doi               10.1021/ic9801692
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C9 H19 B F4 O5 Pt'
_chemical_formula_weight         489.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4035(10)
_cell_length_b                   8.636(2)
_cell_length_c                   27.161(5)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     1502.0(5)
_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, M. N., Johnson, C. K., 1996)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Stoe-IPDS diffractometer'
_diffrn_measurement_method
;
 100 frames were taken oscillating the crystal 2 deg.
;
_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  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            8124
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        none
_diffrn_standards_number         '50 per image'
_exptl_absorpt_coefficient_mu    9.398
_exptl_absorpt_correction_T_max  0.14
_exptl_absorpt_correction_T_min  0.04
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.345
_refine_diff_density_min         -2.473
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.007(15)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.008
_refine_ls_goodness_of_fit_obs   1.036
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_restrained_S_obs      1.036
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_obs          0.0307
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0492P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0792
_refine_ls_wR_factor_obs         0.0776
_reflns_number_observed          2413
_reflns_number_total             2638
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9801692_2.cif
_cod_data_source_block           ipds457
_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^)+(0.0492P)^2^+0.0000P] 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^)+(0.0492P)^2^+0.0000P] 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               4322994