#------------------------------------------------------------------------------
#$Date: 2017-01-15 02:06:31 +0100 (dom 15 de ene de 2017) $
#$Revision: 190532 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/38/4323803.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4323803
loop_
_publ_author_name
'Tatsuya Kawamoto'
'Isoroku Nagasawa'
'Hiro Kuma'
'Yoshihiko Kushi'
_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            'C17 H11 N Pt S'
_chemical_formula_weight         456.44
_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                   15.496(2)
_cell_length_b                   15.496(2)
_cell_length_c                   24.348(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      3
_cell_volume                     5846.6(13)
_computing_cell_refinement       'RSLC (Rigaku Corporation, 1978)    '
_computing_data_collection       'RSLC (Rigaku Corporation, 1978)    '
_computing_data_reduction        'RSLC (Rigaku Corporation, 1978)    '
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  'CRYSTAN (Mac Science, 1995)  '
_computing_structure_refinement  'HBLS-V (Ashida,1979)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device_type  'Rigaku AFC-5'
_diffrn_measurement_method       theta/omega
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2558
_diffrn_reflns_theta_max         55
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    2.08
_exptl_crystal_description       'Square bipyramidal'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.8
_refine_diff_density_min         -0.8
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_restrained_S_obs      1.3824
_refine_ls_R_factor_obs          0.0830
_refine_ls_shift/esd_max         0.3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w =  1/ [sigma²(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.085
_reflns_number_observed          1275
_reflns_number_total             2302
_reflns_observed_criterion       >3sigma(F)
_cod_data_source_file            ic950769q_3.cif
_cod_data_source_block           '[Pt~4~(1-nabz)~4~](3)'
_cod_depositor_comments
;
 Correcting a typo in the _atom_site_label data item value
 by changing it from 'Cl0' to 'C10'.

 Antanas Vaitkus,
 2017-01-15

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        5846.3(20)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4323803
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 1/2-y, z'
'1/4-y, 3/4+x, 3/4+z'
'1/4+y, 1/4-x, 1/4+z'
'-x, -y, -z'
'x, 1/2+y, -z'
'1/4+y, 3/4-x, 3/4-z'
'1/4-y, 1/4+x, 1/4-z'
'1/2+x, 1/2+y, 1/2+z'
'1/2-x, -y, 1/2+z'
'3/4-y, 1/4+x, 1/4+z'
'3/4+y, 3/4-x, 3/4+z'
'1/2-x, 1/2-y, 1/2-z'
'1/2+x, y, 1/2-z'
'3/4+y, 1/4-x, 1/4-z'
'3/4-y, 3/4+x, 3/4-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Pt 0.0516(2) 0.3398(2) 0.0616(2) 0.031
S -0.0267(3) 0.4054(3) 0.1328(1) 0.032
N -0.0339(3) 0.3965(3) 0.0119(2) 0.029
C1 -0.1111(3) 0.4435(3) 0.0929(2) 0.028
C2 -0.1141(3) 0.4353(3) 0.0345(2) 0.030
C3 -0.1749(3) 0.4696(3) 0.0038(2) 0.048
C4 -0.2503(3) 0.5012(3) 0.0293(2) 0.033
C5 -0.2455(3) 0.5170(3) 0.0822(2) 0.072
C6 -0.1877(3) 0.4793(3) 0.1142(2) 0.055
C7 -0.0198(3) 0.3916(3) -0.0428(2) 0.033
C8 -0.0614(4) 0.3355(4) -0.0559(2) 0.045
C9 0.1029(3) 0.3090(3) 0.0089(2) 0.039
C10 0.1824(4) 0.2584(4) -0.0189(3) 0.046
C11 0.2078(3) 0.2346(3) -0.0768(2) 0.062
C12 0.1593(3) 0.2734(3) -0.1208(2) 0.044
C13 0.1895(3) 0.2497(4) -0.1711(2) 0.086
C14 0.1389(3) 0.2838(4) -0.2152(2) 0.080
C15 0.0646(4) 0.3437(4) -0.2057(2) 0.076
C16 0.0311(4) 0.3595(4) -0.1554(3) 0.040
C17 0.0901(4) 0.3221(4) -0.1085(3) 0.055
