#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:45:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178580 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/91/4069145.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_4069145
loop_
_publ_author_name
'Scheuermann, Margaret L.'
'Rheingold, Arnold L.'
'Williams, B. Scott'
_publ_section_title
;
 Reversible Carbonylation of an [NCN]PtMe Pincer Complex and Direct
 Evidence of Alkyl Migration
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1613
_journal_paper_doi               10.1021/om900050p
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C19 H30 N2 O2 Pt'
_chemical_formula_weight         513.54
_chemical_name_systematic
; 
 ? 
;
_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'
_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                 95.2760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.7499(4)
_cell_length_b                   8.8572(2)
_cell_length_c                   27.0704(7)
_cell_measurement_reflns_used    8951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      2.98
_cell_volume                     3999.07(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            49612
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    7.030
_exptl_absorpt_correction_T_max  0.3337
_exptl_absorpt_correction_T_min  0.2724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         5.575
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0530P)²+14.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                6664
_reflns_number_total             7395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900050p_si_002.cif
_cod_data_source_block           bsw01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4069145
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_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 0.019020(9) 0.65566(2) 0.161279(6) 0.01260(8) Uani 1 1 d .
Pt1' Pt -0.018824(10) -0.61255(2) 0.340713(6) 0.01252(8) Uani 1 1 d .
O1 O -0.14165(19) 0.7588(4) 0.16427(13) 0.0208(7) Uani 1 1 d .
O1' O 0.14186(19) -0.7165(4) 0.33678(13) 0.0214(8) Uani 1 1 d .
O2 O 0.1050(2) 0.9555(4) 0.15497(17) 0.0344(10) Uani 1 1 d .
O2' O -0.1052(2) -0.9117(4) 0.34594(17) 0.0347(10) Uani 1 1 d .
N1 N -0.1729(3) 0.3509(5) 0.05727(17) 0.0251(10) Uani 1 1 d .
N1' N 0.1727(3) -0.3161(5) 0.44754(18) 0.0287(11) Uani 1 1 d .
N2 N 0.1259(2) 0.5331(4) 0.19402(14) 0.0136(8) Uani 1 1 d .
N2' N -0.1243(2) -0.4872(4) 0.30819(14) 0.0131(8) Uani 1 1 d .
C1' C 0.0932(3) -0.8012(6) 0.41126(19) 0.0250(11) Uani 1 1 d .
H1'A H 0.1472 -0.8439 0.4173 0.037 Uiso 1 1 calc R
H1'B H 0.0536 -0.8829 0.4094 0.037 Uiso 1 1 calc R
H1'C H 0.0832 -0.7326 0.4384 0.037 Uiso 1 1 calc R
C1 C -0.0922(3) 0.8425(7) 0.0900(2) 0.0270(12) Uani 1 1 d .
H1A H -0.1461 0.8851 0.0837 0.040 Uiso 1 1 calc R
H1B H -0.0819 0.7736 0.0630 0.040 Uiso 1 1 calc R
H1C H -0.0526 0.9242 0.0918 0.040 Uiso 1 1 calc R
C2 C -0.0858(3) 0.7562(5) 0.13891(18) 0.0175(10) Uani 1 1 d .
C2' C 0.0865(3) -0.7141(5) 0.36238(18) 0.0180(10) Uani 1 1 d .
C3' C -0.0716(3) -0.8018(5) 0.3433(2) 0.0208(11) Uani 1 1 d .
C3 C 0.0717(3) 0.8466(6) 0.1580(2) 0.0221(11) Uani 1 1 d .
C4' C 0.0308(3) -0.4006(5) 0.33760(18) 0.0134(9) Uani 1 1 d .
C4 C -0.0291(3) 0.4436(5) 0.16518(18) 0.0143(9) Uani 1 1 d .
C5 C -0.0973(3) 0.3741(6) 0.13942(19) 0.0173(10) Uani 1 1 d .
C5' C 0.0981(3) -0.3340(5) 0.3641(2) 0.0188(11) Uani 1 1 d .
C6' C 0.1206(3) -0.1871(6) 0.3525(2) 0.0227(11) Uani 1 1 d .
H6'A H 0.1669 -0.1443 0.3700 0.027 Uiso 1 1 calc R
C6 C -0.1178(3) 0.2266(6) 0.1515(2) 0.0220(11) Uani 1 1 d .
