#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:23:24 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178605 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/16/4071607.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_4071607
loop_
_publ_author_name
'Arii, Hidekazu'
'Nanjo, Masato'
'Mochida, Kunio'
_publ_section_title
;
 Characterization of Mononuclear and Dinuclear Germylplatinum Complexes
 and Ge−Ge Bond Formation at the Platinum Center
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4147
_journal_paper_doi               10.1021/om800267k
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C27 H28 Ge P Pt'
_chemical_formula_weight         651.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.661(4)
_cell_angle_beta                 99.571(4)
_cell_angle_gamma                107.007(4)
_cell_formula_units_Z            2
_cell_length_a                   8.6380(6)
_cell_length_b                   13.9300(10)
_cell_length_c                   14.1770(11)
_cell_measurement_reflns_used    14041
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.49
_cell_volume                     1468.3(2)
_computing_cell_refinement       'HKL Scalepack'
_computing_data_collection       'DIP Image plate'
_computing_molecular_graphics    'Ortep (Johnson, 1976)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       IP
_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  0.033
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14041
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    5.846
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             630
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.242
_refine_diff_density_min         -3.309
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         6455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0970P)²+6.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                5965
_reflns_number_total             6455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800267k-file001.cif
_cod_data_source_block           Complex_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1468.32(19)
_cod_original_sg_symbol_H-M      'P -1          '
_cod_database_code               4071607
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Pt1 Pt 0.08324(3) 0.109547(18) 0.021986(18) 0.02664(10) Uani 1 1 d .
H1A H 0.078(11) 0.191(7) 0.162(7) 0.032 Uiso 1 1 d .
Ge1 Ge -0.03235(9) 0.03736(6) 0.14355(6) 0.02931(16) Uani 1 1 d .
H1B H -0.175(11) 0.070(7) 0.183(7) 0.035 Uiso 1 1 d .
P1 P 0.2403(2) 0.25647(13) 0.00194(14) 0.0263(3) Uani 1 1 d .
C1 C 0.4656(8) 0.2780(6) 0.0376(6) 0.0343(14) Uani 1 1 d .
C2 C 0.5903(9) 0.3817(7) 0.0953(8) 0.0450(19) Uani 1 1 d .
H2 H 0.5604 0.4454 0.1138 0.054 Uiso 1 1 d R
C3 C 0.7608(10) 0.3940(9) 0.1265(9) 0.058(2) Uani 1 1 d .
H3 H 0.8468 0.4660 0.1668 0.069 Uiso 1 1 d R
C4 C 0.8027(10) 0.3022(10) 0.0986(9) 0.059(3) Uani 1 1 d .
H4 H 0.9186 0.3096 0.1198 0.071 Uiso 1 1 d R
C5 C 0.6802(12) 0.1996(9) 0.0418(8) 0.054(2) Uani 1 1 d .
H5 H 0.7108 0.1362 0.0227 0.065 Uiso 1 1 d R
C6 C 0.5092(10) 0.1853(7) 0.0096(7) 0.0455(18) Uani 1 1 d .
H6 H 0.4223 0.1138 -0.0310 0.055 Uiso 1 1 d R
C7 C 0.1939(9) 0.2611(6) -0.1261(6) 0.0325(14) Uani 1 1 d .
C8 C 0.0261(9) 0.2120(6) -0.1884(6) 0.0339(14) Uani 1 1 d .
H8 H -0.0608 0.1743 -0.1648 0.041 Uiso 1 1 d R
C9 C -0.0170(11) 0.2179(7) -0.2864(7) 0.0430(17) Uani 1 1 d .
H9 H -0.1328 0.1837 -0.3293 0.052 Uiso 1 1 d R
C10 C 0.1064(12) 0.2717(7) -0.3204(6) 0.0448(18) Uani 1 1 d .
H10 H 0.0770 0.2763 -0.3867 0.054 Uiso 1 1 d R
C11 C 0.2740(12) 0.3206(8) -0.2588(7) 0.0456(18) Uani 1 1 d .
H11 H 0.3599 0.3593 -0.2823 0.055 Uiso 1 1 d R
C12 C 0.3186(10) 0.3139(7) -0.1624(6) 0.0392(16) Uani 1 1 d .
H12 H 0.4349 0.3451 -0.1208 0.047 Uiso 1 1 d R
C13 C 0.2388(8) 0.3882(6) 0.0884(6) 0.0324(14) Uani 1 1 d .
C14 C 0.2703(10) 0.4133(7) 0.1948(7) 0.0424(18) Uani 1 1 d .
H14 H 0.2977 0.3635 0.2215 0.051 Uiso 1 1 d R
C15 C 0.2661(12) 0.5129(7) 0.2635(8) 0.056(2) Uani 1 1 d .
