Molecular Triangle of Palladium(II) and Its Anion Binding Properties
Zengquan Qin; Michael C. Jennings; Richard J. Puddephatt; Inorganic Chemistry 41 (2002) 3967–3974; doi:10.1021/ic020227q

data_4318265
_publ_section_title
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 Molecular Triangle of Palladium(II) and Its Anion Binding Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3967
_journal_page_last               3974
_journal_paper_doi               10.1021/ic020227q
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C75.8 H99 Cl8.1 N15 O14 Pd3'
_chemical_formula_weight         2050.65
_chemical_name_systematic
;
  ?
;
_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                 121.287(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.448(2)
_cell_length_b                   29.2839(17)
_cell_length_c                   23.9856(18)
_cell_measurement_temperature    200(2)
_cell_volume                     23679(3)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.885
_diffrn_measured_fraction_theta_max 0.885
_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  0.199
_diffrn_reflns_av_sigmaI/netI    0.3015
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52691
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_T_max  0.9505
_exptl_absorpt_correction_T_min  0.8640
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shoebox
_exptl_crystal_F_000             8372
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.618
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     924
_refine_ls_number_reflns         18524
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.3537
_refine_ls_R_factor_gt           0.1602
_refine_ls_shift/su_max          1.223
_refine_ls_shift/su_mean         0.097
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3830
_refine_ls_wR_factor_ref         0.4584
_reflns_number_gt                5488
_reflns_number_total             18524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020227q_5.cif
_cod_data_source_block           complex5d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C75.80 H99 Cl8.10 N15 O14 Pd3'
_cod_database_code               4318265