H6A H -0.1639 0.1818 0.1344 0.026 Uiso 1 1 calc R
C7 C -0.0738(3) 0.1440(6) 0.1873(2) 0.0239(12) Uani 1 1 d .
H7A H -0.0901 0.0447 0.1951 0.029 Uiso 1 1 calc R
C7' C 0.0777(3) -0.1018(6) 0.3162(2) 0.0240(12) Uani 1 1 d .
H7'A H 0.0950 -0.0031 0.3084 0.029 Uiso 1 1 calc R
C8 C -0.0052(3) 0.2065(6) 0.21214(19) 0.0196(10) Uani 1 1 d .
H8A H 0.0263 0.1502 0.2366 0.024 Uiso 1 1 calc R
C8' C 0.0089(3) -0.1631(6) 0.29123(19) 0.0199(10) Uani 1 1 d .
H8'A H -0.0221 -0.1053 0.2669 0.024 Uiso 1 1 calc R
C9 C 0.0163(3) 0.3527(5) 0.20052(18) 0.0142(9) Uani 1 1 d .
C9' C -0.0141(3) -0.3081(5) 0.30195(17) 0.0147(9) Uani 1 1 d .
C10 C -0.1487(3) 0.4519(6) 0.09848(19) 0.0232(11) Uani 1 1 d .
H10A H -0.1972 0.4927 0.1120 0.028 Uiso 1 1 calc R
H10B H -0.1186 0.5379 0.0861 0.028 Uiso 1 1 calc R
C10' C 0.1474(3) -0.4141(6) 0.4056(2) 0.0310(13) Uani 1 1 d .
H10C H 0.1157 -0.4988 0.4174 0.037 Uiso 1 1 calc R
H10D H 0.1957 -0.4574 0.3924 0.037 Uiso 1 1 calc R
C11' C 0.2434(4) -0.3786(8) 0.4763(2) 0.0369(15) Uani 1 1 d .
H11A H 0.2356 -0.4883 0.4810 0.044 Uiso 1 1 calc R
H11B H 0.2494 -0.3307 0.5095 0.044 Uiso 1 1 calc R
C11 C -0.1035(4) 0.3152(11) 0.0295(3) 0.061(2) Uani 1 1 d .
H11C H -0.0931 0.4043 0.0089 0.073 Uiso 1 1 calc R
H11D H -0.0562 0.3026 0.0539 0.073 Uiso 1 1 calc R
C12' C 0.3194(4) -0.3538(10) 0.4511(3) 0.060(2) Uani 1 1 d .
H12A H 0.3649 -0.3991 0.4712 0.090 Uiso 1 1 calc R
H12B H 0.3286 -0.2452 0.4476 0.090 Uiso 1 1 calc R
H12C H 0.3138 -0.4009 0.4182 0.090 Uiso 1 1 calc R
C12 C -0.1077(9) 0.1889(14) -0.0014(5) 0.136(6) Uani 1 1 d .
H12D H -0.0573 0.1784 -0.0168 0.204 Uiso 1 1 calc R
H12E H -0.1521 0.2012 -0.0273 0.204 Uiso 1 1 calc R
H12F H -0.1167 0.0984 0.0181 0.204 Uiso 1 1 calc R
C13 C -0.2385(3) 0.4167(7) 0.0242(2) 0.0318(13) Uani 1 1 d .
H13A H -0.2413 0.3646 -0.0082 0.038 Uiso 1 1 calc R
H13B H -0.2266 0.5245 0.0186 0.038 Uiso 1 1 calc R
C13' C 0.1085(4) -0.2945(10) 0.4803(3) 0.062(2) Uani 1 1 d .
H13C H 0.0935 -0.3966 0.4911 0.075 Uiso 1 1 calc R
H13D H 0.1333 -0.2424 0.5102 0.075 Uiso 1 1 calc R
C14 C -0.3188(4) 0.4043(8) 0.0451(3) 0.0415(16) Uani 1 1 d .
H14A H -0.3603 0.4504 0.0220 0.062 Uiso 1 1 calc R
H14B H -0.3166 0.4568 0.0771 0.062 Uiso 1 1 calc R
H14C H -0.3317 0.2976 0.0498 0.062 Uiso 1 1 calc R
C14' C 0.0396(8) -0.2221(15) 0.4672(4) 0.130(5) Uani 1 1 d .
