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_4302074
_publ_section_title
;
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            'C128 H146 F18 N12 O36 P2 Pt2 S4'
_chemical_formula_weight         3350.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 108.403(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   16.663(5)
_cell_length_b                   22.104(5)
_cell_length_c                   21.824(5)
_cell_measurement_reflns_used    6531
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      42.522
_cell_measurement_theta_min      4.497
_cell_volume                     7627(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0797
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            57442
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    2.005
_exptl_absorpt_correction_T_max  0.8724
_exptl_absorpt_correction_T_min  0.7806
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             3396
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.985
_refine_diff_density_min         -1.562
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     945
_refine_ls_number_reflns         13437
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0631
_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^)+(0.1305P)^2^+12.0852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.2209
_reflns_number_gt                8729
_reflns_number_total             13437
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic8022425_si_002_1.cif
_cod_data_source_block           0814375_cbt_3_0s
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4302074