#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:14:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179052 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/14/4301417.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_4301417
loop_
_publ_author_name
'Claudia Cavazza'
'Fabrizia Fabrizi de Biani'
'Tiziana Funaioli'
'Piero Leoni'
'Fabio Marchetti'
'Lorella Marchetti'
'Piero Zanello'
_publ_contact_author_address
;      Dipartimento di Chimica e Chimica Industriale
      Università di Pisa
      Via Risorgimento, 35
      56126 Pisa
      Italy
;
_publ_contact_author_email       leo@dcci.unipi.it
_publ_contact_author_fax         '+39 050 2219260'
_publ_contact_author_name        'Professor Piero Leoni'
_publ_contact_author_phone       '+39 050 2219217'
_publ_section_title
;
Synthesis and Electrochemical Characterization of Halide, Isocyanide, and
Alkynyl Synthons Containing the Encumbered Triangular Cluster Unit
Pt3(μ-PtBu2)3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1385
_journal_page_last               1397
_journal_paper_doi               10.1021/ic801268v
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C34 H58 Br O2 P3 Pt3'
_chemical_formula_sum            'C34 H58 Br O2 P3 Pt3'
_chemical_formula_weight         1256.89
_chemical_name_systematic
;
tris(μ-2-di-t-butylphosphido)-4-bromophenylacetylide-dicarbonyl
triplatinum(i,i,ii)
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9827(16)
_cell_length_b                   19.038(2)
_cell_length_c                   13.9367(15)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    566(2)
_cell_measurement_theta_max      12.452
_cell_measurement_theta_min      2.152
_cell_volume                     4240.6(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'WINGX-1.64 (Farrugia, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, Giacovazzo et al. 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2766
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.14
_diffrn_source                   'sealed tube'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.9500
_exptl_absorpt_correction_T_max  0.3507
_exptl_absorpt_correction_T_min  0.0901
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
a grid of 12 x 10 x 32 =  3840 sampling points was used
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Table
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.133
_refine_diff_density_min         -2.155
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0408P)²+8.0913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0797
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                1612
_reflns_number_total             2245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801268v_si_001_1.cif
_cod_data_source_block           plapbfa
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4240.7(8)
_cod_original_sg_symbol_H-M      'C m c m '
_cod_database_code               4301417
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.0000 0.35830(4) 0.2500 0.0580(2) Uani 1 4 d S . .
Pt2 Pt 0.10023(3) 0.23411(3) 0.2500 0.05468(16) Uani 1 2 d S . .
P1 P 0.1417(2) 0.34869(18) 0.2500 0.0612(9) Uani 1 2 d S . .
P2 P 0.0000 0.1477(2) 0.2500 0.0508(10) Uani 1 4 d S . .
O1 O 0.2591(9) 0.1545(8) 0.2500 0.186(9) Uani 1 2 d S . .
C1 C 0.1979(11) 0.1851(9) 0.2500 0.117(8) Uani 1 2 d S . .
C2 C 0.0000 0.4640(11) 0.2500 0.089(7) Uani 1 4 d S . .
C3 C 0.0000 0.5264(13) 0.2500 0.104(9) Uani 1 4 d S . .
C4 C 0.0000 0.6020(11) 0.2500 0.078(6) Uani 1 4 d S . .
C5 C 0.0000 0.6370(9) 0.3347(12) 0.113(7) Uani 1 2 d S . .
H5 H 0.0000 0.6127 0.3926 0.135 Uiso 1 2 calc SR . .
C6 C 0.0000 0.7105(8) 0.3335(15) 0.117(7) Uani 1 2 d S . .
H6 H 0.0000 0.7352 0.3911 0.140 Uiso 1 2 calc SR . .
C7 C 0.0000 0.7458(8) 0.2500 0.060(5) Uani 1 4 d S . .
Br Br 0.0000 0.84459(11) 0.2500 0.0928(8) Uani 1 4 d S . .
C1P C 0.1945(7) 0.3771(7) 0.3634(9) 0.094(4) Uani 1 1 d . . .
C2P C 0.2040(11) 0.4573(7) 0.3674(14) 0.192(10) Uani 1 1 d . . .
H2P1 H 0.1499 0.4789 0.3621 0.289 Uiso 1 1 calc R . .
