Regioselective Catenation of Dinuclear Palladium and Platinum Metallocycles Promoted by π...π Interactions
Víctor Blanco; Dolores Abella; Elena Pía; Carlos Platas-Iglesias; Carlos Peinador; José M. Quintela; Inorganic Chemistry 48 (2009) 4098–4107; doi:10.1021/ic8022425

data_4302075
_publ_section_title
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Regioselective Catenation of Dinuclear Palladium and Platinum Metallocycles
Promoted by \p...\p Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4098
_journal_page_last               4107
_journal_paper_doi               10.1021/ic8022425
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C118 H144 F18 N14 O38 Pd2 S6'
_chemical_formula_weight         3113.63
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.940(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.496(3)
_cell_length_b                   20.953(4)
_cell_length_c                   20.969(4)
_cell_measurement_reflns_used    950
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.654
_cell_measurement_theta_min      2.1805
_cell_volume                     6772(2)
_computing_cell_refinement       ' Bruker SMART '
_computing_data_collection       ' Bruker SMART '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  ' Bruker CCD SMART1000 '
_diffrn_measurement_method       ' omega and phi 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13318
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.9125
_exptl_absorpt_correction_T_min  0.7802
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.077
_refine_diff_density_min         -2.654
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         13318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+42.9710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                8884
_reflns_number_total             13318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8022425_si_002_2.cif
_cod_data_source_block           jq02pv1n
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'multi scan' changed
to 'multi-scan' 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 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4302075