#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/48/4074833.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_4074833
loop_
_publ_author_name
'Zhang, Lei'
'Brookhart, Maurice'
'White, Peter S.'
_publ_section_title
;
 Synthesis, Characterization, and Ethylene Polymerization Activities of
 Neutral Nickel(II) Complexes Derived from Anilino-Substituted Enone
 Ligands Bearing Trifluoromethyl and Trifluoroacetyl Substituents
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1868
_journal_paper_doi               10.1021/om050931p
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C43 H40 F6 N1 Ni1 O2 P1'
_chemical_formula_sum            'C43 H40 F6 N Ni O2 P'
_chemical_formula_weight         806.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-11-15
_audit_creation_method           CRYSTALS_ver_12.50
_cell_angle_alpha                90
_cell_angle_beta                 93.375(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7411(7)
_cell_length_b                   15.0842(8)
_cell_length_c                   18.7681(13)
_cell_measurement_reflns_used    996
_cell_measurement_temperature    173
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     3883.4(4)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22578
_diffrn_reflns_theta_full        28.003
_diffrn_reflns_theta_max         28.003
_diffrn_reflns_theta_min         1.733
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1337
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         4530
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.000579
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.73 -0.857 1.47 -0.427 0.823E-01 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0639
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0487
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                4530
_reflns_number_total             9345
_reflns_threshold_expression     I>2.50u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.248
_oxford_structure_analysis_title 'c04241 in P2(1)/n'
_cod_data_source_file            om050931psi20051028_041253.cif
_cod_data_source_block           c04241
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        'C43 H40 F6 N1 Ni1 O2 P1'
_cod_database_code               4074833
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
Ni1 Ni 0.1782 0.2226 0.8524 0.0157 1.0000 Uani .
O2 O 0.2753 0.2021 0.7857 0.0255 1.0000 Uani .
C3 C 0.3652 0.2196 0.7970 0.0208 1.0000 Uani .
C4 C 0.4159 0.2265 0.8630 0.0177 1.0000 Uani .
C5 C 0.3693 0.1999 0.9275 0.0181 1.0000 Uani .
N6 N 0.2747 0.2042 0.9316 0.0174 1.0000 Uani .
C7 C 0.4167 0.2208 0.7264 0.0313 1.0000 Uani .
F8 F 0.3846 0.2868 0.6846 0.0526 1.0000 Uani .
F9 F 0.3980 0.1460 0.6907 0.0486 1.0000 Uani .
F10 F 0.5138 0.2281 0.7355 0.0407 1.0000 Uani .
C11 C 0.5190 0.2556 0.8703 0.0230 1.0000 Uani .
O12 O 0.5863 0.2159 0.8993 0.0396 1.0000 Uani .
C13 C 0.5404 0.3522 0.8484 0.0463 1.0000 Uani .
F14 F 0.4812 0.3851 0.7971 0.0522 1.0000 Uani .
F15 F 0.6306 0.3609 0.8278 0.1006 1.0000 Uani .
F16 F 0.5309 0.4032 0.9055 0.0842 1.0000 Uani .
C17 C 0.4348 0.1634 0.9887 0.0290 1.0000 Uani .
C18 C 0.2358 0.1763 0.9988 0.0175 1.0000 Uani .
C19 C 0.2096 0.0875 1.0079 0.0234 1.0000 Uani .
C20 C 0.1675 0.0644 1.0710 0.0313 1.0000 Uani .
C21 C 0.1548 0.1271 1.1232 0.0338 1.0000 Uani .
C22 C 0.1824 0.2142 1.1137 0.0314 1.0000 Uani .
C23 C 0.2236 0.2415 1.0510 0.0214 1.0000 Uani .
C24 C 0.2238 0.0168 0.9513 0.0303 1.0000 Uani .
C25 C 0.2797 -0.0639 0.9820 0.0496 1.0000 Uani .
C26 C 0.1262 -0.0114 0.9148 0.0520 1.0000 Uani .
C27 C 0.2496 0.3384 1.0394 0.0247 1.0000 Uani .
C28 C 0.3567 0.3589 1.0613 0.0390 1.0000 Uani .
C29 C 0.1835 0.4023 1.0772 0.0357 1.0000 Uani .
C30 C 0.0787 0.2692 0.9077 0.0195 1.0000 Uani .
C31 C 0.0612 0.3609 0.9014 0.0259 1.0000 Uani .
C32 C -0.0102 0.4023 0.9392 0.0378 1.0000 Uani .
C33 C -0.0663 0.3537 0.9845 0.0419 1.0000 Uani .
C34 C -0.0502 0.2638 0.9914 0.0363 1.0000 Uani .
C35 C 0.0208 0.2219 0.9535 0.0286 1.0000 Uani .
P36 P 0.0689 0.2180 0.7629 0.0170 1.0000 Uani .
