Self-Assembly in Palladium(II) and Platinum(II) Chemistry: The Biomimetic Approach
Zengquan Qin; Michael C. Jennings; Richard J. Puddephatt; Inorganic Chemistry 42 (2003) 1956–1965; doi:10.1021/ic020322z

data_4313336
_publ_section_title
;
 Self-Assembly in Palladium(II) and Platinum(II) Chemistry: The Biomimetic
 Approach
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1956
_journal_page_last               1965
_journal_paper_doi               10.1021/ic020322z
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C100.75 H95.5 F12 N10 O20.25 P4 Pd2 S4'
_chemical_formula_weight         2463.29
_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                90.00
_cell_angle_beta                 91.3610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.0235(2)
_cell_length_b                   18.8219(2)
_cell_length_c                   30.0903(5)
_cell_measurement_temperature    200(2)
_cell_volume                     11337.2(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 0.576
_diffrn_measured_fraction_theta_max 0.576
_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  0.094
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            97553
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.8890
_exptl_absorpt_correction_T_min  0.7394
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shoebox
_exptl_crystal_F_000             5024
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.164
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1250
_refine_ls_number_reflns         28701
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.0980
_refine_ls_shift/su_max          0.158
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0814P)^2^+53.8463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2315
_refine_ls_wR_factor_ref         0.2497
_reflns_number_gt                18561
_reflns_number_total             28701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020322z_3.cif
_cod_data_source_block           complex11a
_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        'C100.75 H95.50 F12 N10 O20.25 P4 Pd2 S4'
_cod_database_code               4313336