#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/82/4318253.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_4318253
loop_
_publ_author_name
'Bao-Hui Xia'
'Chi-Ming Che'
'David Lee Phillips'
'King-Hung Leung'
'Kung-Kai Cheung'
_publ_section_title
;
 Metal-Metal Interactions in Dinuclear d8 Metal Cyanide Complexes
 Supported by Phosphine Ligands. Spectroscopic Properties and ab Initio
 Calculations of [M2(μ-diphosphine)2(CN)4] and trans-[M(phosphine)2(CN)2]
 (M = Pt, Ni)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3866
_journal_page_last               3875
_journal_paper_doi               10.1021/ic020077j
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C38 H66 N2 Ni P2 '
_chemical_formula_sum            'C38 H66 N2 Ni P2'
_chemical_formula_weight         671.60
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Fri Jun  2 12:28:43 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                66.00(2)
_cell_angle_beta                 68.91(2)
_cell_angle_gamma                89.64(2)
_cell_formula_units_Z            1
_cell_length_a                   9.972(2)
_cell_length_b                   10.289(2)
_cell_length_c                   10.908(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     941.0(4)
_computing_cell_refinement       'MAR Data Collection Software & DENZO'
_computing_data_collection       'MAR Data Collection Software & DENZO'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      301.2
_diffrn_measurement_device       'MAR IPDS'
_diffrn_measurement_method       oscillation
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'imaging plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3435
_diffrn_reflns_theta_max         26.61
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       prism
_exptl_crystal_F_000             366.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.53
_refine_ls_extinction_coef       103.18920
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.678
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2880
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0449
_refine_ls_shift/esd_max         0.0340
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0632
_reflns_number_observed          2880
_reflns_number_total             3435
_reflns_observed_criterion       3.00
_cod_data_source_file            ic020077j_6.cif
_cod_data_source_block           ip744_(C38H66N2P2Ni)_04032000
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 55 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C38 H66 N2 Ni P2 '
_cod_database_code               4318253
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Ni(1) 0.0000 0.0000 0.5000 0.0324(1) Uani ? ?
P(1) 0.19742(6) 0.02972(6) 0.30252(6) 0.0321(2) Uani ? ?
N(1) 0.1854(3) 0.1028(4) 0.6179(3) 0.0722(10) Uani ? ?
C(1) 0.1138(3) 0.0633(3) 0.5737(3) 0.0457(7) Uani ? ?
C(2) 0.1627(3) 0.1087(3) 0.1339(3) 0.0393(6) Uani ? ?
C(3) 0.0924(3) 0.2447(3) 0.1121(3) 0.0533(8) Uani ? ?
C(4) 0.0455(4) 0.2853(4) -0.0153(4) 0.069(1) Uani ? ?
C(5) 0.1695(4) 0.3006(4) -0.1536(3) 0.070(1) Uani ? ?
C(6) 0.2412(4) 0.1694(4) -0.1310(3) 0.0634(10) Uani ? ?
C(7) 0.2916(3) 0.1312(3) -0.0059(3) 0.0523(8) Uani ? ?
C(8) 0.3663(3) 0.1308(3) 0.2775(3) 0.0414(7) Uani ? ?
C(9) 0.3625(3) 0.2919(3) 0.2328(3) 0.0493(8) Uani ? ?
C(10) 0.4888(4) 0.3616(4) 0.2432(5) 0.076(1) Uani ? ?
C(11) 0.6321(4) 0.3374(4) 0.1583(6) 0.085(1) Uani ? ?
C(12) 0.6360(4) 0.1784(4) 0.1994(5) 0.078(1) Uani ? ?
C(13) 0.5127(3) 0.1087(3) 0.1854(4) 0.0621(10) Uani ? ?
C(14) 0.2489(3) -0.1474(3) 0.3160(3) 0.0389(6) Uani ? ?
C(15) 0.2712(4) -0.2305(3) 0.4583(3) 0.0547(9) Uani ? ?
C(16) 0.3269(4) -0.3708(3) 0.4646(4) 0.0650(10) Uani ? ?
C(17) 0.2258(4) -0.4635(3) 0.4470(4) 0.0661(10) Uani ? ?
C(18) 0.2041(4) -0.3820(3) 0.3067(4) 0.064(1) Uani ? ?
C(19) 0.1462(4) -0.2426(3) 0.3003(4) 0.0561(9) Uani ? ?
H(1) 0.0917 0.0386 0.1459 0.0472 Uani ? ?
H(2) 0.0095 0.2271 0.1981 0.0638 Uani ? ?
H(3) 0.1608 0.3218 0.0924 0.0638 Uani ? ?
H(4) -0.0304 0.2126 0.0097 0.0832 Uani ? ?
H(5) 0.0107 0.3747 -0.0330 0.0832 Uani ? ?
H(6) 0.1321 0.3158 -0.2263 0.0836 Uani ? ?
H(7) 0.2401 0.3813 -0.1856 0.0836 Uani ? ?
H(8) 0.1737 0.0906 -0.1092 0.0759 Uani ? ?
H(9) 0.3233 0.1874 -0.2178 0.0759 Uani ? ?
H(10) 0.3634 0.2073 -0.0296 0.0626 Uani ? ?
H(11) 0.3322 0.0449 0.0089 0.0626 Uani ? ?
H(12) 0.3664 0.0948 0.3726 0.0497 Uani ? ?
H(13) 0.3690 0.3369 0.1351 0.0592 Uani ? ?
H(14) 0.2735 0.3039 0.2956 0.0592 Uani ? ?
H(15) 0.4881 0.4623 0.2080 0.0912 Uani ? ?
H(16) 0.4761 0.3223 0.3429 0.0912 Uani ? ?
H(17) 0.6506 0.3860 0.0575 0.1017 Uani ? ?