H15 H 0.2868 0.5296 0.3369 0.067 Uiso 1 1 d R
C16 C 0.2289(11) 0.5833(7) 0.2245(8) 0.055(3) Uani 1 1 d .
H16 H 0.2240 0.6504 0.2704 0.066 Uiso 1 1 d R
C17 C 0.1994(10) 0.5603(7) 0.1189(8) 0.050(2) Uani 1 1 d .
H17 H 0.1750 0.6111 0.0926 0.060 Uiso 1 1 d R
C18 C 0.2044(9) 0.4630(6) 0.0507(7) 0.0390(16) Uani 1 1 d .
H18 H 0.1846 0.4470 -0.0226 0.047 Uiso 1 1 d R
C19 C 0.1205(9) 0.0625(6) 0.2770(6) 0.0331(14) Uani 1 1 d .
C20 C 0.0643(11) 0.0717(7) 0.3648(6) 0.0415(17) Uani 1 1 d .
C21 C 0.1767(12) 0.0935(7) 0.4608(6) 0.0456(19) Uani 1 1 d .
H21 H 0.1376 0.1007 0.5214 0.055 Uiso 1 1 d R
C22 C 0.3449(11) 0.1057(7) 0.4689(6) 0.0454(19) Uani 1 1 d .
C23 C 0.3974(11) 0.0959(8) 0.3811(7) 0.049(2) Uani 1 1 d .
H23 H 0.5132 0.1052 0.3848 0.059 Uiso 1 1 d R
C24 C 0.2887(11) 0.0725(8) 0.2858(7) 0.0443(18) Uani 1 1 d .
C25 C -0.1186(13) 0.0551(11) 0.3621(8) 0.061(3) Uani 1 1 d .
H25A H -0.1313 0.0652 0.4304 0.074 Uiso 1 1 d R
H25B H -0.1905 -0.0182 0.3127 0.074 Uiso 1 1 d R
H25C H -0.1497 0.1072 0.3410 0.074 Uiso 1 1 d R
C26 C 0.4678(13) 0.1318(10) 0.5714(7) 0.061(3) Uani 1 1 d .
H26A H 0.5769 0.1370 0.5618 0.073 Uiso 1 1 d R
H26B H 0.4271 0.0741 0.5942 0.073 Uiso 1 1 d R
H26C H 0.4772 0.2004 0.6234 0.073 Uiso 1 1 d R
C27 C 0.3583(13) 0.0600(13) 0.1932(8) 0.073(4) Uani 1 1 d .
H27A H 0.4752 0.0694 0.2144 0.087 Uiso 1 1 d R
H27B H 0.3490 0.1148 0.1684 0.087 Uiso 1 1 d R
H27C H 0.2950 -0.0119 0.1382 0.087 Uiso 1 1 d 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'
Ge Ge 0.1547 1.8001 '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'
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
P1 Pt1 Ge1 101.95(5) . 2
P1 Pt1 Ge1 146.60(5) . .
Ge1 Pt1 Ge1 111.12(2) 2 .
P1 Pt1 Pt1 158.25(5) . 2
Ge1 Pt1 Pt1 56.755(19) 2 2
Ge1 Pt1 Pt1 54.360(19) . 2
P1 Pt1 H1A 96(3) . .
Ge1 Pt1 H1A 162(3) 2 .
Ge1 Pt1 H1A 51(3) . .
Pt1 Pt1 H1A 106(3) 2 .
C19 Ge1 Pt1 124.2(2) . 2
C19 Ge1 Pt1 120.1(2) . .
Pt1 Ge1 Pt1 68.89(2) 2 .
C19 Ge1 H1A 92(3) . .
Pt1 Ge1 H1A 119(2) 2 .
Pt1 Ge1 H1A 50(2) . .
C19 Ge1 H1B 100(3) . .
Pt1 Ge1 H1B 124(3) 2 .
Pt1 Ge1 H1B 120(3) . .
H1A Ge1 H1B 88(4) . .
C7 P1 C1 105.4(3) . .
C7 P1 C13 102.4(3) . .
C1 P1 C13 102.5(3) . .
C7 P1 Pt1 118.9(2) . .
C1 P1 Pt1 111.2(2) . .
C13 P1 Pt1 114.8(2) . .
C2 C1 C6 120.0(7) . .
C2 C1 P1 121.9(6) . .
C6 C1 P1 118.0(6) . .
C1 C2 C3 120.1(9) . .
C1 C2 H2 119.9 . .
C3 C2 H2 119.9 . .
C4 C3 C2 119.5(9) . .
C4 C3 H3 120.6 . .
C2 C3 H3 119.9 . .
C5 C4 C3 120.6(8) . .
C5 C4 H4 119.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 120.8(9) . .
C4 C5 H5 120.0 . .
