#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/11/7011130.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_7011130
loop_
_publ_author_name
'Michael I. Bruce'
'Karine Costuas'
'Jean-François Halet'
'Ben C. Hall'
'Paul J. Low'
'Brian K. Nicholson'
'Brian W. Skelton'
'Allan H. White'
_publ_section_title
;
 Preparation of buta-1,3-diynyl complexes of platinum(II) and their use
 in the construction of neutral molecular squares: synthesis,
 structural and theoretical characterisation of
 cyclo-{Pt(μ-CCCC)(dppe)}4 and related chemistry
;
_journal_issue                   3
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              383
_journal_page_last               398
_journal_paper_doi               10.1039/b107929h
_journal_year                    2002
_chemical_formula_sum            'C36 H30 Cl4 P2 Pt'
_chemical_formula_weight         861.48
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 109.59(6)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   28.611(16)
_cell_length_b                   8.958(3)
_cell_length_c                   14.718(14)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    293
_cell_measurement_theta_max      21.6
_cell_measurement_theta_min      18.5
_cell_volume                     3554(4)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  xtal
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
CAD4 diffractometer
;
_diffrn_measurement_method       '2θ-ω scans'
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5002
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         14
_exptl_absorpt_coefficient_mu    4.363
_exptl_absorpt_correction_T_max  .43
_exptl_absorpt_correction_T_min  .24
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
XTAL absorb               
;
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.54
_refine_diff_density_min         -1.23
_refine_ls_goodness_of_fit_all   1.76
_refine_ls_goodness_of_fit_ref   1.95
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .099
_refine_ls_R_factor_gt           .071
_refine_ls_shift/su_max          .045
_refine_ls_shift/su_mean         .0018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .076
_refine_ls_wR_factor_ref         .074
_reflns_limit_h_max              34
_reflns_limit_h_min              0
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              -19
_reflns_number_gt                3371
_reflns_number_observed          3371
_reflns_number_total             5002
_reflns_threshold_expression     'I    > 3.00 sig(I   )'
_cod_data_source_file            b107929h.txt
_cod_data_source_block           br494
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      C_1_2/c_1
_cod_original_formula_sum        'C36 H30 Cl4 P2 Pt1'
_cod_database_code               7011130
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,+y,1/2-z
-x,-y,-z
+x,-y,1/2+z
1/2+x,1/2+y,+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt .50000 .42563(6) .75000 .0368(3) Uani ? ? 1.00000 ? ?
C1 .5445(3) .5809(13) .7210(8) .043(5) Uani ? ? 1.00000 ? ?
C2 .5660(4) .6708(12) .6929(9) .046(6) Uani ? ? 1.00000 ? ?
C3 .5888(4) .7729(14) .6536(10) .058(7) Uani ? ? 1.00000 ? ?
C4 .6051(6) .8660(16) .6186(13) .086(10) Uani ? ? 1.00000 ? ?
P .55077(9) .2407(3) .7336(2) .0395(14) Uani ? ? 1.00000 ? ?
C0 .5157(4) .0648(12) .7184(10) .057(6) Uani ? ? 1.00000 ? ?
C11 .6050(3) .2159(12) .8404(8) .040(5) Uani ? ? 1.00000 ? ?
C12 .6322(5) .0858(14) .8592(10) .061(7) Uani ? ? 1.00000 ? ?
C13 .6743(5) .0734(17) .9363(12) .073(8) Uani ? ? 1.00000 ? ?
C14 .6907(5) .193(2) .9972(11) .075(9) Uani ? ? 1.00000 ? ?
C15 .6637(6) .3235(17) .9816(12) .083(9) Uani ? ? 1.00000 ? ?
C16 .6213(4) .3333(14) .9040(10) .060(7) Uani ? ? 1.00000 ? ?
C21 .5737(4) .2518(11) .6350(9) .043(6) Uani ? ? 1.00000 ? ?
C22 .6248(4) .2545(14) .6489(9) .051(6) Uani ? ? 1.00000 ? ?
C23 .6398(4) .2627(14) .5704(12) .064(8) Uani ? ? 1.00000 ? ?
C24 .6070(5) .2672(14) .4777(10) .058(7) Uani ? ? 1.00000 ? ?
C25 .5573(5) .2623(16) .4666(9) .064(7) Uani ? ? 1.00000 ? ?
