#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:26:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179844 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/40/7014001.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_7014001
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            'C39 H45 N Ni O P2'
_chemical_formula_weight         664.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 108.448(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.6360(10)
_cell_length_b                   13.7920(10)
_cell_length_c                   21.9550(10)
_cell_measurement_temperature    293(2)
_cell_volume                     7076.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0778
_diffrn_reflns_av_sigmaI/netI    0.1188
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13742
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         8101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1625
_refine_ls_R_factor_gt           0.0715
_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)+(0.0899P)²+1.6690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1969
_reflns_number_gt                4134
_reflns_number_total             8101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b317033k.txt
_cod_data_source_block           8
_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_sg_symbol_H-M      C2/c
_cod_database_code               7014001
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.12573(3) 0.29313(4) 0.60774(2) 0.0452(2) Uani 1 1 d . . .
P1 P 0.14146(5) 0.14657(8) 0.57997(5) 0.0447(3) Uani 1 1 d . . .
P2 P 0.16906(6) 0.43393(9) 0.62653(6) 0.0525(3) Uani 1 1 d . . .
O1 O 0.23240(16) 0.1995(3) 0.78332(14) 0.0715(10) Uani 1 1 d . . .
N1 N 0.15519(18) 0.2409(3) 0.69571(15) 0.0515(10) Uani 1 1 d . . .
C7 C 0.1218(2) 0.0358(3) 0.6140(2) 0.0484(11) Uani 1 1 d . . .
C1 C 0.21934(19) 0.1459(3) 0.61749(19) 0.0453(10) Uani 1 1 d . . .
C2 C 0.2430(2) 0.1776(3) 0.6819(2) 0.0477(11) Uani 1 1 d . . .
C3 C 0.3019(2) 0.1682(4) 0.7111(2) 0.0567(13) Uani 1 1 d . . .
H3 H 0.3178 0.1885 0.7535 0.068 Uiso 1 1 calc R . .
C4 C 0.3373(2) 0.1302(4) 0.6802(3) 0.0679(15) Uani 1 1 d . . .
H4 H 0.3764 0.1252 0.7010 0.082 Uiso 1 1 calc R . .
C5 C 0.3139(2) 0.0995(4) 0.6179(3) 0.0705(15) Uani 1 1 d . . .
H5 H 0.3374 0.0735 0.5963 0.085 Uiso 1 1 calc R . .
C6 C 0.2560(2) 0.1069(4) 0.5871(2) 0.0578(13) Uani 1 1 d . . .
H6 H 0.2411 0.0853 0.5450 0.069 Uiso 1 1 calc R . .
C8 C 0.1620(2) -0.0353(4) 0.6405(2) 0.0596(13) Uani 1 1 d . . .
H8 H 0.1998 -0.0260 0.6424 0.072 Uiso 1 1 calc R . .
C9 C 0.1465(3) -0.1195(4) 0.6642(3) 0.0804(18) Uani 1 1 d . . .
H9 H 0.1736 -0.1675 0.6808 0.096 Uiso 1 1 calc R . .
C10 C 0.0924(3) -0.1325(5) 0.6634(3) 0.099(2) Uani 1 1 d . . .
H10 H 0.0828 -0.1891 0.6806 0.118 Uiso 1 1 calc R . .
C11 C 0.0511(3) -0.0646(5) 0.6379(3) 0.094(2) Uani 1 1 d . . .
H11 H 0.0138 -0.0746 0.6379 0.113 Uiso 1 1 calc R . .
C12 C 0.0658(3) 0.0207(4) 0.6116(3) 0.0728(15) Uani 1 1 d . . .
H12 H 0.0379 0.0666 0.5927 0.087 Uiso 1 1 calc R . .
C13 C 0.1319(2) 0.1110(3) 0.49685(19) 0.0478(11) Uani 1 1 d . . .
C14 C 0.1509(3) 0.1715(4) 0.4577(2) 0.0662(15) Uani 1 1 d . . .
H14 H 0.1681 0.2301 0.4740 0.079 Uiso 1 1 calc R . .
C15 C 0.1451(3) 0.1468(4) 0.3950(2) 0.0799(18) Uani 1 1 d . . .
H15 H 0.1588 0.1881 0.3698 0.096 Uiso 1 1 calc R . .
C16 C 0.1191(3) 0.0612(5) 0.3700(3) 0.0805(18) Uani 1 1 d . . .
