#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:00:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179821 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/17/7011799.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_7011799
loop_
_publ_author_name
'Kim, Yong-Joo'
'Joo, Young-Seon'
'Han, Jin-Taek'
'Han, Won Seok'
'Lee, Soon W.'
_publ_section_title
;
 Synthesis, structures and properties of bis(carbodiimido) complexes of
 Ni(ii), Pd(ii) and Pt(ii)
;
_journal_issue                   18
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3611
_journal_paper_doi               10.1039/b204179k
_journal_year                    2002
_chemical_formula_sum            'C24 H36 N6 P2 Pt'
_chemical_formula_weight         665.62
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 108.916(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.066(2)
_cell_length_b                   11.776(2)
_cell_length_c                   13.601(3)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      4.87
_cell_volume                     1373.6(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2702
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.34
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.246
_exptl_absorpt_correction_T_max  0.8734
_exptl_absorpt_correction_T_min  0.5818
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'COLORLESS         '
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'CUBE              '
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(10)
_refine_ls_extinction_coef       0.0020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         2538
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0249P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0566
_reflns_number_gt                2352
_reflns_number_total             2538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204179k.txt
_cod_data_source_block           ptmix
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1373.8(5)
_cod_original_sg_symbol_H-M      'P2(1)   '
_cod_database_code               7011799
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.30532(3) 0.25259(5) 0.163291(18) 0.03872(10) Uani 1 1 d . . .
P1 P 0.0823(3) 0.3605(2) 0.13138(19) 0.0454(5) Uani 1 1 d . . .
P2 P 0.5124(4) 0.1326(3) 0.1742(3) 0.0548(7) Uani 1 1 d . . .
N1 N 0.1668(10) 0.1152(7) 0.1557(6) 0.056(2) Uani 1 1 d . . .
N2 N 0.0141(13) -0.0306(9) 0.1975(7) 0.099(4) Uani 1 1 d . . .
N3 N 0.5517(9) 0.3944(7) 0.1268(8) 0.061(2) Uani 1 1 d . . .
N4 N 0.6498(9) 0.4848(7) 0.1721(8) 0.067(2) Uani 1 1 d . . .
N5 N 0.6143(9) 0.5259(7) 0.2504(7) 0.066(2) Uani 1 1 d . . .
N6 N 0.4901(8) 0.4629(6) 0.2570(6) 0.0499(18) Uani 1 1 d . . .
C1 C 0.0829(11) 0.5044(9) 0.0818(8) 0.071(3) Uani 1 1 d . . .
H1A H 0.1676 0.5465 0.1284 0.085 Uiso 1 1 calc R . .
H1B H -0.0139 0.5411 0.0765 0.085 Uiso 1 1 calc R . .
H1C H 0.0954 0.5013 0.0144 0.085 Uiso 1 1 calc R . .
C2 C -0.0824(10) 0.2992(9) 0.0332(8) 0.069(3) Uani 1 1 d . . .
H2A H -0.0574 0.2887 -0.0296 0.083 Uiso 1 1 calc R . .
H2B H -0.1704 0.3491 0.0199 0.083 Uiso 1 1 calc R . .
H2C H -0.1072 0.2272 0.0569 0.083 Uiso 1 1 calc R . .
C3 C 0.0186(10) 0.3747(11) 0.2440(7) 0.070(3) Uani 1 1 d . . .
H3A H 0.1010 0.4074 0.3003 0.084 Uiso 1 1 calc R . .
H3B H -0.0074 0.3012 0.2641 0.084 Uiso 1 1 calc R . .
H3C H -0.0714 0.4230 0.2272 0.084 Uiso 1 1 calc R . .
C4 C 0.4858(17) -0.0132(10) 0.2097(14) 0.110(6) Uani 1 1 d . . .
H4A H 0.4671 -0.0140 0.2752 0.132 Uiso 1 1 calc R . .
H4B H 0.5780 -0.0564 0.2152 0.132 Uiso 1 1 calc R . .
H4C H 0.3982 -0.0461 0.1573 0.132 Uiso 1 1 calc R . .
C5 C 0.5458(14) 0.1241(12) 0.0509(9) 0.092(4) Uani 1 1 d . . .
H5A H 0.4499 0.1058 -0.0026 0.110 Uiso 1 1 calc R . .
H5B H 0.6215 0.0661 0.0539 0.110 Uiso 1 1 calc R . .
