#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:10:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179470 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/67/4336713.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_4336713
loop_
_publ_author_name
'Daniela Giardina-Papa'
'Francesco P. Intini'
'Concetta Pacifico'
'Giovanni Natile'
_publ_contact_author_address
;
Dipartimento di Chimica
Università degli Studi di Bari  Aldo Moro
via E. Orabona 4
70125 Bari 
Italy

;
_publ_contact_author_email       giovanni.natile@uniba.it
_publ_contact_author_fax         '39 80 5442230'
_publ_contact_author_name
;
Prof. Giovanni, Natile
;
_publ_contact_author_phone       '39 80 5442774'
_publ_section_title
;
 Isomerization of Platinum-Coordinated Iminoethers Induced by Spectator
 Ligands: Stabilization of the Z anti Configuration
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13058
_journal_page_last               13067
_journal_paper_doi               10.1021/ic4017118
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C42 H44 Cl2 N2 O2 P2 Pt, 3(C H Cl3)'
_chemical_formula_sum            'C45 H47 Cl11 N2 O2 P2 Pt'
_chemical_formula_weight         1294.81
_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                102.679(1)
_cell_angle_beta                 113.885(1)
_cell_angle_gamma                96.269(1)
_cell_formula_units_Z            1
_cell_length_a                   9.5619(1)
_cell_length_b                   11.8213(2)
_cell_length_c                   13.9609(2)
_cell_measurement_reflns_used    13286
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      36.35
_cell_measurement_theta_min      1.67
_cell_volume                     1372.59(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla, 2005)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'φ and ω'
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36675
_diffrn_reflns_theta_full        36.35
_diffrn_reflns_theta_max         36.35
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.186
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; G. M. Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.135
_platon_squeeze_details
;
;
_refine_diff_density_max         2.574
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         13286
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0399
_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)+(0.0504P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                12735
_reflns_number_total             13286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4017118_si_002.cif
_cod_data_source_block           daniela
_cod_original_cell_volume        1372.59(3)
_cod_database_code               4336713
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.0000 0.5000 1.0000 0.02950(4) Uani 1 2 d S . .
P1 P 0.00744(7) 0.31739(5) 1.03652(5) 0.03311(10) Uani 1 1 d . . .
N1 N -0.0115(3) 0.43178(19) 0.85029(18) 0.0374(4) Uani 1 1 d . . .
H1A H -0.1018 0.4115 0.7943 0.045 Uiso 0.50 1 calc PR A 2
H1B H 0.0722 0.4436 0.8414 0.045 Uiso 0.50 1 calc PR A 1
C1 C 0.1773(4) 0.3249(4) 1.1600(3) 0.0574(8) Uani 1 1 d . . .
C2 C 0.3124(6) 0.3978(5) 1.1998(5) 0.095(2) Uani 1 1 d . C .
H2 H 0.3232 0.4503 1.1611 0.114 Uiso 1 1 calc R . .
C3 C 0.4415(5) 0.4036(5) 1.2952(4) 0.0774(13) Uani 1 1 d . . .
H3 H 0.5417 0.4298 1.3027 0.093 Uiso 1 1 calc R B 1
C7 C 0.0115(6) 0.1987(3) 0.9313(3) 0.0631(10) Uani 1 1 d . . .
C13 C -0.1608(4) 0.2608(4) 1.0539(4) 0.0652(11) Uani 1 1 d D . .