H16 H 0.1151 0.0446 0.3278 0.097 Uiso 1 1 calc R . .
C17 C 0.0992(3) 0.0006(4) 0.4069(2) 0.0765(17) Uani 1 1 d . . .
H17 H 0.0812 -0.0571 0.3898 0.092 Uiso 1 1 calc R . .
C18 C 0.1059(2) 0.0255(4) 0.4712(2) 0.0600(13) Uani 1 1 d . . .
H18 H 0.0927 -0.0164 0.4966 0.072 Uiso 1 1 calc R . .
C19 C 0.0780(2) 0.3420(4) 0.5224(2) 0.0574(13) Uani 1 1 d . . .
H19A H 0.0865 0.4093 0.5163 0.086 Uiso 1 1 calc R . .
H19B H 0.0834 0.3034 0.4878 0.086 Uiso 1 1 calc R . .
C20 C 0.0194(2) 0.3310(4) 0.5261(2) 0.0576(13) Uani 1 1 d . . .
C21 C -0.0057(2) 0.4037(4) 0.5522(2) 0.0609(13) Uani 1 1 d . . .
H21 H 0.0145 0.4607 0.5664 0.073 Uiso 1 1 calc R . .
C22 C -0.0601(3) 0.3936(5) 0.5577(3) 0.0796(17) Uani 1 1 d . . .
H22 H -0.0753 0.4428 0.5764 0.096 Uiso 1 1 calc R . .
C23 C -0.0913(3) 0.3121(6) 0.5359(4) 0.100(2) Uani 1 1 d . . .
H23 H -0.1276 0.3048 0.5397 0.120 Uiso 1 1 calc R . .
C24 C -0.0681(4) 0.2409(6) 0.5080(4) 0.112(3) Uani 1 1 d . . .
H24 H -0.0897 0.1860 0.4915 0.134 Uiso 1 1 calc R . .
C25 C -0.0135(3) 0.2489(4) 0.5039(3) 0.0870(19) Uani 1 1 d . . .
H25 H 0.0014 0.1985 0.4859 0.104 Uiso 1 1 calc R . .
C26 C 0.1319(2) 0.5471(4) 0.6277(3) 0.0734(16) Uani 1 1 d . . .
H26A H 0.1146 0.5449 0.6613 0.110 Uiso 1 1 calc R . .
H26B H 0.1027 0.5563 0.5871 0.110 Uiso 1 1 calc R . .
H26C H 0.1586 0.5998 0.6355 0.110 Uiso 1 1 calc R . .
C27 C 0.2304(3) 0.4436(4) 0.6988(3) 0.0833(18) Uani 1 1 d . . .
H27A H 0.2454 0.5083 0.7024 0.125 Uiso 1 1 calc R . .
H27B H 0.2593 0.3984 0.6965 0.125 Uiso 1 1 calc R . .
H27C H 0.2188 0.4292 0.7356 0.125 Uiso 1 1 calc R . .
C28 C 0.2030(3) 0.4576(5) 0.5651(3) 0.095(2) Uani 1 1 d . . .
H28A H 0.1740 0.4667 0.5244 0.142 Uiso 1 1 calc R . .
H28B H 0.2267 0.4035 0.5626 0.142 Uiso 1 1 calc R . .
H28C H 0.2260 0.5150 0.5762 0.142 Uiso 1 1 calc R . .
C29 C 0.2082(2) 0.2090(3) 0.72455(19) 0.0512(12) Uani 1 1 d . . .
C30 C 0.1173(2) 0.2545(4) 0.7368(2) 0.0660(15) Uani 1 1 d . . .
C31 C 0.1368(3) 0.3394(5) 0.7831(3) 0.094(2) Uani 1 1 d . . .
H31A H 0.1757 0.3292 0.8095 0.141 Uiso 1 1 calc R . .
H31B H 0.1127 0.3439 0.8099 0.141 Uiso 1 1 calc R . .
H31C H 0.1342 0.3984 0.7592 0.141 Uiso 1 1 calc R . .
C32 C 0.1135(3) 0.1608(5) 0.7725(3) 0.0857(19) Uani 1 1 d . . .
H32A H 0.1007 0.1090 0.7421 0.129 Uiso 1 1 calc R . .
H32B H 0.0869 0.1694 0.7959 0.129 Uiso 1 1 calc R . .