H5C H 0.5838 0.1958 0.0356 0.110 Uiso 1 1 calc R . .
C6 C 0.6998(11) 0.1667(10) 0.2670(8) 0.077(3) Uani 1 1 d . . .
H6A H 0.6905 0.1724 0.3351 0.093 Uiso 1 1 calc R . .
H6B H 0.7356 0.2378 0.2486 0.093 Uiso 1 1 calc R . .
H6C H 0.7731 0.1080 0.2666 0.093 Uiso 1 1 calc R . .
C7 C 0.4538(11) 0.3831(9) 0.1819(8) 0.043(2) Uani 1 1 d . . .
C8 C 0.4150(8) 0.4986(7) 0.3296(6) 0.050(2) Uani 1 1 d . . .
C9 C 0.4122(10) 0.4262(8) 0.4085(6) 0.057(2) Uani 1 1 d . . .
C10 C 0.3262(12) 0.4613(11) 0.4728(8) 0.075(3) Uani 1 1 d . . .
H10 H 0.3207 0.4143 0.5264 0.090 Uiso 1 1 calc R . .
C11 C 0.2521(14) 0.5619(12) 0.4577(9) 0.086(4) Uani 1 1 d . . .
H11 H 0.1926 0.5815 0.4995 0.103 Uiso 1 1 calc R . .
C12 C 0.2618(12) 0.6367(10) 0.3823(10) 0.082(3) Uani 1 1 d . . .
H12 H 0.2121 0.7068 0.3747 0.099 Uiso 1 1 calc R . .
C13 C 0.3465(10) 0.6068(8) 0.3176(7) 0.060(2) Uani 1 1 d . . .
C14 C 0.4911(13) 0.3145(9) 0.4274(8) 0.077(3) Uani 1 1 d . . .
H14A H 0.4737 0.2787 0.4861 0.092 Uiso 1 1 calc R . .
H14B H 0.6010 0.3249 0.4412 0.092 Uiso 1 1 calc R . .
H14C H 0.4499 0.2673 0.3671 0.092 Uiso 1 1 calc R . .
C15 C 0.3657(12) 0.6931(9) 0.2382(10) 0.090(4) Uani 1 1 d . . .
H15A H 0.4262 0.6599 0.1994 0.108 Uiso 1 1 calc R . .
H15B H 0.4179 0.7594 0.2740 0.108 Uiso 1 1 calc R . .
H15C H 0.2649 0.7140 0.1917 0.108 Uiso 1 1 calc R . .
C16 C 0.0989(11) 0.0457(8) 0.1856(7) 0.056(2) Uani 1 1 d . . .
C17 C 0.0053(10) -0.0828(8) 0.2874(7) 0.055(2) Uani 1 1 d . . .
C18 C -0.0964(11) -0.1764(8) 0.2719(9) 0.063(2) Uani 1 1 d . . .
C19 C -0.1147(13) -0.2305(12) 0.3555(10) 0.079(4) Uani 1 1 d . . .
H19 H -0.1804 -0.2931 0.3454 0.095 Uiso 1 1 calc R . .
C20 C -0.0378(16) -0.1940(12) 0.4538(12) 0.098(4) Uani 1 1 d . . .
H20 H -0.0529 -0.2317 0.5099 0.117 Uiso 1 1 calc R . .
C21 C 0.0607(13) -0.1035(11) 0.4716(8) 0.074(3) Uani 1 1 d . . .
H21 H 0.1110 -0.0793 0.5393 0.089 Uiso 1 1 calc R . .
C22 C 0.0864(10) -0.0469(9) 0.3881(7) 0.059(2) Uani 1 1 d . . .
C23 C -0.1811(14) -0.2180(11) 0.1640(9) 0.098(5) Uani 1 1 d . . .
H23A H -0.1554 -0.1706 0.1145 0.117 Uiso 1 1 calc R . .
H23B H -0.2915 -0.2151 0.1517 0.117 Uiso 1 1 calc R . .
H23C H -0.1506 -0.2948 0.1569 0.117 Uiso 1 1 calc R . .
C24 C 0.1991(14) 0.0524(10) 0.4096(8) 0.080(3) Uani 1 1 d . . .
H24A H 0.2431 0.0637 0.4833 0.096 Uiso 1 1 calc R . .
H24B H 0.1446 0.1198 0.3779 0.096 Uiso 1 1 calc R . .
