#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:26:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179844 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/40/7014000.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_7014000
loop_
_publ_author_name
'Kwon, Heon Yong'
'Lee, Su Yeon'
'Lee, Bun Yeoul'
'Shin, Dong Mok'
'Chung, Young Keun'
_publ_section_title
;
 Synthesis, characterization and ethylene reactivity of
 2-diphenylphosphanylbenzamido nickel complexes.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              921
_journal_page_last               928
_journal_paper_doi               10.1039/b317033k
_journal_year                    2004
_chemical_formula_sum            'C41 H41 N Ni O P2'
_chemical_formula_weight         684.40
_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                102.270(5)
_cell_angle_beta                 109.119(5)
_cell_angle_gamma                95.366(4)
_cell_formula_units_Z            2
_cell_length_a                   12.0570(10)
_cell_length_b                   12.1230(10)
_cell_length_c                   13.9160(10)
_cell_measurement_reflns_used    4240
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      0.998
_cell_volume                     1848.4(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP 32'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.837
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.1013
_diffrn_reflns_av_sigmaI/netI    0.2650
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8431
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.0040(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.2605
_refine_ls_R_factor_gt           0.0914
_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)+(0.0719P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.2142
_reflns_number_gt                2099
_reflns_number_total             5613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b317033k.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Triclnic' was replaced with
'triclinic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014000
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
Ni1 Ni 0.68948(11) 0.80144(9) 0.39334(10) 0.0645(5) Uani 1 1 d . . .
P1 P 0.5255(2) 0.82244(19) 0.2768(2) 0.0614(8) Uani 1 1 d . . .
P2 P 0.8073(3) 0.7890(2) 0.5459(2) 0.0755(9) Uani 1 1 d . . .
O1 O 0.4786(6) 0.4766(5) 0.3065(6) 0.105(3) Uani 1 1 d . . .
N1 N 0.6189(7) 0.6362(6) 0.3440(5) 0.059(2) Uani 1 1 d . . .
C1 C 0.5105(9) 0.5807(8) 0.3324(7) 0.066(3) Uani 1 1 d . . .
C2 C 0.4191(8) 0.6540(8) 0.3469(7) 0.061(3) Uani 1 1 d . . .
C3 C 0.4134(8) 0.7586(7) 0.3193(7) 0.059(3) Uani 1 1 d . . .
C4 C 0.3187(10) 0.8108(8) 0.3267(7) 0.075(3) Uani 1 1 d . . .
H4 H 0.3114 0.8794 0.3074 0.090 Uiso 1 1 calc R . .
C5 C 0.2332(9) 0.7650(10) 0.3621(8) 0.085(3) Uani 1 1 d . . .
H5 H 0.1705 0.8025 0.3665 0.103 Uiso 1 1 calc R . .
C6 C 0.2438(11) 0.6651(10) 0.3896(9) 0.091(4) Uani 1 1 d . . .
H6 H 0.1892 0.6342 0.4152 0.109 Uiso 1 1 calc R . .
C7 C 0.3345(11) 0.6093(8) 0.3799(8) 0.087(3) Uani 1 1 d . . .
H7 H 0.3385 0.5389 0.3962 0.105 Uiso 1 1 calc R . .
C8 C 0.4880(8) 0.9626(7) 0.2653(8) 0.060(3) Uani 1 1 d . . .
C9 C 0.5101(8) 1.0465(8) 0.3563(8) 0.074(3) Uani 1 1 d . . .
H9 H 0.5331 1.0272 0.4204 0.089 Uiso 1 1 calc R . .
C10 C 0.4992(10) 1.1572(10) 0.3554(11) 0.093(4) Uani 1 1 d . . .
H10 H 0.5163 1.2123 0.4185 0.111 Uiso 1 1 calc R . .
C11 C 0.4622(11) 1.1886(10) 0.2595(13) 0.107(4) Uani 1 1 d . . .
H11 H 0.4562 1.2643 0.2587 0.128 Uiso 1 1 calc R . .
C12 C 0.4353(10) 1.1060(10) 0.1676(11) 0.102(4) Uani 1 1 d . . .
H12 H 0.4080 1.1239 0.1031 0.122 Uiso 1 1 calc R . .