H14D H 0.0060 -0.2232 0.4950 0.196 Uiso 1 1 calc R
H14E H 0.0112 -0.2726 0.4385 0.196 Uiso 1 1 calc R
H14F H 0.0511 -0.1174 0.4585 0.196 Uiso 1 1 calc R
C15' C -0.0889(3) -0.3744(5) 0.27594(18) 0.0147(10) Uani 1 1 d .
H15A H -0.1282 -0.2930 0.2673 0.018 Uiso 1 1 calc R
H15B H -0.0760 -0.4235 0.2448 0.018 Uiso 1 1 calc R
C15 C 0.0903(3) 0.4207(5) 0.22648(17) 0.0139(9) Uani 1 1 d .
H15C H 0.0769 0.4706 0.2574 0.017 Uiso 1 1 calc R
H15D H 0.1299 0.3401 0.2356 0.017 Uiso 1 1 calc R
C16 C 0.1821(3) 0.6347(5) 0.2250(2) 0.0187(10) Uani 1 1 d .
H16A H 0.1502 0.6982 0.2460 0.022 Uiso 1 1 calc R
H16B H 0.2086 0.7030 0.2026 0.022 Uiso 1 1 calc R
C16' C -0.1656(3) -0.4050(5) 0.34687(18) 0.0167(10) Uani 1 1 d .
H16C H -0.2122 -0.3502 0.3305 0.020 Uiso 1 1 calc R
H16D H -0.1282 -0.3291 0.3628 0.020 Uiso 1 1 calc R
C17' C -0.1941(3) -0.5069(6) 0.38666(19) 0.0219(11) Uani 1 1 d .
H17A H -0.2197 -0.4457 0.4109 0.033 Uiso 1 1 calc R
H17B H -0.1482 -0.5609 0.4034 0.033 Uiso 1 1 calc R
H17C H -0.2329 -0.5798 0.3714 0.033 Uiso 1 1 calc R
C17 C 0.2467(3) 0.5538(6) 0.2585(2) 0.0221(11) Uani 1 1 d .
H17D H 0.2809 0.6286 0.2769 0.033 Uiso 1 1 calc R
H17E H 0.2794 0.4917 0.2382 0.033 Uiso 1 1 calc R
H17F H 0.2214 0.4892 0.2819 0.033 Uiso 1 1 calc R
C18' C -0.1812(3) -0.5872(5) 0.27666(19) 0.0182(10) Uani 1 1 d .
H18A H -0.2080 -0.6558 0.2988 0.022 Uiso 1 1 calc R
H18B H -0.1494 -0.6506 0.2556 0.022 Uiso 1 1 calc R
C18 C 0.1669(3) 0.4515(6) 0.15532(18) 0.0186(10) Uani 1 1 d .
H18C H 0.1300 0.3742 0.1398 0.022 Uiso 1 1 calc R
H18D H 0.2144 0.3985 0.1714 0.022 Uiso 1 1 calc R
C19' C -0.2455(3) -0.5056(6) 0.2433(2) 0.0248(11) Uani 1 1 d .
H19A H -0.2796 -0.5799 0.2247 0.037 Uiso 1 1 calc R
H19B H -0.2199 -0.4406 0.2201 0.037 Uiso 1 1 calc R
H19C H -0.2782 -0.4439 0.2637 0.037 Uiso 1 1 calc R
C19 C 0.1934(3) 0.5541(7) 0.1152(2) 0.0284(12) Uani 1 1 d .
