#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/73/4077323.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_4077323
loop_
_publ_author_name
'Hicks, Frederick A.'
'Brookhart, Maurice'
_publ_section_title
;
 A Highly Active Anilinotropone-Based Neutral Nickel(II) Catalyst for
 Ethylene Polymerization
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3217
_journal_paper_doi               10.1021/om010211s
_journal_volume                  20
_journal_year                    2001
_chemical_formula_moiety         'Ni P C43 H42 N O '
_chemical_formula_sum            'C43 H42 N Ni O P'
_chemical_formula_weight         678.49
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 100.509(1)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.4191(5)
_cell_length_b                   15.3128(7)
_cell_length_c                   20.2682(10)
_cell_measurement_reflns_used    5769
_cell_measurement_temperature    193
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.00
_cell_volume                     3484.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINTNRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      193
_diffrn_measurement_device       'Bruker SMART'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            33888
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    0.64
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_F_000             1434.49
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.52
_refine_ls_extinction_coef       1.926(283)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   2.52
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         4550
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_obs          0.066
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(σ²(F)+0.0003F²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.089
_refine_ls_wR_factor_obs         0.086
_reflns_number_observed          4554
_reflns_number_total             6138
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            om010211s.cif
_cod_data_source_block           c99113
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0003F^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(\s^2^(F)+0.0003F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Ni P C43 H42 N O '
_cod_database_code               4077323
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,1/2+y,1/2-z
x,1/2-y,1/2+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_type_symbol
Ni1 0.47266(6) 0.66644(5) 0.14725(4) 0.0199(4) Uij Ni
P1 0.65853(13) 0.66096(11) 0.13488(8) 0.0217(9) Uij P
O1 0.4501(4) 0.54310(25) 0.14747(22) 0.026(3) Uij O
N2 0.3218(4) 0.6666(3) 0.17642(24) 0.019(3) Uij N
C11 0.3480(5) 0.5175(4) 0.1596(3) 0.024(3) Uij C
C12 0.3186(6) 0.4294(4) 0.1516(4) 0.032(4) Uij C
C13 0.2197(6) 0.3821(4) 0.1658(4) 0.040(5) Uij C
C14 0.1274(6) 0.4111(4) 0.1937(4) 0.040(4) Uij C
C15 0.1048(6) 0.4977(5) 0.2109(4) 0.035(4) Uij C
C16 0.1679(5) 0.5726(4) 0.2043(3) 0.026(4) Uij C
C17 0.2731(5) 0.5872(4) 0.1802(3) 0.021(3) Uij C
C21 0.2684(5) 0.7398(4) 0.2040(3) 0.022(4) Uij C
C22 0.1953(5) 0.7986(4) 0.1607(3) 0.024(4) Uij C
C23 0.1510(5) 0.8712(4) 0.1885(3) 0.027(4) Uij C
C24 0.1788(5) 0.8872(4) 0.2565(4) 0.031(4) Uij C
C25 0.2465(6) 0.8283(4) 0.2979(3) 0.031(4) Uij C
C26 0.2915(5) 0.7532(4) 0.2730(3) 0.022(4) Uij C
C27 0.1621(5) 0.7809(4) 0.0854(3) 0.028(4) Uij C
