Novel Chelate Ring-Opening Induced by Silver(I) of Five-Coordinate Palladium(II) and Platinum(II) Complexes Containing Tripodal Polyphosphines
D. Fernández-Anca; M. Inés García-Seijo; Alfonso Castiñeiras; M. Esther García-Fernández; Inorganic Chemistry 47 (2008) 5685–5695; doi:10.1021/ic702419r

data_4305190
_publ_section_title
;
Novel Chelate Ring-Opening Induced by Silver(I) of Five-Coordinate
Palladium(II) and Platinum(II) Complexes Containing Tripodal Polyphosphines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5685
_journal_page_last               5695
_journal_paper_doi               10.1021/ic702419r
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C42 H42 Ag Br5 P4 Pd2'
_chemical_formula_weight         1390.86
_chemical_name_systematic
;
 [Pd4Ag2(PP3)2Br9]Br
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 95.638(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.348(8)
_cell_length_b                   9.770(3)
_cell_length_c                   35.539(11)
_cell_measurement_reflns_used    969
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.34
_cell_measurement_theta_min      2.54
_cell_volume                     9104(5)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Shelxtl'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    sir-92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0872
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9883
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    5.767
_exptl_absorpt_correction_T_max  0.6249
_exptl_absorpt_correction_T_min  0.2063
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5344
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.871
_refine_diff_density_min         -4.158
_refine_diff_density_rms         0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         9322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1879P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2599
_refine_ls_wR_factor_ref         0.3049
_reflns_number_gt                5020
_reflns_number_total             9322
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702419r-file002.cif
_cod_data_source_block           PdAgBr
_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_cell_volume        9105(5)
_cod_database_code               4305190