Pd...H-C Interactions. Preparation and Structure of Orthometalated Tetranuclear Complexes of Palladium(II) and Platinum(II)
Tatsuya Kawamoto; Isoroku Nagasawa; Hiro Kuma; Yoshihiko Kushi; Inorganic Chemistry 35 (1996) 2427–2432; doi:10.1021/ic950769q

data_4323802
_publ_section_title
;
 Pd...H-C Interactions. Preparation and Structure of Orthometalated
 Tetranuclear Complexes of Palladium(II) and Platinum(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2427
_journal_page_last               2432
_journal_paper_doi               10.1021/ic950769q
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C18 H14 N O0.5 Pd S'
_chemical_formula_weight         390.77
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   15.798(3)
_cell_length_b                   15.798(3)
_cell_length_c                   23.728(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.82
_cell_measurement_theta_min      11.64
_cell_volume                     5922.0(19)
_computing_cell_refinement
'MSC/AFC Diffractometer Control Software (Rigaku Corporation, 1991)   '
_computing_data_collection
'MSC/AFC Diffractometer Control Software (Rigaku Corporation, 1991)   '
_computing_data_reduction
'MSC/AFC Diffractometer Control Software (Rigaku Corporation, 1991)   '
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'CRYSTAN (Mac Science, 1995)   '
_computing_structure_refinement  'UNICSIII (Sakurai and Kobayashi, 1979)    '
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device_type  'Rigaku AFC-5'
_diffrn_measurement_method       theta/omega
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4703
_diffrn_reflns_theta_max         30
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.75
_exptl_crystal_description       'Square bipyramidal'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.8
_refine_diff_density_min         -0.8
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_restrained_S_obs      3.9473
_refine_ls_R_factor_obs          0.0610
_refine_ls_shift/esd_max         0.3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w =  1/ [sigma^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          2284
_reflns_number_total             4233
_reflns_observed_criterion       >3sigma(F)
_cod_data_source_file            ic950769q_2.cif
_cod_data_source_block           '[Pd~4~(1-nabz)~4~](2)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/ [sigma^2^(Fo)]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/ [sigma^2^(Fo)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5921.7(20)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C18 H14 N Pd S O0.5'
_cod_database_code               4323802