C13 C 0.4495(9) 0.9945(9) 0.1728(9) 0.088(3) Uani 1 1 d . . .
H13 H 0.4319 0.9387 0.1101 0.106 Uiso 1 1 calc R . .
C14 C 0.4898(9) 0.7393(7) 0.1416(7) 0.059(2) Uani 1 1 d . . .
C15 C 0.5750(10) 0.7454(8) 0.0974(9) 0.081(3) Uani 1 1 d . . .
H15 H 0.6492 0.7910 0.1368 0.097 Uiso 1 1 calc R . .
C16 C 0.5529(14) 0.6845(11) -0.0058(11) 0.097(4) Uani 1 1 d . . .
H16 H 0.6109 0.6898 -0.0360 0.117 Uiso 1 1 calc R . .
C17 C 0.4438(18) 0.6168(12) -0.0615(10) 0.124(5) Uani 1 1 d . . .
H17 H 0.4278 0.5756 -0.1304 0.149 Uiso 1 1 calc R . .
C18 C 0.3587(14) 0.6080(12) -0.0191(12) 0.139(6) Uani 1 1 d . . .
H18 H 0.2853 0.5609 -0.0585 0.167 Uiso 1 1 calc R . .
C19 C 0.3806(10) 0.6688(10) 0.0824(9) 0.093(4) Uani 1 1 d . . .
H19 H 0.3218 0.6626 0.1116 0.112 Uiso 1 1 calc R . .
C20 C 0.7077(9) 0.5696(9) 0.3298(7) 0.065(3) Uani 1 1 d . . .
C21 C 0.7211(10) 0.4675(9) 0.3576(8) 0.085(3) Uani 1 1 d . . .
H21 H 0.6680 0.4343 0.3834 0.101 Uiso 1 1 calc R . .
C22 C 0.8158(14) 0.4153(10) 0.3464(11) 0.121(5) Uani 1 1 d . . .
H22 H 0.8270 0.3473 0.3660 0.145 Uiso 1 1 calc R . .
C23 C 0.8924(12) 0.4635(14) 0.3065(11) 0.119(5) Uani 1 1 d . . .
H23 H 0.9553 0.4278 0.2994 0.142 Uiso 1 1 calc R . .
C24 C 0.8780(12) 0.5626(12) 0.2773(9) 0.101(4) Uani 1 1 d . . .
H24 H 0.9310 0.5949 0.2509 0.121 Uiso 1 1 calc R . .
C25 C 0.7857(10) 0.6141(9) 0.2868(8) 0.082(3) Uani 1 1 d . . .
H25 H 0.7742 0.6805 0.2643 0.098 Uiso 1 1 calc R . .
C26 C 0.7831(8) 0.9555(7) 0.4213(8) 0.072(3) Uani 1 1 d . . .
H26A H 0.7399 1.0141 0.4421 0.108 Uiso 1 1 calc R . .
H26B H 0.8588 0.9652 0.4782 0.108 Uiso 1 1 calc R . .
C27 C 0.8038(11) 0.9670(11) 0.3247(10) 0.086(3) Uani 1 1 d . . .
C28 C 0.7546(10) 1.0396(11) 0.2669(11) 0.099(4) Uani 1 1 d . . .
H28 H 0.7079 1.0866 0.2918 0.119 Uiso 1 1 calc R . .
C29 C 0.7688(15) 1.0488(15) 0.1736(14) 0.140(6) Uani 1 1 d . . .
H29 H 0.7325 1.0987 0.1362 0.168 Uiso 1 1 calc R . .
C30 C 0.8426(19) 0.977(2) 0.1388(17) 0.160(8) Uani 1 1 d . . .
H30 H 0.8552 0.9803 0.0769 0.192 Uiso 1 1 calc R . .
C31 C 0.8936(16) 0.9051(16) 0.1918(17) 0.146(7) Uani 1 1 d . . .
H31 H 0.9401 0.8580 0.1668 0.176 Uiso 1 1 calc R . .
C32 C 0.8774(11) 0.9012(11) 0.2836(13) 0.109(4) Uani 1 1 d . . .
H32 H 0.9166 0.8528 0.3214 0.131 Uiso 1 1 calc R . .
