Syntheses, Structures, and Dynamic Properties of Dicobalt π Complexes of Diplatinum Polyynediyl Complexes
Kuhn, Helene; Hampel, Frank; Gladysz, John A.; Organometallics 28 (2009) 4979–; doi:10.1021/om9005017

data_4069910
_publ_section_title
;
 Syntheses, Structures, and Dynamic Properties of Dicobalt \p Complexes of
 Diplatinum Polyynediyl Complexes
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4979
_journal_paper_doi               10.1021/om9005017
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C137.5 H113 Cl Co2 F10 O5 P6 Pt2'
_chemical_formula_weight         2764.59
_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                79.3140(10)
_cell_angle_beta                 71.1860(10)
_cell_angle_gamma                82.2230(10)
_cell_formula_units_Z            2
_cell_length_a                   16.2380(3)
_cell_length_b                   19.5179(4)
_cell_length_c                   23.3774(4)
_cell_measurement_reflns_used    24248
_cell_measurement_temperature    173(2)
_cell_volume                     6868.8(2)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL NT'
_computing_publication_material  'SHEXLTL NT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48032
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         4.21
_exptl_absorpt_coefficient_mu    2.419
_exptl_absorpt_correction_T_max  0.7939
_exptl_absorpt_correction_T_min  0.6433
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2770
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.520
_refine_diff_density_min         -1.539
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1493
_refine_ls_number_reflns         26225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.124
_refine_ls_shift/su_mean         0.089
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0795P)^2^+35.4404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1901
_reflns_number_gt                18337
_reflns_number_total             26225
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9005017_si_001.cif
_cod_data_source_block           hk01_2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C137.50 H113 Cl Co2 F10 O5 P6 Pt2'
_cod_database_code               4069910