Palladium-Assisted Formation of an Indacenediide Ligand
Vicente, José; Martínez-Viviente, Eloísa; Fernández-Rodríguez, María-José; Jones, Peter G.; Organometallics 28 (2009) 5845–; doi:10.1021/om900770m

data_4070383
_publ_section_title
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 Palladium-Assisted Formation of an Indacenediide Ligand
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5845
_journal_paper_doi               10.1021/om900770m
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C65 H70 Cl2 F6 N4 O6 Pd2 S2'
_chemical_formula_weight         1465.07
_chemical_name_systematic
;
 ?
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_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                93.796(4)
_cell_angle_beta                 103.789(4)
_cell_angle_gamma                112.947(4)
_cell_formula_units_Z            2
_cell_length_a                   13.6279(6)
_cell_length_b                   13.8070(6)
_cell_length_c                   19.2244(10)
_cell_measurement_reflns_used    43018
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.7364
_cell_measurement_theta_min      3.5289
_cell_volume                     3183.4(3)
_computing_cell_refinement
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_data_collection
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CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_data_reduction
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Goniometer Xcalibur, detector: Atlas (Nova)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51588
_diffrn_reflns_theta_full        72.50
_diffrn_reflns_theta_max         75.96
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    6.547
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50272
_exptl_absorpt_correction_type   multi-scan
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.825
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         13164
_refine_ls_number_restraints     447
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0712P)^2^+4.7897P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                12413
_reflns_number_total             13164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900770m_si_002.cif
_cod_data_source_block           dunk
_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 
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_cod_database_code               4070383