H24C H 0.2811 0.0366 0.3812 0.096 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'
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
_geom_angle_publ_flag
C7 Pt1 N1 175.3(4) . . ?
C7 Pt1 P1 96.5(3) . . ?
N1 Pt1 P1 86.5(3) . . ?
C7 Pt1 P2 87.8(3) . . ?
N1 Pt1 P2 89.6(3) . . ?
P1 Pt1 P2 172.33(11) . . ?
C2 P1 C3 104.4(5) . . ?
C2 P1 C1 101.5(5) . . ?
C3 P1 C1 105.5(6) . . ?
C2 P1 Pt1 112.6(4) . . ?
C3 P1 Pt1 113.1(3) . . ?
C1 P1 Pt1 118.3(4) . . ?
C5 P2 C6 105.0(6) . . ?
C5 P2 C4 105.7(7) . . ?
C6 P2 C4 101.5(7) . . ?
C5 P2 Pt1 110.6(4) . . ?
C6 P2 Pt1 118.0(4) . . ?
C4 P2 Pt1 114.7(4) . . ?
C16 N1 Pt1 157.5(8) . . ?
C16 N2 C17 131.0(9) . . ?
C7 N3 N4 105.7(9) . . ?
N5 N4 N3 110.7(7) . . ?
N4 N5 N6 106.2(8) . . ?
C7 N6 N5 109.2(8) . . ?
C7 N6 C8 132.3(7) . . ?
N5 N6 C8 118.0(8) . . ?
N3 C7 N6 108.2(9) . . ?
N3 C7 Pt1 123.0(8) . . ?
N6 C7 Pt1 128.3(7) . . ?
C9 C8 C13 122.2(9) . . ?
C9 C8 N6 119.2(8) . . ?
C13 C8 N6 118.5(8) . . ?
C8 C9 C10 117.1(10) . . ?
C8 C9 C14 123.7(9) . . ?
C10 C9 C14 119.1(10) . . ?
C11 C10 C9 120.9(12) . . ?
C10 C11 C12 121.8(11) . . ?
C11 C12 C13 119.5(11) . . ?
C12 C13 C8 118.2(10) . . ?
C12 C13 C15 119.3(10) . . ?
C8 C13 C15 122.5(9) . . ?
N1 C16 N2 168.0(10) . . ?
N2 C17 C22 124.5(9) . . ?
N2 C17 C18 115.8(8) . . ?
C22 C17 C18 119.7(9) . . ?
C19 C18 C17 119.5(10) . . ?
C19 C18 C23 120.2(9) . . ?
C17 C18 C23 120.3(9) . . ?
C18 C19 C20 120.8(12) . . ?
C21 C20 C19 121.3(12) . . ?
C20 C21 C22 120.1(11) . . ?
C17 C22 C21 118.6(9) . . ?
C17 C22 C24 122.1(9) . . ?
C21 C22 C24 119.3(9) . . ?
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 C7 2.005(11) . ?
Pt1 N1 2.031(8) . ?
Pt1 P1 2.307(2) . ?
Pt1 P2 2.316(3) . ?
P1 C2 1.800(9) . ?
P1 C3 1.811(9) . ?
P1 C1 1.825(10) . ?
P2 C5 1.801(11) . ?
P2 C6 1.802(10) . ?
P2 C4 1.821(12) . ?
N1 C16 1.173(11) . ?
N2 C16 1.226(12) . ?
N2 C17 1.393(12) . ?
N3 C7 1.342(13) . ?
N3 N4 1.396(11) . ?
N4 N5 1.301(12) . ?
N5 N6 1.375(10) . ?
N6 C7 1.348(13) . ?
N6 C8 1.432(12) . ?
C8 C9 1.377(12) . ?
C8 C13 1.403(12) . ?
C9 C10 1.409(14) . ?
C9 C14 1.481(14) . ?
C10 C11 1.344(17) . ?
C11 C12 1.377(17) . ?
C12 C13 1.387(15) . ?
C13 C15 1.534(15) . ?
C17 C22 1.394(13) . ?
C17 C18 1.408(12) . ?
C18 C19 1.360(15) . ?
C18 C23 1.500(14) . ?
C19 C20 1.362(17) . ?
C20 C21 1.361(17) . ?
C21 C22 1.400(14) . ?
C22 C24 1.517(14) . ?
