Synthesis and Characterization of Intermolecular Hydrogen Bond Stabilized Acyl(hydroxycarbene)platinum(II) Complexes
Dirk Steinborn; Michael Gerisch; Clemens Bruhn; Julian A. Davies; Inorganic Chemistry 38 (1999) 680–683; doi:10.1021/ic9805170

data_4321785
_publ_section_title
;
 Synthesis and Characterization of Intermolecular Hydrogen Bond Stabilized
 Acyl(hydroxycarbene)platinum(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              680
_journal_page_last               683
_journal_paper_doi               10.1021/ic9805170
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source        'see experimental'
_chemical_formula_sum            'C28 H29 F6 N4 O4 P Pt2'
_chemical_formula_weight         1020.70
_chemical_name_systematic
; 
 ? 
;
_chemical_temperature_decomposition 167(1)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 116.78(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.147(6)
_cell_length_b                   14.3547(15)
_cell_length_c                   23.036(4)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.93
_cell_volume                     6243(2)
_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., 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      220(2)
_diffrn_measurement_device       'STOE IPDS Image Plate Detection System'
_diffrn_measurement_method       '133 frames, 1.5 deg. oscil.'
_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  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39542
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    9.082
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_meas      ?
_exptl_crystal_description       blocks
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.272
_refine_diff_density_min         -2.051
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.936
_refine_ls_goodness_of_fit_obs   1.007
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         10712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_restrained_S_obs      1.007
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_obs          0.0363
_refine_ls_shift/esd_max         2.349
_refine_ls_shift/esd_mean        0.090
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0845
_refine_ls_wR_factor_obs         0.0767
_reflns_number_observed          7841
_reflns_number_total             10712
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9805170_2.cif
_cod_data_source_block           ipds452
_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^)+(0.0469P)^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^)+(0.0469P)^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_original_cell_volume        6242.8(21)
_cod_database_code               4321785