Diimine supported group 10 hydroxo, oxo, amido, and imido complexes
Singh, Anupam; Anandhi, U.; Cinellu, Maria Agostina; Sharp, Paul R.; Dalton Transactions  (2008) 2314–2327; doi:10.1039/b715663d

data_7003343
_publ_section_title
;
 Diimine supported group 10 hydroxo, oxo, amido, and imido complexes
;
_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              2314
_journal_page_last               2327
_journal_paper_doi               10.1039/b715663d
_journal_year                    2008
_chemical_formula_moiety
'C52 H67 N2 O3 Pt3 3+, 3(S1 F3 O3 C1 1-), Cl2 C1 H2'
_chemical_formula_sum            'C56 H69 Cl2 F9 N2 O12 Pt3 S3'
_chemical_formula_weight         1885.48
_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                93.3520(10)
_cell_angle_beta                 92.0490(10)
_cell_angle_gamma                117.1220(10)
_cell_formula_units_Z            2
_cell_length_a                   14.1910(10)
_cell_length_b                   14.2422(10)
_cell_length_c                   17.7064(13)
_cell_measurement_reflns_used    5281
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.284
_cell_measurement_theta_min      2.725
_cell_volume                     3171.8(4)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;
L. J. Barbour, X-Seed - Graphical Interface to
SHELX-97 and POV-Ray, 1999
ORTEP (Johnson, 1976), ORTEP 3 for Windows (L. J. Farrugia, 1997)
;
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 1997), L. J. Barbour, X-Seed - Graphical Interface to
SHELX-97 and POV-Ray, 1999
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.1140
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22962
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    6.869
_exptl_absorpt_correction_T_max  0.4256
_exptl_absorpt_correction_T_min  0.1972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Data were corrected for decay and absorption using the program SADABS
based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995).
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.572
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         13697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0491
_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^)+(0.0423P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                8791
_reflns_number_total             13697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715663d.txt
_cod_data_source_block           Hydroxo_trimer_(7)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7003343