C4B C 0.4253(12) 0.3739(9) 1.3721(7) 0.075(3) Uani 0.50 1 d P C 1
H4B H 0.5126 0.3814 1.4372 0.090 Uiso 0.50 1 calc PR C 1
C5B C 0.2746(13) 0.3295(8) 1.3584(6) 0.075(3) Uani 0.50 1 d P C 1
H5B H 0.2588 0.3126 1.4157 0.089 Uiso 0.50 1 calc PR C 1
C6B C 0.1481(9) 0.3112(6) 1.2559(5) 0.0538(14) Uani 0.50 1 d P C 1
H6B H 0.0459 0.2906 1.2469 0.065 Uiso 0.50 1 calc PR C 1
C8B C -0.0819(8) 0.1648(5) 0.8330(5) 0.0491(12) Uani 0.50 1 d P C 1
H8B H -0.1650 0.2025 0.8108 0.059 Uiso 0.50 1 calc PR C 1
C9B C -0.0749(12) 0.0773(7) 0.7534(6) 0.0613(18) Uani 0.50 1 d P C 1
H9B H -0.1556 0.0533 0.6826 0.074 Uiso 0.50 1 calc PR C 1
C10B C 0.0504(18) 0.0258(9) 0.7786(10) 0.074(3) Uani 0.50 1 d P C 1
H10B H 0.0553 -0.0330 0.7243 0.089 Uiso 0.50 1 calc PR C 1
C11B C 0.1738(13) 0.0601(8) 0.8861(9) 0.076(3) Uani 0.50 1 d P C 1
H11B H 0.2591 0.0242 0.9028 0.091 Uiso 0.50 1 calc PR C 1
C12B C 0.1650(8) 0.1486(6) 0.9658(6) 0.0552(15) Uani 0.50 1 d P C 1
H12B H 0.2460 0.1769 1.0365 0.066 Uiso 0.50 1 calc PR C 1
C14B C -0.2639(9) 0.3061(7) 1.0637(9) 0.062(2) Uani 0.50 1 d PD C 1
H14B H -0.2611 0.3841 1.0609 0.074 Uiso 0.50 1 calc PR C 1
C18B C -0.1832(9) 0.1227(6) 1.0350(8) 0.0601(17) Uani 0.50 1 d P C 1
H18B H -0.1167 0.0804 1.0167 0.072 Uiso 0.50 1 calc PR C 1
C15B C -0.3851(12) 0.2510(10) 1.0787(14) 0.084(4) Uani 0.50 1 d PD C 1
H15B H -0.4510 0.2950 1.0958 0.100 Uiso 0.50 1 calc PR C 1
C16B C -0.4087(9) 0.1329(11) 1.0685(9) 0.077(3) Uani 0.50 1 d P C 1
H16B H -0.4932 0.0959 1.0759 0.092 Uiso 0.50 1 calc PR C 1
C17B C -0.3087(10) 0.0674(8) 1.0474(10) 0.075(3) Uani 0.50 1 d P C 1
H17B H -0.3247 -0.0134 1.0414 0.090 Uiso 0.50 1 calc PR C 1
O1B O -0.2702(5) 0.3579(4) 0.7825(4) 0.0489(9) Uani 0.50 1 d P D 1
C21B C -0.1408(6) 0.3711(5) 0.7677(4) 0.0428(10) Uani 0.50 1 d P D 1
C22B C -0.1464(11) 0.3099(12) 0.6604(6) 0.083(3) Uani 0.50 1 d P D 1
H22D H -0.0428 0.3241 0.6650 0.125 Uiso 0.50 1 calc PR D 1
H22E H -0.2143 0.3404 0.6046 0.125 Uiso 0.50 1 calc PR D 1
H22F H -0.1858 0.2260 0.6425 0.125 Uiso 0.50 1 calc PR D 1
C23B C -0.4197(9) 0.2968(10) 0.6933(8) 0.077(3) Uani 0.50 1 d P D 1
H23D H -0.4205 0.3039 0.6260 0.115 Uiso 0.50 1 calc PR D 1
H23E H -0.5006 0.3312 0.7041 0.115 Uiso 0.50 1 calc PR D 1
H23F H -0.4383 0.2143 0.6902 0.115 Uiso 0.50 1 calc PR D 1
Cl1B Cl 0.2861(2) 0.4108(2) 0.79615(16) 0.0616(4) Uani 0.50 1 d P E 1
C4A C 0.1979(10) 0.2043(7) 1.1718(7) 0.0586(16) Uani 0.50 1 d P C 2
H4A H 0.1219 0.1361 1.1243 0.070 Uiso 0.50 1 calc PR C 2
C5A C 0.3342(12) 0.1985(10) 1.2559(9) 0.074(2) Uani 0.50 1 d P C 2
H5A H 0.3475 0.1258 1.2692 0.089 Uiso 0.50 1 calc PR C 2
C6A C 0.4508(12) 0.2990(13) 1.3203(9) 0.084(3) Uani 0.50 1 d P C 2