H32C H 0.1506 0.1453 0.8018 0.129 Uiso 1 1 calc R . .
C33 C 0.0568(3) 0.2754(5) 0.6899(3) 0.089(2) Uani 1 1 d . . .
H33A H 0.0581 0.3312 0.6643 0.134 Uiso 1 1 calc R . .
H33B H 0.0310 0.2875 0.7139 0.134 Uiso 1 1 calc R . .
H33C H 0.0436 0.2204 0.6624 0.134 Uiso 1 1 calc R . .
C01 C 0.0040(3) 0.4523(7) 0.2814(4) 0.112(3) Uani 1 1 d . . .
H01 H 0.0065 0.5103 0.3038 0.134 Uiso 1 1 calc R . .
C02 C 0.0041(10) 0.2838(7) 0.2810(12) 0.250(19) Uani 1 1 d . . .
H02 H 0.0070 0.2256 0.3033 0.300 Uiso 1 1 calc R . .
C03 C 0.0082(4) 0.3674(11) 0.3116(6) 0.170(6) Uani 1 1 d . . .
H03 H 0.0142 0.3669 0.3556 0.203 Uiso 1 1 calc R . .
C04 C 0.2231(7) 0.8231(15) 0.4587(12) 0.070(5) Uiso 0.46(2) 1 d P . 1
H04 H 0.2053 0.8717 0.4301 0.083 Uiso 0.46(2) 1 calc PR . 1
C05 C 0.2506(6) 0.745(2) 0.4362(8) 0.060(5) Uiso 0.46(2) 1 d P . 1
H05 H 0.2506 0.7425 0.3938 0.072 Uiso 0.46(2) 1 calc PR . 1
C06 C 0.2778(7) 0.6715(13) 0.4812(11) 0.065(5) Uiso 0.46(2) 1 d P . 1
H06 H 0.2961 0.6200 0.4685 0.078 Uiso 0.46(2) 1 calc PR . 1
C04' C 0.2272(6) 0.8404(13) 0.4910(12) 0.084(5) Uiso 0.54(2) 1 d P . 2
H04' H 0.2124 0.9030 0.4851 0.101 Uiso 0.54(2) 1 calc PR . 2
C05' C 0.2367(7) 0.7927(14) 0.4420(7) 0.062(4) Uiso 0.54(2) 1 d P . 2
H05' H 0.2269 0.8210 0.4015 0.075 Uiso 0.54(2) 1 calc PR . 2
C06' C 0.2606(8) 0.7028(16) 0.4518(11) 0.081(5) Uiso 0.54(2) 1 d P . 2
H06' H 0.2686 0.6710 0.4183 0.097 Uiso 0.54(2) 1 calc PR . 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'
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'
P P 0.1023 0.0942 '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
N1 Ni1 C19 166.3(2) . . ?
N1 Ni1 P1 83.82(12) . . ?
C19 Ni1 P1 98.93(15) . . ?
N1 Ni1 P2 97.64(13) . . ?
C19 Ni1 P2 89.11(16) . . ?
P1 Ni1 P2 139.01(5) . . ?
C7 P1 C13 102.5(2) . . ?
C7 P1 C1 100.7(2) . . ?
C13 P1 C1 103.5(2) . . ?
C7 P1 Ni1 124.48(15) . . ?
C13 P1 Ni1 123.24(15) . . ?
C1 P1 Ni1 97.61(15) . . ?
C26 P2 C27 102.0(3) . . ?
C26 P2 C28 102.0(3) . . ?
C27 P2 C28 100.5(3) . . ?
C26 P2 Ni1 123.2(2) . . ?
C27 P2 Ni1 116.8(2) . . ?
C28 P2 Ni1 109.2(2) . . ?
C29 N1 C30 117.3(3) . . ?
C29 N1 Ni1 126.0(3) . . ?
C30 N1 Ni1 115.9(3) . . ?
C12 C7 C8 118.8(4) . . ?
C12 C7 P1 120.0(4) . . ?
C8 C7 P1 121.2(4) . . ?
C6 C1 C2 118.2(4) . . ?
C6 C1 P1 122.2(3) . . ?
C2 C1 P1 119.3(3) . . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 C29 116.7(4) . . ?
C1 C2 C29 124.6(4) . . ?
C4 C3 C2 122.7(5) . . ?
C3 C4 C5 118.7(5) . . ?
C4 C5 C6 120.7(5) . . ?