H19D H 0.2188 0.4937 0.0907 0.043 Uiso 1 1 calc R
H19E H 0.2318 0.6283 0.1300 0.043 Uiso 1 1 calc R
H19F H 0.1467 0.6066 0.0989 0.043 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'
O O 0.0106 0.0060 '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
C3 Pt1 C2 89.3(2)
C3 Pt1 C4 175.70(19)
C2 Pt1 C4 94.87(18)
C3 Pt1 N2 95.34(18)
C2 Pt1 N2 172.42(17)
C4 Pt1 N2 80.60(16)
C3' Pt1' C2' 89.6(2)
C3' Pt1' C4' 176.14(18)
C2' Pt1' C4' 94.17(18)
C3' Pt1' N2' 95.80(18)
C2' Pt1' N2' 171.52(17)
C4' Pt1' N2' 80.57(16)
C10 N1 C13 111.2(4)
C10 N1 C11 110.2(4)
C13 N1 C11 110.7(5)
C10' N1' C11' 110.5(5)
C10' N1' C13' 111.8(5)
C11' N1' C13' 109.2(6)
C15 N2 C18 109.0(4)
C15 N2 C16 109.6(4)
C18 N2 C16 112.2(4)
C15 N2 Pt1 102.2(3)
C18 N2 Pt1 111.4(3)
C16 N2 Pt1 111.9(3)
C15' N2' C16' 108.7(4)
C15' N2' C18' 109.2(4)
C16' N2' C18' 112.0(4)
C15' N2' Pt1' 103.0(3)
C16' N2' Pt1' 111.8(3)
C18' N2' Pt1' 111.8(3)
O1 C2 C1 119.2(4)
O1 C2 Pt1 122.4(4)
C1 C2 Pt1 118.2(3)
O1' C2' C1' 119.2(4)
O1' C2' Pt1' 122.5(4)
C1' C2' Pt1' 118.1(3)
O2' C3' Pt1' 177.2(5)
O2 C3 Pt1 177.0(5)
C5' C4' C9' 116.8(4)
C5' C4' Pt1' 132.0(4)
C9' C4' Pt1' 111.2(3)
C9 C4 C5 116.2(4)
C9 C4 Pt1 111.5(3)
C5 C4 Pt1 132.3(4)
C6 C5 C4 119.6(5)
C6 C5 C10 117.6(4)
C4 C5 C10 122.8(4)
C6' C5' C4' 119.6(5)
C6' C5' C10' 117.7(5)
C4' C5' C10' 122.7(5)
C7' C6' C5' 122.3(5)
C7 C6 C5 122.4(5)
C6 C7 C8 119.6(5)
C6' C7' C8' 118.9(5)
C9 C8 C7 118.8(5)
C9' C8' C7' 119.8(5)
C8 C9 C4 123.3(4)
C8 C9 C15 119.4(4)
C4 C9 C15 117.3(4)
C8' C9' C4' 122.5(4)
C8' C9' C15' 120.2(4)
C4' C9' C15' 117.3(4)
N1 C10 C5 112.5(4)
N1' C10' C5' 113.5(4)
N1' C11' C12' 112.2(6)
C12 C11 N1 118.6(8)
N1 C13 C14 112.6(5)
C14' C13' N1' 124.3(9)
N2' C15' C9' 110.4(4)
N2 C15 C9 110.6(4)
N2 C16 C17 115.1(4)
N2' C16' C17' 113.9(4)
N2' C18' C19' 115.6(4)
N2 C18 C19 113.5(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt1 C3 1.913(5)
Pt1 C2 2.012(5)
Pt1 C4 2.050(5)
Pt1 N2 2.209(4)
Pt1' C3' 1.900(5)
Pt1' C2' 2.018(5)
Pt1' C4' 2.058(5)
Pt1' N2' 2.201(4)
O1 C2 1.210(6)
O1' C2' 1.208(6)
O2 C3 1.121(6)
O2' C3' 1.130(6)
N1 C10 1.458(6)
N1 C13 1.472(7)
N1 C11 1.475(8)
N1' C10' 1.461(7)
N1' C11' 1.466(7)
N1' C13' 1.468(8)
N2 C15 1.488(6)
N2 C18 1.491(6)
N2 C16 1.502(6)
N2' C15' 1.486(6)
N2' C16' 1.495(6)
N2' C18' 1.507(6)
C1' C2' 1.527(7)
C1 C2 1.524(7)
C4' C5' 1.409(7)
C4' C9' 1.427(6)
C4 C9 1.417(7)
C4 C5 1.423(7)
C5 C6 1.397(7)
C5 C10 1.506(7)
C5' C6' 1.399(7)
C5' C10' 1.508(7)
C6' C7' 1.387(8)
C6 C7 1.374(8)
C7 C8 1.391(7)
C7' C8' 1.392(7)
C8 C9 1.388(7)
C8' C9' 1.379(7)
C9 C15 1.494(6)
C9' C15' 1.500(6)
C11' C12' 1.513(9)
C11 C12 1.395(12)
C13 C14 1.511(9)
C13' C14' 1.340(13)
C16 C17 1.524(7)
C16' C17' 1.515(7)
C18' C19' 1.523(7)
C18 C19 1.514(7)