C33 C 0.8226(10) 0.9112(8) 0.6547(7) 0.094(3) Uani 1 1 d . . .
H33A H 0.7467 0.9146 0.6625 0.141 Uiso 1 1 calc R . .
H33B H 0.8499 0.9806 0.6402 0.141 Uiso 1 1 calc R . .
H33C H 0.8792 0.9025 0.7185 0.141 Uiso 1 1 calc R . .
C34 C 0.9605(8) 0.7741(9) 0.5606(8) 0.098(4) Uani 1 1 d . . .
H34A H 1.0032 0.7714 0.6314 0.148 Uiso 1 1 calc R . .
H34B H 0.9982 0.8384 0.5458 0.148 Uiso 1 1 calc R . .
H34C H 0.9608 0.7046 0.5124 0.148 Uiso 1 1 calc R . .
C35 C 0.7586(9) 0.6717(7) 0.5892(7) 0.104(4) Uani 1 1 d . . .
H35A H 0.7491 0.6012 0.5380 0.157 Uiso 1 1 calc R . .
H35B H 0.6838 0.6800 0.5978 0.157 Uiso 1 1 calc R . .
H35C H 0.8168 0.6708 0.6553 0.157 Uiso 1 1 calc R . .
C01 C 0.1753(9) 0.3693(8) 0.1131(6) 0.212(9) Uani 1 1 d R . .
H01 H 0.2526 0.4104 0.1466 0.255 Uiso 1 1 calc R . .
C02 C 0.1505(9) 0.2565(7) 0.1158(6) 0.221(10) Uani 1 1 d R . .
H02 H 0.2112 0.2218 0.1512 0.265 Uiso 1 1 calc R . .
C03 C 0.0356(9) 0.1954(8) 0.0660(6) 0.237(11) Uani 1 1 d R . .
H03 H 0.0190 0.1195 0.0678 0.284 Uiso 1 1 calc R . .
C04 C -0.0546(8) 0.2469(8) 0.0134(6) 0.261(13) Uani 1 1 d R . .
H04 H -0.1319 0.2058 -0.0202 0.313 Uiso 1 1 calc R . .
C05 C -0.0298(8) 0.3597(8) 0.0106(6) 0.53(4) Uani 1 1 d R . .
H05 H -0.0905 0.3944 -0.0248 0.636 Uiso 1 1 calc R . .
C06 C 0.0851(8) 0.4209(8) 0.0605(6) 0.49(4) Uani 1 1 d R . .
H06 H 0.1018 0.4967 0.0586 0.583 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'
Ni Ni 0.3393 1.1124 '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'
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
C26 Ni1 N1 166.1(4) . . ?
C26 Ni1 P2 88.4(3) . . ?
N1 Ni1 P2 94.2(2) . . ?
C26 Ni1 P1 97.9(3) . . ?
N1 Ni1 P1 84.9(2) . . ?
P2 Ni1 P1 157.23(11) . . ?
C3 P1 C14 104.7(4) . . ?
C3 P1 C8 104.7(4) . . ?
C14 P1 C8 104.8(4) . . ?
C3 P1 Ni1 101.2(3) . . ?
C14 P1 Ni1 116.5(3) . . ?
C8 P1 Ni1 122.8(3) . . ?
C35 P2 C34 102.6(5) . . ?
C35 P2 C33 101.9(4) . . ?
C34 P2 C33 104.0(5) . . ?
C35 P2 Ni1 114.8(3) . . ?
C34 P2 Ni1 117.7(4) . . ?
C33 P2 Ni1 113.8(3) . . ?
C1 N1 C20 118.8(7) . . ?
C1 N1 Ni1 131.1(6) . . ?
C20 N1 Ni1 109.7(6) . . ?
O1 C1 N1 125.5(9) . . ?
O1 C1 C2 117.3(9) . . ?
N1 C1 C2 117.1(8) . . ?
C7 C2 C3 120.2(9) . . ?
C7 C2 C1 117.0(9) . . ?
C3 C2 C1 122.6(8) . . ?
C4 C3 C2 116.6(8) . . ?
C4 C3 P1 121.7(7) . . ?
C2 C3 P1 121.7(7) . . ?
