Self-Assembly of Polymer and Sheet Structures in Palladium(II) Complexes Containing Carboxylic Acid Substituents
Zengquan Qin; Michael C. Jennings; Richard J. Puddephatt; Kenneth W. Muir; Inorganic Chemistry 41 (2002) 5174–5186; doi:10.1021/ic020239b

data_4318561
_publ_section_title
;
 Self-Assembly of Polymer and Sheet Structures in Palladium(II) Complexes
 Containing Carboxylic Acid Substituents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5174
_journal_page_last               5186
_journal_paper_doi               10.1021/ic020239b
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C45.63 H45.25 F6 N2 O10.88 P2 Pd S4'
_chemical_formula_weight         1206.17
_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                75.76(3)
_cell_angle_beta                 84.96(3)
_cell_angle_gamma                72.70(3)
_cell_formula_units_Z            4
_cell_length_a                   12.254(3)
_cell_length_b                   19.737(4)
_cell_length_c                   23.865(5)
_cell_measurement_temperature    150(2)
_cell_volume                     5341(2)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL 5.1'
_computing_publication_material  'Bruker SHELXTL 5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phi/omega 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  0.1190
_diffrn_reflns_av_sigmaI/netI    0.1640
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51930
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.9535
_exptl_absorpt_correction_T_min  0.8309
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.447
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1327
_refine_ls_number_reflns         19353
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          3.124
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0738P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1593
_reflns_number_gt                9896
_reflns_number_total             19353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020239b_10.cif
_cod_data_source_block           complex13
_cod_original_cell_volume        5340.9(19)
_cod_database_code               4318561