H(18) 0.7056 0.3752 0.1770 0.1017 Uani ? ?
H(19) 0.7260 0.1678 0.1369 0.0935 Uani ? ?
H(20) 0.6278 0.1316 0.2976 0.0935 Uani ? ?
H(21) 0.5153 0.0083 0.2174 0.0742 Uani ? ?
H(22) 0.5243 0.1507 0.0861 0.0742 Uani ? ?
H(23) 0.3408 -0.1282 0.2384 0.0467 Uani ? ?
H(24) 0.3402 -0.1721 0.4637 0.0654 Uani ? ?
H(25) 0.1809 -0.2524 0.5385 0.0654 Uani ? ?
H(26) 0.4204 -0.3486 0.3886 0.0779 Uani ? ?
H(27) 0.3339 -0.4225 0.5562 0.0779 Uani ? ?
H(28) 0.2665 -0.5469 0.4455 0.0791 Uani ? ?
H(29) 0.1343 -0.4918 0.5270 0.0791 Uani ? ?
H(30) 0.2948 -0.3591 0.2266 0.0771 Uani ? ?
H(31) 0.1363 -0.4412 0.3006 0.0771 Uani ? ?
H(32) 0.0532 -0.2654 0.3772 0.0672 Uani ? ?
H(33) 0.1377 -0.1920 0.2093 0.0672 Uani ? ?
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 38 0.003 0.002 'International Tables'
H 0 66 0.000 0.000 'International Tables'
N 0 2 0.006 0.003 'International Tables'
P 0 2 0.102 0.094 'International Tables'
Ni 0 1 0.339 1.112 'International Tables'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P(1) Ni(1) P(1) 180.0000(1) ? ? ? yes
P(1) Ni(1) C(1) 90.96(8) ? ? ? yes
P(1) Ni(1) C(1) 89.04(8) ? ? ? yes
P(1) Ni(1) C(1) 89.04(8) ? ? ? yes
P(1) Ni(1) C(1) 90.96(8) ? ? ? yes
C(1) Ni(1) C(1) 180.0 ? ? ? yes
Ni(1) P(1) C(2) 112.19(8) ? ? ? yes
Ni(1) P(1) C(8) 115.50(8) ? ? ? yes
Ni(1) P(1) C(14) 110.24(8) ? ? ? yes
C(2) P(1) C(8) 110.1(1) ? ? ? yes
C(2) P(1) C(14) 104.7(1) ? ? ? yes
C(8) P(1) C(14) 103.2(1) ? ? ? yes
Ni(1) C(1) N(1) 179.2(3) ? ? ? yes
P(1) C(2) C(3) 114.7(2) ? ? ? yes
P(1) C(2) C(7) 115.5(2) ? ? ? yes
C(3) C(2) C(7) 110.5(2) ? ? ? yes
C(2) C(3) C(4) 110.0(3) ? ? ? yes
C(3) C(4) C(5) 112.3(3) ? ? ? yes
C(4) C(5) C(6) 112.2(3) ? ? ? yes
C(5) C(6) C(7) 111.3(3) ? ? ? yes
C(2) C(7) C(6) 110.1(2) ? ? ? yes
P(1) C(8) C(9) 113.4(2) ? ? ? yes
P(1) C(8) C(13) 118.5(2) ? ? ? yes
C(9) C(8) C(13) 110.1(2) ? ? ? yes
C(8) C(9) C(10) 110.4(2) ? ? ? yes
C(9) C(10) C(11) 113.1(3) ? ? ? yes
C(10) C(11) C(12) 111.4(3) ? ? ? yes
C(11) C(12) C(13) 111.6(3) ? ? ? yes
C(8) C(13) C(12) 110.6(3) ? ? ? yes
P(1) C(14) C(15) 110.4(2) ? ? ? yes
P(1) C(14) C(19) 115.8(2) ? ? ? yes
C(15) C(14) C(19) 109.9(2) ? ? ? yes
C(14) C(15) C(16) 111.0(2) ? ? ? yes
C(15) C(16) C(17) 111.2(3) ? ? ? yes
C(16) C(17) C(18) 110.8(3) ? ? ? yes
C(17) C(18) C(19) 111.3(3) ? ? ? yes
C(14) C(19) C(18) 110.6(2) ? ? ? yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni(1) P(1) 2.2426(6) ? ? yes
Ni(1) P(1) 2.2426(6) ? ? yes
Ni(1) C(1) 1.857(3) ? ? yes
Ni(1) C(1) 1.857(3) ? ? yes
P(1) C(2) 1.845(2) ? ? yes
P(1) C(8) 1.858(3) ? ? yes
P(1) C(14) 1.852(2) ? ? yes
N(1) C(1) 1.148(4) ? ? yes
C(2) C(3) 1.530(4) ? ? yes
C(2) C(7) 1.529(4) ? ? yes
C(3) C(4) 1.522(4) ? ? yes
C(4) C(5) 1.516(6) ? ? yes
C(5) C(6) 1.495(5) ? ? yes
C(6) C(7) 1.524(4) ? ? yes
C(8) C(9) 1.530(3) ? ? yes
C(8) C(13) 1.523(4) ? ? yes
C(9) C(10) 1.515(4) ? ? yes
C(10) C(11) 1.480(5) ? ? yes
C(11) C(12) 1.515(5) ? ? yes
C(12) C(13) 1.511(5) ? ? yes
C(14) C(15) 1.535(4) ? ? yes
C(14) C(19) 1.521(4) ? ? yes
C(15) C(16) 1.528(4) ? ? yes
C(16) C(17) 1.504(5) ? ? yes
C(17) C(18) 1.511(5) ? ? yes
C(18) C(19) 1.528(4) ? ? yes