C3 C4 C5 122.8(9) . . ?
C6 C5 C4 118.5(10) . . ?
C5 C6 C7 120.1(10) . . ?
C2 C7 C6 121.8(10) . . ?
C13 C8 C9 116.8(9) . . ?
C13 C8 P1 124.8(8) . . ?
C9 C8 P1 118.2(8) . . ?
C10 C9 C8 121.9(10) . . ?
C9 C10 C11 120.3(11) . . ?
C12 C11 C10 118.9(10) . . ?
C11 C12 C13 118.5(11) . . ?
C8 C13 C12 123.5(10) . . ?
C15 C14 C19 118.6(9) . . ?
C15 C14 P1 118.5(8) . . ?
C19 C14 P1 122.9(8) . . ?
C14 C15 C16 121.2(11) . . ?
C17 C16 C15 118.2(12) . . ?
C18 C17 C16 121.7(13) . . ?
C17 C18 C19 119.9(13) . . ?
C18 C19 C14 120.4(11) . . ?
C21 C20 C25 119.1(10) . . ?
C21 C20 N1 124.3(10) . . ?
C25 C20 N1 116.6(10) . . ?
C20 C21 C22 118.7(10) . . ?
C23 C22 C21 120.4(12) . . ?
C24 C23 C22 121.0(13) . . ?
C25 C24 C23 119.5(12) . . ?
C24 C25 C20 121.3(11) . . ?
C27 C26 Ni1 108.9(6) . . ?
C28 C27 C32 114.2(12) . . ?
C28 C27 C26 123.9(13) . . ?
C32 C27 C26 121.9(13) . . ?
C27 C28 C29 125.0(15) . . ?
C28 C29 C30 115.9(19) . . ?
C31 C30 C29 122(2) . . ?
C30 C31 C32 119(2) . . ?
C31 C32 C27 123.6(15) . . ?
C06 C01 C02 120.0 . . ?
C03 C02 C01 120.1 . . ?
C04 C03 C02 119.9 . . ?
C03 C04 C05 120.0 . . ?
C06 C05 C04 120.0 . . ?
C01 C06 C05 119.9 . . ?
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
Ni1 C26 1.981(8) . ?
Ni1 N1 1.981(7) . ?
Ni1 P2 2.179(3) . ?
Ni1 P1 2.185(3) . ?
P1 C3 1.816(9) . ?
P1 C14 1.823(9) . ?
P1 C8 1.825(9) . ?
P2 C35 1.780(8) . ?
P2 C34 1.820(9) . ?
P2 C33 1.826(9) . ?
O1 C1 1.224(9) . ?
N1 C1 1.355(10) . ?
N1 C20 1.439(10) . ?
C1 C2 1.515(12) . ?
C2 C7 1.362(11) . ?
C2 C3 1.403(11) . ?
C3 C4 1.378(11) . ?
C4 C5 1.398(12) . ?
C5 C6 1.351(12) . ?
C6 C7 1.367(12) . ?
C8 C13 1.369(11) . ?
C8 C9 1.375(11) . ?
C9 C10 1.362(13) . ?
C10 C11 1.409(14) . ?
C11 C12 1.365(14) . ?
C12 C13 1.393(13) . ?
C14 C15 1.363(12) . ?
C14 C19 1.387(12) . ?
C15 C16 1.393(13) . ?
C16 C17 1.366(16) . ?
C17 C18 1.346(16) . ?
C18 C19 1.372(14) . ?
C20 C21 1.381(12) . ?
C20 C25 1.394(12) . ?
C21 C22 1.391(14) . ?
C22 C23 1.370(15) . ?
C23 C24 1.356(15) . ?
C24 C25 1.355(13) . ?
C26 C27 1.477(14) . ?
C27 C28 1.364(14) . ?
C27 C32 1.422(15) . ?
C28 C29 1.389(16) . ?
C29 C30 1.43(2) . ?
C30 C31 1.32(2) . ?
C31 C32 1.364(17) . ?
C01 C06 1.3815 . ?
C01 C02 1.3831 . ?
C02 C03 1.3822 . ?
C03 C04 1.3817 . ?
C04 C05 1.3830 . ?
C05 C06 1.3825 . ?
