#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:03:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179738 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/34/7003400.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_7003400
loop_
_publ_author_name
'Jones, Cameron'
'Mills, David P.'
'Rose, Richard P.'
'Stasch, Andreas'
_publ_section_title
;
 Synthesis and structural characterisation of group 10 metal(ii) gallyl
 complexes: analogies with platinum diboration catalysts?
;
_journal_issue                   33
_journal_name_full               'Dalton Transactions'
_journal_page_first              4395
_journal_page_last               4408
_journal_paper_doi               10.1039/b715895e
_journal_year                    2008
_chemical_formula_sum            'C60 H84 Ga2 N4 Pt'
_chemical_formula_weight         1195.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                   13.484(3)
_cell_length_b                   20.568(4)
_cell_length_c                   20.344(4)
_cell_measurement_temperature    150(2)
_cell_volume                     5642(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11677
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    3.461
_exptl_absorpt_correction_T_max  0.598
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            turquoise
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.515
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6144
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0386P)²+21.5428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                4181
_reflns_number_total             6144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715895e.txt
_cod_data_source_block           compound18
_cod_original_sg_symbol_H-M      Pnna
_cod_database_code               7003400
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'
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 0.574182(18) 0.2500 0.7500 0.03286(10) Uani 1 2 d S . .
Ga1 Ga 0.44265(4) 0.17300(3) 0.74172(3) 0.03995(16) Uani 1 1 d . . .
N1 N 0.4200(3) 0.1113(2) 0.6758(2) 0.0452(12) Uani 1 1 d . . .
N2 N 0.3358(3) 0.1359(2) 0.7882(2) 0.0439(12) Uani 1 1 d . . .
C1 C 0.3393(4) 0.0733(3) 0.6927(3) 0.0409(13) Uani 1 1 d . . .
H1 H 0.3157 0.0399 0.6644 0.049 Uiso 1 1 calc R . .
C2 C 0.2959(4) 0.0855(3) 0.7504(3) 0.0470(13) Uani 1 1 d . . .
H2 H 0.2404 0.0610 0.7652 0.056 Uiso 1 1 calc R . .
C3 C 0.4864(4) 0.0894(3) 0.6245(3) 0.0458(14) Uani 1 1 d . . .
C4 C 0.4985(5) 0.1281(3) 0.5682(3) 0.0544(16) Uani 1 1 d . . .
C5 C 0.5675(5) 0.1079(4) 0.5213(4) 0.070(2) Uani 1 1 d . . .
H5 H 0.5777 0.1340 0.4834 0.084 Uiso 1 1 calc R . .
C6 C 0.6210(6) 0.0517(4) 0.5283(4) 0.078(2) Uani 1 1 d . . .
H6 H 0.6656 0.0382 0.4948 0.093 Uiso 1 1 calc R . .
C7 C 0.6091(5) 0.0144(3) 0.5850(4) 0.066(2) Uani 1 1 d . . .
H7 H 0.6490 -0.0232 0.5911 0.080 Uiso 1 1 calc R . .
C8 C 0.5399(5) 0.0313(3) 0.6329(3) 0.0540(16) Uani 1 1 d . . .
C9 C 0.4362(5) 0.1876(3) 0.5560(3) 0.0588(18) Uani 1 1 d . . .
H9 H 0.3879 0.1912 0.5931 0.071 Uiso 1 1 calc R . .
C10 C 0.5006(7) 0.2485(4) 0.5569(5) 0.097(3) Uani 1 1 d U . .
H10A H 0.5563 0.2430 0.5264 0.145 Uiso 1 1 calc R . .
H10B H 0.5262 0.2555 0.6015 0.145 Uiso 1 1 calc R . .
H10C H 0.4608 0.2861 0.5436 0.145 Uiso 1 1 calc R . .
C11 C 0.3786(8) 0.1844(5) 0.4946(5) 0.120(3) Uani 1 1 d U . .
H11A H 0.4228 0.1733 0.4580 0.181 Uiso 1 1 calc R . .
H11B H 0.3477 0.2267 0.4862 0.181 Uiso 1 1 calc R . .
H11C H 0.3271 0.1511 0.4986 0.181 Uiso 1 1 calc R . .
C12 C 0.5296(5) -0.0111(3) 0.6936(3) 0.0583(18) Uani 1 1 d . . .
H12 H 0.4820 0.0105 0.7242 0.070 Uiso 1 1 calc R . .
C13 C 0.6257(6) -0.0226(4) 0.7306(4) 0.079(2) Uani 1 1 d . . .
H13A H 0.6707 -0.0486 0.7034 0.119 Uiso 1 1 calc R . .
H13B H 0.6117 -0.0458 0.7716 0.119 Uiso 1 1 calc R . .
H13C H 0.6569 0.0193 0.7406 0.119 Uiso 1 1 calc R . .
C14 C 0.4855(7) -0.0777(4) 0.6737(4) 0.084(2) Uani 1 1 d . . .
H14A H 0.4251 -0.0708 0.6478 0.125 Uiso 1 1 calc R . .