C271 0.0502(6) 0.7228(5) 0.0705(3) 0.033(4) Uij C
C272 0.1423(6) 0.8627(4) 0.0431(4) 0.035(4) Uij C
C28 0.3617(6) 0.6904(4) 0.3226(3) 0.028(4) Uij C
C281 0.4771(6) 0.7295(5) 0.3618(4) 0.036(4) Uij C
C282 0.2871(6) 0.6545(5) 0.3720(4) 0.044(4) Uij C
C31 0.4787(5) 0.7900(4) 0.1354(3) 0.021(3) Uij C
C32 0.4992(5) 0.8488(4) 0.1887(3) 0.028(4) Uij C
C33 0.4957(5) 0.9393(4) 0.1761(4) 0.032(4) Uij C
C34 0.4729(6) 0.9690(4) 0.1126(4) 0.033(4) Uij C
C35 0.4515(6) 0.9126(4) 0.0588(4) 0.033(4) Uij C
C36 0.4575(5) 0.8234(4) 0.0711(3) 0.026(4) Uij C
C41 0.7557(5) 0.6550(4) 0.2174(3) 0.021(3) Uij C
C42 0.8712(6) 0.6904(4) 0.2327(3) 0.027(4) Uij C
C43 0.9410(6) 0.6769(4) 0.2949(4) 0.033(4) Uij C
C44 0.8988(6) 0.6285(5) 0.3433(3) 0.036(4) Uij C
C45 0.7853(6) 0.5938(4) 0.3288(3) 0.034(4) Uij C
C46 0.7144(6) 0.6070(4) 0.2667(3) 0.028(3) Uij C
C51 0.7177(5) 0.7502(4) 0.0913(3) 0.022(3) Uij C
C52 0.7479(5) 0.8299(4) 0.1231(3) 0.030(4) Uij C
C53 0.7823(5) 0.9003(4) 0.0865(4) 0.034(4) Uij C
C54 0.7863(6) 0.8915(5) 0.0199(4) 0.046(5) Uij C
C55 0.7554(6) 0.8129(5) -0.0128(4) 0.038(4) Uij C
C56 0.7208(5) 0.7427(4) 0.0234(3) 0.029(4) Uij C
C61 0.7100(5) 0.5652(4) 0.0933(3) 0.021(3) Uij C
C62 0.6296(6) 0.5053(4) 0.0593(3) 0.030(4) Uij C
C63 0.6685(6) 0.4357(4) 0.0249(3) 0.036(4) Uij C
C64 0.7890(7) 0.4252(5) 0.0250(4) 0.044(5) Uij C
C65 0.8689(6) 0.4831(5) 0.0599(4) 0.041(4) Uij C
C66 0.8299(6) 0.5519(4) 0.0935(4) 0.035(4) Uij C
H4 0.530 0.825 0.232 0.0390 Uiso H
H12 0.371 0.390 0.134 0.0431 Uiso H
H13 0.219 0.321 0.155 0.0506 Uiso H
H14 0.076 0.367 0.206 0.0504 Uiso H
H15 0.038 0.506 0.233 0.0457 Uiso H
H16 0.130 0.623 0.219 0.0360 Uiso H
H23 0.107 0.911 0.157 0.0369 Uiso H
H24 0.153 0.940 0.275 0.0418 Uiso H
H25 0.256 0.830 0.346 0.0413 Uiso H
H271a 0.065 0.670 0.096 0.0433 Uiso H
H271b 0.028 0.717 0.023 0.0433 Uiso H
H271c -0.012 0.751 0.088 0.0433 Uiso H
H272a 0.132 0.851 -0.004 0.0444 Uiso H
H272b 0.080 0.903 0.048 0.0444 Uiso H
H272c 0.199 0.908 0.057 0.0444 Uiso H
H28 0.390 0.645 0.297 0.0380 Uiso H
H281a 0.457 0.773 0.392 0.0450 Uiso H
H281b 0.524 0.738 0.327 0.0450 Uiso H
H281c 0.510 0.697 0.401 0.0450 Uiso H
H282a 0.215 0.629 0.348 0.0552 Uiso H
H282b 0.326 0.606 0.397 0.0552 Uiso H
H282c 0.273 0.691 0.408 0.0552 Uiso H
H32 0.230 0.753 0.073 0.0384 Uiso H
H33 0.511 0.979 0.214 0.0417 Uiso H
H34 0.467 1.030 0.100 0.0429 Uiso H
H35 0.437 0.935 0.014 0.0423 Uiso H
H36 0.436 0.789 0.031 0.0351 Uiso H
H42 0.900 0.727 0.201 0.0373 Uiso H
H43 1.012 0.711 0.307 0.0428 Uiso H
H44 0.944 0.619 0.388 0.0452 Uiso H
H45 0.759 0.556 0.361 0.0446 Uiso H
H46 0.632 0.591 0.263 0.0383 Uiso H
H52 0.750 0.834 0.171 0.0398 Uiso H
H53 0.811 0.953 0.109 0.0436 Uiso H
H54 0.801 0.935 -0.012 0.0560 Uiso H
H55 0.764 0.809 -0.059 0.0477 Uiso H
H56 0.713 0.690 -0.003 0.0392 Uiso H
H62 0.545 0.506 0.058 0.0402 Uiso H
H63 0.615 0.391 0.005 0.0450 Uiso H
H64 0.804 0.368 0.008 0.0540 Uiso H
H65 0.952 0.471 0.061 0.0520 Uiso H
H66 0.885 0.593 0.118 0.0450 Uiso H
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni 0.339 1.112 'International Tables Vol. IV Table 2.2B'
P 0.102 0.094 'International Tables Vol. IV Table 2.2B'
C 0.003 0.002 'International Tables Vol. IV Table 2.2B'
H 0.000 0.000 'International Tables Vol. IV Table 2.2B'
N 0.006 0.003 'International Tables Vol. IV Table 2.2B'