H2P2 H 0.2388 0.4727 0.3154 0.289 Uiso 1 1 calc R . .
H2P3 H 0.2291 0.4705 0.4273 0.289 Uiso 1 1 calc R . .
C3P C 0.2797(7) 0.3452(10) 0.3721(11) 0.156(8) Uani 1 1 d . . .
H3P1 H 0.3145 0.3618 0.3209 0.235 Uiso 1 1 calc R . .
H3P2 H 0.2753 0.2950 0.3685 0.235 Uiso 1 1 calc R . .
H3P3 H 0.3039 0.3582 0.4326 0.235 Uiso 1 1 calc R . .
C4P C 0.1403(9) 0.3536(10) 0.4428(9) 0.150(7) Uani 1 1 d . . .
H4P1 H 0.0857 0.3740 0.4357 0.225 Uiso 1 1 calc R . .
H4P2 H 0.1641 0.3683 0.5028 0.225 Uiso 1 1 calc R . .
H4P3 H 0.1359 0.3033 0.4417 0.225 Uiso 1 1 calc R . .
C5P C 0.0000 0.0936(8) 0.3631(13) 0.080(4) Uani 1 2 d S . .
C6P C 0.0000 0.1445(11) 0.4443(13) 0.109(6) Uani 1 2 d S . .
H6PA H 0.0000 0.1208 0.4997 0.164 Uiso 1 2 d S . .
H6PB H 0.0460 0.1715 0.4402 0.164 Uiso 1 1 d . . .
C7P C 0.0783(9) 0.0480(7) 0.3695(12) 0.154(7) Uani 1 1 d . . .
H7P1 H 0.1271 0.0771 0.3636 0.231 Uiso 1 1 calc R . .
H7P2 H 0.0778 0.0140 0.3187 0.231 Uiso 1 1 calc R . .
H7P3 H 0.0794 0.0243 0.4303 0.231 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Pt1 P1 94.62(9) . . ?
C2 Pt1 P1 94.62(9) . 3 ?
P1 Pt1 P1 170.77(18) . 3 ?
C2 Pt1 Pt2 145.881(14) . . ?
P1 Pt1 Pt2 51.26(9) . . ?
P1 Pt1 Pt2 119.50(9) 3 . ?
C2 Pt1 Pt2 145.881(14) . 3 ?
P1 Pt1 Pt2 119.50(9) . 3 ?
P1 Pt1 Pt2 51.26(9) 3 3 ?
Pt2 Pt1 Pt2 68.24(3) . 3 ?
C1 Pt2 P1 104.0(6) . . ?
C1 Pt2 P2 103.4(6) . . ?
P1 Pt2 P2 152.68(12) . . ?
C1 Pt2 Pt1 155.0(6) . . ?
P1 Pt2 Pt1 51.03(9) . . ?
P2 Pt2 Pt1 101.65(8) . . ?
C1 Pt2 Pt2 149.1(6) . 3 ?
P1 Pt2 Pt2 106.91(9) . 3 ?
P2 Pt2 Pt2 45.77(7) . 3 ?
Pt1 Pt2 Pt2 55.881(14) . 3 ?
C1P P1 C1P 115.2(8) . 10_556 ?
C1P P1 Pt1 115.2(4) . . ?
C1P P1 Pt1 115.2(4) 10_556 . ?
C1P P1 Pt2 114.1(4) . . ?
C1P P1 Pt2 114.1(4) 10_556 . ?
Pt1 P1 Pt2 77.71(10) . . ?
C5P P2 C5P 113.6(10) 10_556 . ?
C5P P2 Pt2 113.1(3) 10_556 . ?
C5P P2 Pt2 113.1(3) . . ?
C5P P2 Pt2 113.1(3) 10_556 3 ?
C5P P2 Pt2 113.1(3) . 3 ?
Pt2 P2 Pt2 88.47(15) . 3 ?
O1 C1 Pt2 179.9(18) . . ?
C3 C2 Pt1 180.000(3) . . ?
C2 C3 C4 180.000(5) . . ?
C5 C4 C5 121(2) 10_556 . ?
C5 C4 C3 119.5(11) 10_556 . ?
C5 C4 C3 119.5(11) . . ?