C26 .5405(4) .2605(16) .5421(10) .065(8) Uani ? ? 1.00000 ? ?
Cl1 .7479(2) .5284(8) .7411(5) .142(4) Uani ? ? 1.00000 ? ?
Cl2 .71532(18) .6681(7) .8827(5) .128(4) Uani ? ? 1.00000 ? ?
C0' .6980(6) .595(3) .7650(19) .18(2) Uani ? ? 1.00000 ? ?
H4 .61881 .94462 .58890 .03500 Uiso ? ? 1.00000 ? ?
H0a .49441 .05273 .65180 .07600 Uiso ? ? 1.00000 ? ?
H0b .53804 -.01997 .73284 .07600 Uiso ? ? 1.00000 ? ?
H12 .62140 .00053 .81511 .07800 Uiso ? ? 1.00000 ? ?
H13 .69272 -.02069 .94952 .09200 Uiso ? ? 1.00000 ? ?
H14 .72115 .18491 1.05212 .09400 Uiso ? ? 1.00000 ? ?
H15 .67522 .40772 1.02597 .09400 Uiso ? ? 1.00000 ? ?
H16 .60236 .42485 .89258 .06900 Uiso ? ? 1.00000 ? ?
H22 .64918 .25020 .71491 .06700 Uiso ? ? 1.00000 ? ?
H23 .67492 .26635 .57995 .08400 Uiso ? ? 1.00000 ? ?
H24 .61864 .27372 .42173 .07100 Uiso ? ? 1.00000 ? ?
H25 .53293 .25898 .40144 .07700 Uiso ? ? 1.00000 ? ?
H26 .50504 .26438 .53071 .07500 Uiso ? ? 1.00000 ? ?
H0'a .68219 .67421 .71634 .26000 Uiso ? ? 1.00000 ? ?
H0'b .67280 .51883 .75347 .26000 Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 144 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 0 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
P ? 0 8 .09 .095 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 120 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Pt ? 0 4 -2.352 8.388 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Cl ? 0 16 .132 .159 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
12 4 7
-12 -4 -7
0 6 10
0 -6 10
20 6 0
20 -6 0
-20 6 0
20 0 -12
-20 0 12
-22 0 -8
0 0 10
0 0 -10
0 8 0
28 0 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Pt P . . . 90.5(3) ?
C1 Pt C1 . . '2 656' 93.2(5) ?
C1 Pt P . . '2 656' 173.7(3) ?
P Pt C1 . . '2 656' 173.7(3) ?
P Pt P . . '2 656' 86.20(11) ?
C1 Pt P '2 656' . '2 656' 90.5(3) ?
Pt C1 C2 . . . 171.7(9) ?
C1 C2 C3 . . . 175.9(12) ?
C2 C3 C4 . . . 175.0(14) ?
C3 C4 H4 . . . 179.9(16) ?
Pt P C0 . . . 107.2(4) ?
Pt P C11 . . . 112.9(4) ?
Pt P C21 . . . 118.0(3) ?
C0 P C11 . . . 105.9(5) ?
C0 P C21 . . . 106.5(6) ?
C11 P C21 . . . 105.7(5) ?
P C0 H0a . . . 110.5(10) ?
P C0 H0b . . . 110.6(8) ?
P C0 C0 . . '2 656' 110.0(8) ?
H0a C0 H0b . . . 106.2(12) ?
H0a C0 C0 . . '2 656' 108.9(9) ?
H0b C0 C0 . . '2 656' 110.7(12) ?
P C11 C12 . . . 122.6(8) ?
P C11 C16 . . . 119.3(8) ?
C12 C11 C16 . . . 118.0(9) ?
C11 C12 C13 . . . 121.4(12) ?
C11 C12 H12 . . . 119.6(10) ?
C13 C12 H12 . . . 119.0(13) ?
C12 C13 C14 . . . 119.7(13) ?
C12 C13 H13 . . . 120.4(14) ?
C14 C13 H13 . . . 119.9(13) ?
C13 C14 C15 . . . 120.3(12) ?
C13 C14 H14 . . . 119.9(16) ?
C15 C14 H14 . . . 119.8(16) ?
C14 C15 C16 . . . 119.1(14) ?
C14 C15 H15 . . . 119.9(13) ?