O 0.011 0.006 'International Tables Vol. IV Table 2.2B'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
P(1) Ni(1) O(1) 95.54(13)
P(1) Ni(1) N(2) 168.67(15)
P(1) Ni(1) C(31) 88.03(17)
O(1) Ni(1) N(2) 82.61(18)
O(1) Ni(1) C(31) 171.76(23)
N(2) Ni(1) C(31) 95.32(22)
Ni(1) P(1) C(41) 109.67(20)
Ni(1) P(1) C(51) 118.75(19)
Ni(1) P(1) C(61) 118.80(20)
C(41) P(1) C(51) 105.3(3)
C(41) P(1) C(61) 100.8(3)
C(51) P(1) C(61) 101.4(3)
Ni(1) O(1) C(11) 115.3(4)
Ni(1) N(2) C(17) 114.8(4)
Ni(1) N(2) C(21) 126.0(4)
C(17) N(2) C(21) 118.4(5)
O(1) C(11) C(12) 118.5(5)
O(1) C(11) C(17) 115.1(5)
C(12) C(11) C(17) 126.4(6)
C(11) C(12) C(13) 131.1(6)
C(12) C(13) C(14) 128.8(6)
C(13) C(14) C(15) 127.1(6)
C(14) C(15) C(16) 129.7(6)
C(15) C(16) C(17) 131.9(6)
N(2) C(17) C(11) 111.8(5)
N(2) C(17) C(16) 123.8(5)
C(11) C(17) C(16) 124.4(5)
N(2) C(21) C(22) 120.0(5)
N(2) C(21) C(26) 119.3(5)
C(22) C(21) C(26) 120.7(5)
C(21) C(22) C(23) 118.5(6)
C(21) C(22) C(27) 121.0(5)
C(23) C(22) C(27) 120.5(6)
C(22) C(23) C(24) 121.0(6)
C(23) C(24) C(25) 119.8(6)
C(24) C(25) C(26) 121.8(6)
C(21) C(26) C(25) 118.1(6)
C(21) C(26) C(28) 123.8(5)
C(25) C(26) C(28) 118.1(6)
C(22) C(27) C(271) 110.1(5)
C(22) C(27) C(272) 113.7(5)
C(271) C(27) C(272) 109.6(5)
C(26) C(28) C(281) 113.5(5)
C(26) C(28) C(282) 111.9(5)
C(281) C(28) C(282) 109.3(6)
Ni(1) C(31) C(32) 123.1(5)
Ni(1) C(31) C(36) 118.8(5)
C(32) C(31) C(36) 118.0(6)
C(31) C(32) C(33) 119.9(6)
C(32) C(33) C(34) 120.0(6)
C(33) C(34) C(35) 121.4(6)
C(34) C(35) C(36) 118.7(6)
C(31) C(36) C(35) 121.9(6)
P(1) C(41) C(42) 124.7(5)
P(1) C(41) C(46) 117.0(4)
C(42) C(41) C(46) 118.2(6)
C(41) C(42) C(43) 120.4(6)
C(42) C(43) C(44) 120.7(6)
C(43) C(44) C(45) 119.3(6)
C(44) C(45) C(46) 120.6(6)
C(41) C(46) C(45) 120.9(6)
P(1) C(51) C(52) 120.9(5)
P(1) C(51) C(56) 119.8(5)
C(52) C(51) C(56) 118.9(6)
C(51) C(52) C(53) 119.7(6)
C(52) C(53) C(54) 120.6(6)
C(53) C(54) C(55) 120.4(6)
C(54) C(55) C(56) 119.2(7)
C(51) C(56) C(55) 121.1(6)
P(1) C(61) C(62) 121.1(5)
P(1) C(61) C(66) 121.0(5)
C(62) C(61) C(66) 117.9(6)
C(61) C(62) C(63) 120.8(6)
C(62) C(63) C(64) 119.8(6)
C(63) C(64) C(65) 119.5(6)
C(64) C(65) C(66) 120.4(6)
C(61) C(66) C(65) 121.5(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ni(1) P(1) 2.1838(17)
Ni(1) O(1) 1.906(4)
Ni(1) N(2) 1.921(4)
Ni(1) C(31) 1.911(6)
P(1) C(41) 1.833(6)
P(1) C(51) 1.823(6)
P(1) C(61) 1.840(6)
O(1) C(11) 1.295(7)
N(2) C(17) 1.345(8)
N(2) C(21) 1.437(7)
C(11) C(12) 1.392(8)
C(11) C(17) 1.474(8)
C(12) C(13) 1.415(9)
C(13) C(14) 1.358(10)
C(14) C(15) 1.407(10)
C(15) C(16) 1.373(9)
C(16) C(17) 1.395(8)
C(21) C(22) 1.417(9)
C(21) C(26) 1.391(9)
C(22) C(23) 1.382(9)
C(22) C(27) 1.529(9)
C(23) C(24) 1.380(10)
C(24) C(25) 1.370(10)
C(25) C(26) 1.392(9)
C(26) C(28) 1.511(9)
C(27) C(271) 1.541(9)
C(27) C(272) 1.511(9)
C(28) C(281) 1.531(9)
C(28) C(282) 1.530(10)
C(31) C(32) 1.393(9)
C(31) C(36) 1.380(9)
C(32) C(33) 1.409(9)
C(33) C(34) 1.346(11)
C(34) C(35) 1.378(10)
C(35) C(36) 1.387(9)
C(41) C(42) 1.408(9)
C(41) C(46) 1.391(9)
C(42) C(43) 1.379(10)
C(43) C(44) 1.385(10)
C(44) C(45) 1.382(10)
C(45) C(46) 1.382(10)
C(51) C(52) 1.393(9)
C(51) C(56) 1.388(9)
C(52) C(53) 1.405(10)
C(53) C(54) 1.365(12)
C(54) C(55) 1.388(12)
C(55) C(56) 1.399(9)
C(61) C(62) 1.390(9)
C(61) C(66) 1.383(9)
C(62) C(63) 1.390(9)
C(63) C(64) 1.385(10)
C(64) C(65) 1.374(11)
C(65) C(66) 1.372(10)