C4 C5 C6 118.8(17) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C7 C6 C5 120.6(17) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C6 120.1(18) 10_556 . ?
C6 C7 Br 120.0(9) 10_556 . ?
C6 C7 Br 120.0(9) . . ?
C4P C1P C3P 110.5(14) . . ?
C4P C1P C2P 109.4(14) . . ?
C3P C1P C2P 108.1(11) . . ?
C4P C1P P1 106.4(8) . . ?
C3P C1P P1 111.2(10) . . ?
C2P C1P P1 111.3(10) . . ?
C1P C2P H2P1 109.5 . . ?
C1P C2P H2P2 109.5 . . ?
H2P1 C2P H2P2 109.5 . . ?
C1P C2P H2P3 109.5 . . ?
H2P1 C2P H2P3 109.5 . . ?
H2P2 C2P H2P3 109.5 . . ?
C1P C3P H3P1 109.5 . . ?
C1P C3P H3P2 109.5 . . ?
H3P1 C3P H3P2 109.5 . . ?
C1P C3P H3P3 109.5 . . ?
H3P1 C3P H3P3 109.5 . . ?
H3P2 C3P H3P3 109.5 . . ?
C1P C4P H4P1 109.5 . . ?
C1P C4P H4P2 109.5 . . ?
H4P1 C4P H4P2 109.5 . . ?
C1P C4P H4P3 109.5 . . ?
H4P1 C4P H4P3 109.5 . . ?
H4P2 C4P H4P3 109.5 . . ?
C6P C5P C7P 109.0(11) . . ?
C6P C5P C7P 109.0(11) . 12 ?
C7P C5P C7P 110.3(15) . 12 ?
C6P C5P P2 106.3(10) . . ?
C7P C5P P2 111.1(9) . . ?
C7P C5P P2 111.1(9) 12 . ?
C5P C6P H6PA 109.2 . . ?
C5P C6P H6PB 108.9 . . ?
H6PA C6P H6PB 110.1 . . ?
C5P C7P H7P1 109.5 . . ?
C5P C7P H7P2 109.5 . . ?
H7P1 C7P H7P2 109.5 . . ?
C5P C7P H7P3 109.5 . . ?
H7P1 C7P H7P3 109.5 . . ?
H7P2 C7P H7P3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C2 2.01(2) . ?
Pt1 P1 2.272(3) . ?
Pt1 P1 2.272(3) 3 ?
Pt1 Pt2 2.8558(8) . ?
Pt1 Pt2 2.8558(8) 3 ?
Pt2 C1 1.819(18) . ?
Pt2 P1 2.280(3) . ?
Pt2 P2 2.296(3) . ?
Pt2 Pt2 3.2038(10) 3 ?
P1 C1P 1.871(12) . ?
P1 C1P 1.871(12) 10_556 ?
P2 C5P 1.883(16) 10_556 ?
P2 C5P 1.883(16) . ?
P2 Pt2 2.296(3) 3 ?
O1 C1 1.14(2) . ?
C2 C3 1.19(3) . ?
C3 C4 1.44(3) . ?
C4 C5 1.356(19) 10_556 ?
C4 C5 1.356(19) . ?
C5 C6 1.40(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.34(2) . ?
C6 H6 0.9300 . ?
C7 C6 1.34(2) 10_556 ?
C7 Br 1.882(15) . ?
C1P C4P 1.475(17) . ?
C1P C3P 1.496(17) . ?
C1P C2P 1.536(17) . ?
C2P H2P1 0.9600 . ?
C2P H2P2 0.9600 . ?
C2P H2P3 0.9600 . ?
C3P H3P1 0.9600 . ?
C3P H3P2 0.9600 . ?
C3P H3P3 0.9600 . ?
C4P H4P1 0.9600 . ?
C4P H4P2 0.9600 . ?
C4P H4P3 0.9600 . ?
C5P C6P 1.49(2) . ?
C5P C7P 1.526(13) . ?
C5P C7P 1.526(13) 12 ?
C6P H6PA 0.8941 . ?
C6P H6PB 0.8989 . ?
C7P H7P1 0.9600 . ?
C7P H7P2 0.9600 . ?
C7P H7P3 0.9600 . ?