H6A H 0.5368 0.2953 1.3816 0.101 Uiso 0.50 1 calc PR C 2
C8A C -0.1325(10) 0.0919(6) 0.8761(7) 0.0607(18) Uani 0.50 1 d P C 2
H8A H -0.2115 0.0891 0.8987 0.073 Uiso 0.50 1 calc PR C 2
C9A C -0.1382(12) 0.0024(7) 0.7929(10) 0.079(3) Uani 0.50 1 d P C 2
H9A H -0.2139 -0.0679 0.7655 0.095 Uiso 0.50 1 calc PR C 2
C10A C -0.0353(19) 0.0141(13) 0.7495(11) 0.084(3) Uani 0.50 1 d P C 2
H10A H -0.0470 -0.0435 0.6879 0.100 Uiso 0.50 1 calc PR C 2
C11A C 0.0922(14) 0.1173(9) 0.8007(9) 0.074(2) Uani 0.50 1 d P C 2
H11A H 0.1698 0.1247 0.7770 0.089 Uiso 0.50 1 calc PR C 2
C12A C 0.0961(9) 0.2047(6) 0.8853(6) 0.0524(13) Uani 0.50 1 d P C 2
H12A H 0.1702 0.2754 0.9101 0.063 Uiso 0.50 1 calc PR C 2
C14A C -0.1469(9) 0.2651(7) 1.1619(7) 0.0573(15) Uani 0.50 1 d P C 2
H14A H -0.0479 0.2829 1.2206 0.069 Uiso 0.50 1 calc PR C 2
C15A C -0.2788(12) 0.2429(9) 1.1790(8) 0.072(2) Uani 0.50 1 d P C 2
H15A H -0.2673 0.2342 1.2462 0.086 Uiso 0.50 1 calc PR C 2
C16A C -0.4221(10) 0.2337(9) 1.1011(9) 0.070(2) Uani 0.50 1 d P C 2
H16A H -0.5091 0.2150 1.1136 0.084 Uiso 0.50 1 calc PR C 2
C17A C -0.4428(9) 0.2519(10) 1.0017(10) 0.069(2) Uani 0.50 1 d P C 2
H17A H -0.5417 0.2504 0.9488 0.083 Uiso 0.50 1 calc PR C 2
C18A C -0.3102(8) 0.2723(8) 0.9839(7) 0.0577(16) Uani 0.50 1 d P C 2
H18A H -0.3210 0.2950 0.9220 0.069 Uiso 0.50 1 calc PR C 2
O1A O 0.2474(6) 0.4465(5) 0.9220(4) 0.0521(10) Uani 0.50 1 d P D 2
C21A C 0.1110(7) 0.4172(5) 0.8349(5) 0.0415(10) Uani 0.50 1 d P D 2
C22A C 0.0984(12) 0.3673(9) 0.7227(7) 0.067(2) Uani 0.50 1 d P D 2
H22A H 0.1232 0.2903 0.7160 0.101 Uiso 0.50 1 calc PR D 2
H22B H 0.1705 0.4193 0.7111 0.101 Uiso 0.50 1 calc PR D 2
H22C H -0.0066 0.3602 0.6690 0.101 Uiso 0.50 1 calc PR D 2
C23A C 0.3908(11) 0.4379(12) 0.9137(11) 0.086(3) Uani 0.50 1 d P D 2
H23A H 0.3929 0.3556 0.8905 0.130 Uiso 0.50 1 calc PR D 2
H23B H 0.4783 0.4760 0.9837 0.130 Uiso 0.50 1 calc PR D 2
H23C H 0.3971 0.4762 0.8612 0.130 Uiso 0.50 1 calc PR D 2
Cl1A Cl -0.3235(2) 0.30437(17) 0.63155(15) 0.0631(4) Uani 0.50 1 d P F 2
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'
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'
Cl Cl 0.1484 0.1585 '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
N1 Pt1 N1 180.000(1) . 2_567
N1 Pt1 P1 87.93(7) . 2_567
N1 Pt1 P1 92.07(7) 2_567 2_567
N1 Pt1 P1 92.07(7) . .
N1 Pt1 P1 87.93(7) 2_567 .
P1 Pt1 P1 180.0 2_567 .
C13 P1 C1 106.22(16) . .
C13 P1 C7 104.7(2) . .
C1 P1 C7 105.0(2) . .
C13 P1 Pt1 112.34(15) . .
C1 P1 Pt1 112.52(12) . .
C7 P1 Pt1 115.26(11) . .
C21B N1 Pt1 121.9(3) . .
C21A N1 Pt1 123.0(3) . .
C2 C1 C4A 110.8(5) . .
C2 C1 C6B 107.2(5) . .
