#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/38/4323810.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_4323810
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            'C36 H26 Cl6 N2 Pd S2'
_chemical_formula_weight         869.83
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.208(3)
_cell_length_b                   18.227(4)
_cell_length_c                   14.398(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12.13
_cell_measurement_theta_min      10.03
_cell_volume                     3717(2)
_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_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8188
_diffrn_reflns_theta_max         25
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_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     529
_refine_ls_restrained_S_obs      1.5813
_refine_ls_R_factor_obs          0.0630
_refine_ls_shift/esd_max         0.5
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w =  1/ [sigma²(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.053
_reflns_number_observed          2970
_reflns_number_total             7369
_reflns_observed_criterion       >3sigma(F)
_cod_data_source_file            ic950769q_1.cif
_cod_data_source_block           C34H24N2PdS2.2CHCl3
_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        3717.0(23)
_cod_original_formula_sum        'C36 H26 N2 Pd S2 Cl6'
_cod_database_code               4323810
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Pd1 0.3946(1) 0.8931(0) 0.6879(1) 0.034
Cl1 0.0687(3) 0.8419(3) 0.7969(4) 0.137
Cl2 0.1339(3) 0.9860(2) 0.7703(3) 0.105
Cl3 0.0242(3) 0.9142(3) 0.6259(3) 0.126
Cl4 0.3594(5) 0.7363(3) 0.4251(4) 0.203
Cl5 0.5221(3) 0.7172(3) 0.5365(4) 0.144
Cl6 0.3843(6) 0.6110(3) 0.5274(4) 0.238
S1 0.3278(2) 0.7853(2) 0.7266(2) 0.049
S2 0.2923(2) 0.9016(2) 0.5585(2) 0.050
N1 0.4761(5) 0.8798(4) 0.8140(5) 0.036
N2 0.4487(5) 0.9903(4) 0.6356(5) 0.036
C1 0.4239(7) 0.7546(5) 0.8021(7) 0.046
C2 0.4936(6) 0.8034(5) 0.8375(6) 0.036
C3 0.5733(7) 0.7776(5) 0.8930(7) 0.043
C4 0.5776(8) 0.7051(5) 0.9147(7) 0.056
C5 0.5081(9) 0.6574(6) 0.8817(8) 0.068
C6 0.4337(8) 0.6801(6) 0.8261(8) 0.057
C7 0.5074(7) 0.9274(5) 0.8728(6) 0.040
C8 0.4885(7) 1.0061(5) 0.8671(6) 0.039
C9 0.4020(7) 1.0324(5) 0.8356(7) 0.048
Cl0 0.3777(8) 1.1071(6) 0.8348(7) 0.064
C11 0.4447(10) 1.1548(6) 0.8708(8) 0.078
C12 0.6056(10) 1.1835(7) 0.9435(10) 0.098
C13 0.6910(10) 1.1578(7) 0.9775(9) 0.093
C14 0.7133(9) 1.0862(7) 0.9789(10) 0.089
C15 0.6507(7) 1.0308(6) 0.9383(7) 0.057
C16 0.5603(7) 1.0552(5) 0.9032(6) 0.045
C17 0.5383(8) 1.1312(5) 0.9063(7) 0.059
C18 0.2952(6) 0.9976(6) 0.5538(6) 0.044
C19 0.3738(6) 1.0353(5) 0.5942(6) 0.035
C20 0.3889(7) 1.1099(6) 0.5979(7) 0.053
C21 0.3001(8) 1.1501(6) 0.5583(9) 0.068
C22 0.2260(8) 1.1147(7) 0.5156(8) 0.073
C23 0.2200(6) 1.0408(6) 0.5137(7) 0.056
C24 0.5344(6) 1.0104(5) 0.6290(6) 0.038
C25 0.6172(6) 0.9690(5) 0.6671(6) 0.043
C26 0.6184(6) 0.8934(6) 0.6620(7) 0.051
C27 0.6969(8) 0.8527(6) 0.6968(8) 0.067
C28 0.7735(8) 0.8871(7) 0.7379(8) 0.076
C29 0.8582(8) 0.9993(9) 0.7824(8) 0.096
C30 0.8610(9) 1.0723(9) 0.7845(9) 0.105
C31 0.7870(9) 1.1195(8) 0.7520(8) 0.094
C32 0.7050(8) 1.0851(6) 0.7126(7) 0.063
C33 0.6976(6) 1.0078(6) 0.7061(6) 0.051
C34 0.7770(7) 0.9640(7) 0.7425(7) 0.067
C35 0.1095(7) 0.9031(7) 0.7176(8) 0.068
C36 0.4061(9) 0.6980(8) 0.5276(8) 0.090