C16 C15 H15 . . . 121.0(14) ?
C11 C16 C15 . . . 121.5(12) ?
C11 C16 H16 . . . 119.2(10) ?
C15 C16 H16 . . . 119.3(13) ?
P C21 C22 . . . 122.0(9) ?
P C21 C26 . . . 119.4(9) ?
C22 C21 C26 . . . 118.6(13) ?
C21 C22 C23 . . . 119.0(10) ?
C21 C22 H22 . . . 119.8(13) ?
C23 C22 H22 . . . 121.2(11) ?
C22 C23 C24 . . . 122.7(12) ?
C22 C23 H23 . . . 119.0(13) ?
C24 C23 H23 . . . 118.3(17) ?
C23 C24 C25 . . . 116.8(14) ?
C23 C24 H24 . . . 121.4(13) ?
C25 C24 H24 . . . 121.8(11) ?
C24 C25 C26 . . . 122.8(11) ?
C24 C25 H25 . . . 119.0(14) ?
C26 C25 H25 . . . 118.2(13) ?
C21 C26 C25 . . . 120.0(11) ?
C21 C26 H26 . . . 120.2(15) ?
C25 C26 H26 . . . 119.8(12) ?
Cl1 C0' Cl2 . . . 111.0(10) ?
Cl1 C0' H0'a . . . 108(2) ?
Cl1 C0' H0'b . . . 111(2) ?
Cl2 C0' H0'a . . . 110(2) ?
Cl2 C0' H0'b . . . 113(2) ?
H0'a C0' H0'b . . . 104.1(16) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pt C1 . . 2.025(12) ?
Pt P . . 2.269(3) ?
Pt C1 . '2 656' 2.025(12) ?
Pt P . '2 656' 2.269(3) ?
C1 C2 . . 1.170(17) ?
C2 C3 . . 1.361(19) ?
C3 C4 . . 1.16(2) ?
C4 H4 . . .979(18) ?
P C0 . . 1.840(11) ?
P C11 . . 1.815(9) ?
P C21 . . 1.784(15) ?
C0 H0a . . .971(12) ?
C0 H0b . . .969(11) ?
C0 C0 . '2 656' 1.49(2) ?
C11 C12 . . 1.377(16) ?
C11 C16 . . 1.380(17) ?
C12 C13 . . 1.354(17) ?
C12 H12 . . .983(13) ?
C13 C14 . . 1.37(2) ?
C13 H13 . . .978(15) ?
C14 C15 . . 1.38(2) ?
C14 H14 . . .973(12) ?
C15 C16 . . 1.362(18) ?
C15 H15 . . .980(15) ?
C16 H16 . . .966(12) ?
C21 C22 . . 1.408(16) ?
C21 C26 . . 1.380(16) ?
C22 C23 . . 1.36(2) ?
C22 H22 . . .989(11) ?
C23 C24 . . 1.373(18) ?
C23 H23 . . .968(12) ?
C24 C25 . . 1.376(19) ?
C24 H24 . . .988(16) ?
C25 C26 . . 1.35(2) ?
C25 H25 . . .980(11) ?
C26 H26 . . .973(11) ?
Cl1 C0' . . 1.69(2) ?
Cl2 C0' . . 1.76(3) ?
C0' H0'a . . 1.00(3) ?
C0' H0'b . . .96(2) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Pt C2 3.186(12) . . ?
Pt C2 3.186(12) . '2 656' ?
Pt C0 3.317(11) . . ?
Pt C0 3.317(11) . '2 656' ?
Pt C11 3.413(10) . '2 656' ?
Pt C11 3.413(10) . . ?
Pt C21 3.482(13) . . ?
Pt C21 3.482(13) . '2 656' ?
Pt H16 2.976(2) . '2 656' ?
Pt H16 2.976(2) . . ?
C1 C1 2.943(17) . '2 656' ?
C1 C3 2.529(18) . . ?
C1 P 3.055(12) . . ?
C2 C4 2.51(2) . . ?
C2 P 3.946(11) . . ?
C3 H4 2.135(14) . . ?
C3 H0'a 2.669(11) . . ?
P P 3.101(5) . '2 656' ?
P C0 2.739(13) . '2 656' ?
P C12 2.808(12) . . ?
P C16 2.767(12) . . ?