C2 C1 P1 125.6(3) . .
C4A C1 P1 112.2(4) . .
C6B C1 P1 116.6(4) . .
C1 C2 C3 125.1(5) . .
C4B C3 C2 121.0(7) . .
C6A C3 C2 114.9(6) . .
C12A C7 C8A 116.7(5) . .
C8B C7 C12B 116.7(5) . .
C8A C7 C12B 108.3(4) . .
C12A C7 P1 126.4(4) . .
C8B C7 P1 127.0(5) . .
C8A C7 P1 115.1(4) . .
C12B C7 P1 115.6(4) . .
C18A C13 C14A 111.9(5) . .
C14B C13 C18B 117.3(5) . .
C14B C13 P1 132.0(4) . .
C18A C13 P1 119.3(3) . .
C14A C13 P1 120.5(4) . .
C18B C13 P1 109.9(4) . .
C3 C4B C5B 119.2(7) . .
C6B C5B C4B 118.1(8) . .
C5B C6B C1 120.2(7) . .
C7 C8B C9B 126.5(7) . .
C10B C9B C8B 119.6(8) . .
C9B C10B C11B 121.1(8) . .
C12B C11B C10B 118.6(9) . .
C11B C12B C7 117.0(7) . .
C13 C14B C15B 125.2(8) . .
C17B C18B C13 116.0(7) . .
C16B C15B C14B 120.4(9) . .
C15B C16B C17B 120.5(7) . .
C16B C17B C18B 119.7(8) . .
C21B O1B C23B 121.2(6) . .
N1 C21B O1B 117.9(5) . .
N1 C21B C22B 122.0(5) . .
O1B C21B C22B 120.0(6) . .
C5A C4A C1 117.2(8) . .
C6A C5A C4A 120.8(9) . .
C3 C6A C5A 120.6(7) . .
C9A C8A C7 117.3(7) . .
C10A C9A C8A 121.2(9) . .
C9A C10A C11A 118.8(9) . .
C12A C11A C10A 118.2(9) . .
C7 C12A C11A 126.4(7) . .
C15A C14A C13 121.0(7) . .
C16A C15A C14A 121.4(9) . .
C15A C16A C17A 120.8(8) . .
C16A C17A C18A 117.7(9) . .
C17A C18A C13 124.0(8) . .
C21A O1A C23A 121.9(7) . .
N1 C21A O1A 117.4(5) . .
N1 C21A C22A 121.6(6) . .
O1A C21A C22A 121.0(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N1 2.021(2) .
Pt1 N1 2.021(2) 2_567
Pt1 P1 2.3265(6) 2_567
Pt1 P1 2.3265(6) .
P1 C13 1.802(3) .
P1 C1 1.803(3) .
P1 C7 1.811(3) .
N1 C21B 1.288(6) .
N1 C21A 1.297(6) .
C1 C2 1.299(5) .
C1 C4A 1.495(8) .
C1 C6B 1.511(8) .
C2 C3 1.383(6) .
C3 C4B 1.260(13) .
C3 C6A 1.360(15) .
C7 C12A 1.225(8) .
C7 C8B 1.238(7) .
C7 C8A 1.555(8) .
C7 C12B 1.575(9) .
C13 C14B 1.212(8) .
C13 C18A 1.409(8) .
C13 C14A 1.447(9) .
C13 C18B 1.572(8) .
C4B C5B 1.399(17) .
C5B C6B 1.401(10) .
C8B C9B 1.371(11) .
C9B C10B 1.357(18) .
C10B C11B 1.415(18) .
C11B C12B 1.387(10) .
C14B C15B 1.378(10) .
C18B C17B 1.394(10) .
C15B C16B 1.356(16) .
C16B C17B 1.375(17) .
O1B C21B 1.333(7) .
O1B C23B 1.433(8) .
C21B C22B 1.490(9) .
C4A C5A 1.377(12) .
C5A C6A 1.376(18) .
C8A C9A 1.367(11) .
C9A C10A 1.36(2) .
C10A C11A 1.440(18) .
C11A C12A 1.373(10) .
C14A C15A 1.384(10) .
C15A C16A 1.334(15) .
C16A C17A 1.389(15) .
C17A C18A 1.393(10) .
O1A C21A 1.316(8) .
O1A C23A 1.434(10) .
C21A C22A 1.497(9) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 0.006 0.500 344 183 ' '