H14B H 0.4694 -0.1026 0.7134 0.125 Uiso 1 1 calc R . .
H14C H 0.5340 -0.1018 0.6474 0.125 Uiso 1 1 calc R . .
C15 C 0.3125(5) 0.1352(3) 0.8575(3) 0.0523(16) Uani 1 1 d . . .
C16 C 0.2336(5) 0.1725(4) 0.8817(3) 0.0641(19) Uani 1 1 d . . .
C17 C 0.2126(6) 0.1696(4) 0.9485(4) 0.076(2) Uani 1 1 d . . .
H17 H 0.1612 0.1960 0.9661 0.091 Uiso 1 1 calc R . .
C18 C 0.2649(7) 0.1291(4) 0.9897(4) 0.086(3) Uani 1 1 d . . .
H18 H 0.2480 0.1267 1.0349 0.104 Uiso 1 1 calc R . .
C19 C 0.3421(6) 0.0918(4) 0.9655(3) 0.073(2) Uani 1 1 d . . .
H19 H 0.3783 0.0643 0.9944 0.088 Uiso 1 1 calc R . .
C20 C 0.3673(5) 0.0942(3) 0.8991(3) 0.0585(18) Uani 1 1 d . . .
C21 C 0.1706(5) 0.2156(4) 0.8373(3) 0.0612(18) Uani 1 1 d . . .
H21 H 0.1947 0.2086 0.7913 0.073 Uiso 1 1 calc R . .
C22 C 0.1819(6) 0.2869(4) 0.8516(5) 0.095(3) Uani 1 1 d . . .
H22A H 0.1621 0.2956 0.8971 0.142 Uiso 1 1 calc R . .
H22B H 0.1398 0.3120 0.8217 0.142 Uiso 1 1 calc R . .
H22C H 0.2513 0.2997 0.8454 0.142 Uiso 1 1 calc R . .
C23 C 0.0596(6) 0.1978(5) 0.8379(5) 0.102(3) Uani 1 1 d . . .
H23A H 0.0519 0.1513 0.8284 0.153 Uiso 1 1 calc R . .
H23B H 0.0247 0.2232 0.8043 0.153 Uiso 1 1 calc R . .
H23C H 0.0316 0.2074 0.8812 0.153 Uiso 1 1 calc R . .
C24 C 0.4517(6) 0.0528(4) 0.8744(3) 0.0646(19) Uani 1 1 d . . .
H24 H 0.4560 0.0587 0.8257 0.078 Uiso 1 1 calc R . .
C25 C 0.5517(6) 0.0727(4) 0.9041(4) 0.085(3) Uani 1 1 d . . .
H25A H 0.5625 0.1193 0.8971 0.127 Uiso 1 1 calc R . .
H25B H 0.6050 0.0481 0.8828 0.127 Uiso 1 1 calc R . .
H25C H 0.5516 0.0634 0.9514 0.127 Uiso 1 1 calc R . .
C26 C 0.4318(6) -0.0191(4) 0.8882(5) 0.090(3) Uani 1 1 d . . .
H26A H 0.4249 -0.0258 0.9356 0.135 Uiso 1 1 calc R . .
H26B H 0.4871 -0.0452 0.8716 0.135 Uiso 1 1 calc R . .
H26C H 0.3704 -0.0323 0.8661 0.135 Uiso 1 1 calc R . .
C27 C 0.6916(5) 0.3155(4) 0.7945(4) 0.0618(19) Uani 1 1 d . . .
H27 H 0.6403 0.3381 0.8169 0.074 Uiso 1 1 calc R . .
C28 C 0.7568(7) 0.2759(5) 0.8346(5) 0.100(3) Uani 1 1 d . . .
H28A H 0.7296 0.2754 0.8798 0.120 Uiso 1 1 calc R . .
H28B H 0.8220 0.2979 0.8366 0.120 Uiso 1 1 calc R . .
C29 C 0.7739(6) 0.2081(5) 0.8148(5) 0.097(3) Uani 1 1 d . . .
H29A H 0.7800 0.1816 0.8551 0.116 Uiso 1 1 calc R . .
H29B H 0.8385 0.2061 0.7917 0.116 Uiso 1 1 calc R . .
C30 C 0.6959(5) 0.1763(3) 0.7706(4) 0.065(2) Uani 1 1 d . . .
H30 H 0.6477 0.1491 0.7906 0.078 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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
C27 Pt1 C27 91.4(4) . 3_556 ?
C27 Pt1 C30 34.2(3) . 3_556 ?
C27 Pt1 C30 79.6(2) 3_556 3_556 ?
C27 Pt1 C30 79.6(2) . . ?
C27 Pt1 C30 34.2(3) 3_556 . ?
C30 Pt1 C30 87.6(4) 3_556 . ?
C27 Pt1 Ga1 95.54(19) . 3_556 ?
C27 Pt1 Ga1 160.5(2) 3_556 3_556 ?
C30 Pt1 Ga1 96.14(18) 3_556 3_556 ?