P C22 2.799(14) . . ?
P C23 4.049(17) . . ?
P C25 4.000(15) . . ?
P C26 2.739(16) . . ?
P H0a 2.969(4) . '2 656' ?
P H0a 2.362(3) . . ?
P H0b 3.605(3) . '2 656' ?
P H0b 2.362(3) . . ?
P H12 2.920(3) . . ?
P H16 2.839(3) . . ?
P H22 2.920(3) . . ?
P H26 2.837(4) . . ?
C0 C11 2.917(14) . . ?
C0 C21 2.903(18) . . ?
C0 H0a 2.029(15) . '2 656' ?
C0 H0b 2.049(13) . '2 656' ?
C11 C13 2.382(16) . . ?
C11 C14 2.753(15) . . ?
C11 C15 2.393(17) . . ?
C11 C21 2.869(17) . . ?
C11 H12 2.049(11) . . ?
C11 H16 2.034(11) . . ?
C11 H22 2.582(13) . . ?
C12 C14 2.359(18) . . ?
C12 C15 2.74(2) . . ?
C12 C16 2.363(18) . . ?
C12 H13 2.032(12) . . ?
C13 C15 2.39(2) . . ?
C13 C16 2.732(19) . . ?
C13 H12 2.022(14) . . ?
C13 H14 2.041(14) . . ?
C14 C16 2.362(18) . . ?
C14 H13 2.045(18) . . ?
C14 H15 2.050(18) . . ?
C15 Cl2 3.908(18) . . ?
C15 H14 2.044(14) . . ?
C15 H16 2.020(14) . . ?
C16 H15 2.048(12) . . ?
C21 C23 2.39(2) . . ?
C21 C24 2.79(2) . . ?
C21 C25 2.364(19) . . ?
C21 H22 2.084(9) . . ?
C21 H26 2.051(9) . . ?
C22 C24 2.40(2) . . ?
C22 C25 2.730(16) . . ?
C22 C26 2.397(14) . . ?
C22 H23 2.017(14) . . ?
C23 C25 2.342(16) . . ?
C23 C26 2.729(17) . . ?
C23 H22 2.056(17) . . ?
C23 H24 2.067(16) . . ?
C24 C26 2.39(2) . . ?
C24 Cl2 3.847(17) . '4 564' ?
C24 H23 2.020(11) . . ?
C24 H25 2.040(11) . . ?
C25 H24 2.074(15) . . ?
C25 H26 2.018(15) . . ?
C26 H25 2.008(15) . . ?
Cl1 Cl1 4.486(10) . '6 646' ?
Cl1 Cl1 4.486(10) . '6 656' ?
Cl1 Cl2 2.843(10) . . ?
Cl1 Cl2 4.017(10) . '6 646' ?
Cl1 H14 3.449(7) . '7 657' ?
Cl1 H15 3.202(6) . '4 564' ?
Cl1 H22 3.430(6) . '6 656' ?
Cl1 H23 3.530(6) . '6 656' ?
Cl1 H23 3.489(6) . . ?
Cl1 H0'a 2.216(6) . . ?
Cl1 H0'b 2.217(6) . . ?
Cl2 Cl2 3.663(9) . '7 667' ?
Cl2 H13 3.096(6) . '1 565' ?
Cl2 H13 3.226(5) . '7 657' ?
Cl2 H14 3.613(6) . '7 657' ?
Cl2 H15 3.581(7) . . ?
Cl2 H23 3.515(8) . '4 565' ?
Cl2 H23 3.127(6) . '6 656' ?
Cl2 H24 3.052(6) . '4 565' ?
Cl2 H0'a 2.311(7) . . ?
Cl2 H0'b 2.310(6) . . ?
H0a H0b 1.5513(9) . . ?
H0a H0b 2.2860(15) . '2 656' ?
H0b H0b 2.3939(13) . '2 656' ?
H0b H12 2.2916(14) . . ?
H12 H13 2.3252(17) . . ?
H13 H14 2.3474(10) . . ?
H14 H15 2.3494(7) . . ?
H15 H16 2.3407(17) . . ?
H22 H23 2.3430(19) . . ?
H23 H24 2.346(2) . . ?
H24 H25 2.3726(14) . . ?
H25 H26 2.2972(18) . . ?
H0'a H0'b 1.5513(5) . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