C6 C5 H5 119.2 . .
C1 C6 C5 118.9(8) . .
C1 C6 H6 119.6 . .
C5 C6 H6 121.6 . .
C8 C7 C12 119.3(7) . .
C8 C7 P1 118.1(5) . .
C12 C7 P1 122.7(6) . .
C7 C8 C9 120.1(7) . .
C7 C8 H8 120.1 . .
C9 C8 H8 119.8 . .
C10 C9 C8 120.1(8) . .
C10 C9 H9 120.0 . .
C8 C9 H9 119.9 . .
C9 C10 C11 120.1(7) . .
C9 C10 H10 120.1 . .
C11 C10 H10 119.8 . .
C10 C11 C12 120.3(8) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.8 . .
C7 C12 C11 120.1(8) . .
C7 C12 H12 119.3 . .
C11 C12 H12 120.6 . .
C14 C13 C18 119.1(7) . .
C14 C13 P1 118.4(6) . .
C18 C13 P1 122.5(6) . .
C13 C14 C15 119.9(9) . .
C13 C14 H14 119.4 . .
C15 C14 H14 120.6 . .
C16 C15 C14 119.9(10) . .
C16 C15 H15 120.3 . .
C14 C15 H15 119.8 . .
C15 C16 C17 120.9(8) . .
C15 C16 H16 120.4 . .
C17 C16 H16 118.7 . .
C16 C17 C18 119.8(9) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C17 C18 C13 120.4(9) . .
C17 C18 H18 120.0 . .
C13 C18 H18 119.6 . .
C20 C19 C24 118.3(7) . .
C20 C19 Ge1 121.0(6) . .
C24 C19 Ge1 120.7(6) . .
C19 C20 C21 120.3(8) . .
C19 C20 C25 122.6(7) . .
C21 C20 C25 117.1(7) . .
C22 C21 C20 120.7(8) . .
C22 C21 H21 119.3 . .
C20 C21 H21 119.9 . .
C23 C22 C21 118.0(7) . .
C23 C22 C26 120.6(9) . .
C21 C22 C26 121.4(8) . .
C22 C23 C24 122.3(8) . .
C22 C23 H23 119.7 . .
C24 C23 H23 118.0 . .
C23 C24 C19 120.3(8) . .
C23 C24 C27 118.0(8) . .
C19 C24 C27 121.7(8) . .
C20 C25 H25A 109.7 . .
C20 C25 H25B 109.0 . .
H25A C25 H25B 109.5 . .
C20 C25 H25C 109.7 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C22 C26 H26A 109.5 . .
C22 C26 H26B 109.1 . .
H26A C26 H26B 109.5 . .
C22 C26 H26C 109.9 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.1 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.7 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 P1 2.2371(15) .
Pt1 Ge1 2.4057(8) 2
Pt1 Ge1 2.4757(7) .
Pt1 Pt1 2.7614(5) 2
Pt1 H1A 1.95(8) .
Ge1 C19 1.975(7) .
Ge1 Pt1 2.4057(8) 2
Ge1 H1A 1.97(9) .
Ge1 H1B 1.56(9) .
P1 C7 1.820(8) .
P1 C1 1.834(7) .
P1 C13 1.837(8) .
C1 C2 1.385(10) .
C1 C6 1.398(11) .
C2 C3 1.406(11) .
C2 H2 0.9600 .
C3 C4 1.379(16) .
C3 H3 0.9601 .
C4 C5 1.367(15) .
C4 H4 0.9601 .
C5 C6 1.404(12) .
C5 H5 0.9597 .
C6 H6 0.9600 .
C7 C8 1.392(10) .
C7 C12 1.393(10) .
C8 C9 1.413(11) .
C8 H8 0.9600 .
C9 C10 1.371(12) .
C9 H9 0.9600 .
C10 C11 1.387(12) .
C10 H10 0.9601 .
C11 C12 1.398(11) .
C11 H11 0.9600 .
C12 H12 0.9600 .
C13 C14 1.388(12) .
C13 C18 1.401(11) .
C14 C15 1.417(11) .
C14 H14 0.9600 .
C15 C16 1.363(15) .
C15 H15 0.9600 .
C16 C17 1.383(15) .
C16 H16 0.9599 .
C17 C18 1.393(11) .
C17 H17 0.9600 .
C18 H18 0.9601 .
C19 C20 1.390(11) .
C19 C24 1.399(11) .
C20 C21 1.412(11) .
C20 C25 1.520(13) .
C21 C22 1.392(13) .
C21 H21 0.9601 .
C22 C23 1.372(13) .
C22 C26 1.509(11) .
C23 C24 1.384(11) .
C23 H23 0.9599 .
C24 C27 1.511(12) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9603 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9599 .
C27 H27C 0.9600 .