C5 C6 C1 121.5(5) . . ?
C9 C8 C7 120.8(5) . . ?
C10 C9 C8 120.2(6) . . ?
C9 C10 C11 121.5(6) . . ?
C10 C11 C12 119.1(6) . . ?
C7 C12 C11 119.6(5) . . ?
C18 C13 C14 118.0(4) . . ?
C18 C13 P1 122.3(4) . . ?
C14 C13 P1 119.8(4) . . ?
C13 C14 C15 121.6(5) . . ?
C16 C15 C14 119.8(5) . . ?
C17 C16 C15 120.2(5) . . ?
C16 C17 C18 119.8(5) . . ?
C13 C18 C17 120.7(5) . . ?
C20 C19 Ni1 102.1(3) . . ?
C25 C20 C21 116.5(6) . . ?
C25 C20 C19 122.4(5) . . ?
C21 C20 C19 121.1(5) . . ?
C22 C21 C20 121.9(5) . . ?
C23 C22 C21 120.3(7) . . ?
C22 C23 C24 118.7(7) . . ?
C23 C24 C25 121.5(7) . . ?
C24 C25 C20 121.0(7) . . ?
O1 C29 N1 127.0(4) . . ?
O1 C29 C2 115.5(4) . . ?
N1 C29 C2 117.4(4) . . ?
N1 C30 C31 111.9(5) . . ?
N1 C30 C32 110.7(4) . . ?
C31 C30 C32 111.3(4) . . ?
N1 C30 C33 106.0(4) . . ?
C31 C30 C33 109.6(5) . . ?
C32 C30 C33 107.2(5) . . ?
C01 C01 C03 118.5(8) 2 . ?
C02 C02 C03 119.3(10) 2 . ?
C02 C03 C01 122.2(14) . . ?
C06 C04 C05 122.8(12) 7_566 . ?
C06 C05 C04 117.5(11) . . ?
C04 C06 C05 119.8(12) 7_566 . ?
C06' C04' C05' 119.4(13) 7_566 . ?
C04' C05' C06' 119.8(12) . . ?
C04' C06' C05' 120.8(13) 7_566 . ?
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 N1 1.972(3) . ?
Ni1 C19 1.989(4) . ?
Ni1 P1 2.1812(13) . ?
Ni1 P2 2.1913(14) . ?
P1 C7 1.831(4) . ?
P1 C13 1.831(4) . ?
P1 C1 1.833(5) . ?
P2 C26 1.814(5) . ?
P2 C27 1.816(5) . ?
P2 C28 1.825(6) . ?
O1 C29 1.245(5) . ?
N1 C29 1.334(6) . ?
N1 C30 1.501(6) . ?
C7 C12 1.381(7) . ?
C7 C8 1.383(7) . ?
C1 C6 1.390(6) . ?
C1 C2 1.417(6) . ?
C2 C3 1.394(7) . ?
C2 C29 1.520(7) . ?
C3 C4 1.368(7) . ?
C4 C5 1.372(7) . ?
C5 C6 1.375(7) . ?
C8 C9 1.375(7) . ?
C9 C10 1.338(8) . ?
C10 C11 1.367(9) . ?
C11 C12 1.408(8) . ?
C13 C18 1.375(7) . ?
C13 C14 1.381(7) . ?
C14 C15 1.382(7) . ?
C15 C16 1.373(8) . ?
C16 C17 1.358(8) . ?
C17 C18 1.411(7) . ?
C19 C20 1.480(7) . ?
C20 C25 1.388(8) . ?
C20 C21 1.394(7) . ?
C21 C22 1.390(8) . ?
C22 C23 1.359(9) . ?
C23 C24 1.374(11) . ?
C24 C25 1.381(10) . ?
C30 C31 1.525(9) . ?
C30 C32 1.530(8) . ?
C30 C33 1.547(8) . ?
C01 C01 1.332(15) 2 ?
C01 C03 1.334(12) . ?
C02 C02 1.31(5) 2 ?
C02 C03 1.32(2) . ?
C04 C06 1.33(2) 7_566 ?
C04 C05 1.44(2) . ?
C05 C06 1.43(2) . ?
C06 C04 1.33(2) 7_566 ?
C04' C06' 1.34(2) 7_566 ?
C04' C05' 1.34(2) . ?
C05' C06' 1.36(2) . ?
C06' C04' 1.34(2) 7_566 ?