C30 Pt1 Ga1 165.3(2) . 3_556 ?
C27 Pt1 Ga1 160.5(2) . . ?
C27 Pt1 Ga1 95.54(19) 3_556 . ?
C30 Pt1 Ga1 165.3(2) 3_556 . ?
C30 Pt1 Ga1 96.14(18) . . ?
Ga1 Pt1 Ga1 83.84(3) 3_556 . ?
N1 Ga1 N2 87.7(2) . . ?
N1 Ga1 Pt1 128.51(14) . . ?
N2 Ga1 Pt1 143.35(15) . . ?
C1 N1 C3 119.3(5) . . ?
C1 N1 Ga1 109.5(4) . . ?
C3 N1 Ga1 128.9(4) . . ?
C2 N2 C15 116.5(5) . . ?
C2 N2 Ga1 108.6(4) . . ?
C15 N2 Ga1 131.3(4) . . ?
C2 C1 N1 117.2(5) . . ?
C1 C2 N2 117.0(5) . . ?
C4 C3 C8 121.4(6) . . ?
C4 C3 N1 118.9(5) . . ?
C8 C3 N1 119.6(5) . . ?
C5 C4 C3 117.8(6) . . ?
C5 C4 C9 120.1(6) . . ?
C3 C4 C9 122.0(6) . . ?
C6 C5 C4 122.1(7) . . ?
C5 C6 C7 119.3(6) . . ?
C6 C7 C8 121.3(7) . . ?
C7 C8 C3 118.0(6) . . ?
C7 C8 C12 119.1(6) . . ?
C3 C8 C12 122.7(6) . . ?
C11 C9 C4 113.5(7) . . ?
C11 C9 C10 110.3(7) . . ?
C4 C9 C10 110.4(6) . . ?
C13 C12 C8 114.5(6) . . ?
C13 C12 C14 108.7(6) . . ?
C8 C12 C14 109.3(6) . . ?
C16 C15 C20 121.1(6) . . ?
C16 C15 N2 120.1(6) . . ?
C20 C15 N2 118.7(6) . . ?
C17 C16 C15 118.3(7) . . ?
C17 C16 C21 119.4(7) . . ?
C15 C16 C21 122.3(6) . . ?
C18 C17 C16 121.1(8) . . ?
C17 C18 C19 120.4(7) . . ?
C18 C19 C20 120.5(8) . . ?
C19 C20 C15 118.5(7) . . ?
C19 C20 C24 119.2(7) . . ?
C15 C20 C24 122.3(6) . . ?
C22 C21 C16 113.3(7) . . ?
C22 C21 C23 109.3(7) . . ?
C16 C21 C23 113.4(7) . . ?
C20 C24 C26 110.6(6) . . ?
C20 C24 C25 112.5(6) . . ?
C26 C24 C25 109.9(7) . . ?
C30 C27 C28 127.1(8) 3_556 . ?
C30 C27 Pt1 73.1(4) 3_556 . ?
C28 C27 Pt1 108.3(5) . . ?
C27 C28 C29 118.3(7) . . ?
C28 C29 C30 117.4(6) . . ?
C27 C30 C29 123.9(7) 3_556 . ?
C27 C30 Pt1 72.7(4) 3_556 . ?
C29 C30 Pt1 108.6(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 C27 2.268(6) . ?
Pt1 C27 2.268(6) 3_556 ?
Pt1 C30 2.273(6) 3_556 ?
Pt1 C30 2.273(6) . ?
Pt1 Ga1 2.3838(7) 3_556 ?
Pt1 Ga1 2.3838(7) . ?
Ga1 N1 1.871(5) . ?
Ga1 N2 1.885(5) . ?
N1 C1 1.383(7) . ?
N1 C3 1.448(7) . ?
N2 C2 1.398(7) . ?
N2 C15 1.443(7) . ?
C1 C2 1.336(8) . ?
C3 C4 1.405(9) . ?
C3 C8 1.407(8) . ?
C4 C5 1.395(9) . ?
C4 C9 1.504(9) . ?
C5 C6 1.371(10) . ?
C6 C7 1.394(10) . ?
C7 C8 1.394(9) . ?
C8 C12 1.518(9) . ?
C9 C11 1.473(11) . ?
C9 C10 1.525(11) . ?
C12 C13 1.516(9) . ?
C12 C14 1.547(10) . ?
C15 C16 1.402(9) . ?
C15 C20 1.405(9) . ?
C16 C17 1.391(9) . ?
C16 C21 1.525(10) . ?
C17 C18 1.376(11) . ?
C18 C19 1.384(11) . ?
C19 C20 1.393(9) . ?
C20 C24 1.507(10) . ?
C21 C22 1.503(10) . ?
C21 C23 1.541(10) . ?
C24 C26 1.529(10) . ?
C24 C25 1.533(10) . ?
C27 C30 1.336(10) 3_556 ?
C27 C28 1.450(11) . ?
C28 C29 1.470(12) . ?
C29 C30 1.530(11) . ?
C30 C27 1.336(10) 3_556 ?