C37 C -0.0517 0.1724 0.7763 0.0196 1.0000 Uani .
C38 C -0.1167 0.2220 0.8148 0.0270 1.0000 Uani .
C39 C -0.2097 0.1903 0.8246 0.0354 1.0000 Uani .
C40 C -0.2398 0.1095 0.7963 0.0365 1.0000 Uani .
C41 C -0.1756 0.0596 0.7587 0.0322 1.0000 Uani .
C42 C -0.0815 0.0900 0.7486 0.0253 1.0000 Uani .
C43 C 0.0424 0.3267 0.7239 0.0194 1.0000 Uani .
C44 C -0.0484 0.3492 0.6926 0.0236 1.0000 Uani .
C45 C -0.0645 0.4338 0.6639 0.0310 1.0000 Uani .
C46 C 0.0101 0.4954 0.6660 0.0342 1.0000 Uani .
C47 C 0.1013 0.4728 0.6960 0.0351 1.0000 Uani .
C48 C 0.1182 0.3895 0.7240 0.0253 1.0000 Uani .
C49 C 0.1150 0.1540 0.6888 0.0208 1.0000 Uani .
C50 C 0.1223 0.1897 0.6214 0.0309 1.0000 Uani .
C51 C 0.1622 0.1404 0.5676 0.0439 1.0000 Uani .
C52 C 0.1946 0.0550 0.5814 0.0432 1.0000 Uani .
C53 C 0.1874 0.0188 0.6485 0.0382 1.0000 Uani .
C54 C 0.1490 0.0682 0.7024 0.0286 1.0000 Uani .
H61 H 0.1013 0.3968 0.8692 0.0325 1.0000 Uiso R
H71 H -0.0216 0.4675 0.9333 0.0474 1.0000 Uiso R
H81 H -0.1169 0.3836 1.0121 0.0525 1.0000 Uiso R
H91 H -0.0906 0.2283 1.0236 0.0463 1.0000 Uiso R
H101 H 0.0313 0.1567 0.9595 0.0364 1.0000 Uiso R
H191 H 0.2403 0.3507 0.9870 0.0308 1.0000 Uiso R
H201 H 0.3711 0.4228 1.0524 0.0491 1.0000 Uiso R
H202 H 0.3683 0.3457 1.1133 0.0491 1.0000 Uiso R
H203 H 0.4002 0.3210 1.0332 0.0491 1.0000 Uiso R
H211 H 0.2024 0.4651 1.0680 0.0479 1.0000 Uiso R
H212 H 0.1902 0.3902 1.1296 0.0479 1.0000 Uiso R
H213 H 0.1143 0.3926 1.0593 0.0479 1.0000 Uiso R
H221 H 0.1733 0.2587 1.1522 0.0410 1.0000 Uiso R
H231 H 0.1239 0.1092 1.1679 0.0434 1.0000 Uiso R
H241 H 0.1478 0.0015 1.0788 0.0413 1.0000 Uiso R
H261 H 0.2638 0.0436 0.9141 0.0388 1.0000 Uiso R
H271 H 0.1377 -0.0571 0.8776 0.0666 1.0000 Uiso R
H272 H 0.0846 -0.0372 0.9515 0.0666 1.0000 Uiso R
H273 H 0.0924 0.0410 0.8920 0.0666 1.0000 Uiso R
H281 H 0.2883 -0.1083 0.9433 0.0602 1.0000 Uiso R
H282 H 0.2412 -0.0911 1.0200 0.0602 1.0000 Uiso R
H283 H 0.3451 -0.0453 1.0031 0.0602 1.0000 Uiso R
H291 H 0.3946 0.1477 1.0296 0.0367 1.0000 Uiso R
H292 H 0.4840 0.2093 1.0044 0.0367 1.0000 Uiso R
H293 H 0.4691 0.1093 0.9723 0.0367 1.0000 Uiso R
H411 H 0.1456 0.0423 0.7512 0.0368 1.0000 Uiso R
H421 H 0.2098 -0.0433 0.6584 0.0498 1.0000 Uiso R
H431 H 0.2231 0.0195 0.5428 0.0542 1.0000 Uiso R
H441 H 0.1675 0.1668 0.5191 0.0521 1.0000 Uiso R
H451 H 0.0989 0.2515 0.6114 0.0384 1.0000 Uiso R
H471 H -0.0352 0.0531 0.7220 0.0314 1.0000 Uiso R
H481 H -0.1970 0.0013 0.7377 0.0438 1.0000 Uiso R
H491 H -0.3070 0.0870 0.8034 0.0480 1.0000 Uiso R
H501 H -0.2552 0.2266 0.8524 0.0438 1.0000 Uiso R
H511 H -0.0953 0.2806 0.8352 0.0355 1.0000 Uiso R
H531 H -0.1026 0.3049 0.6918 0.0311 1.0000 Uiso R
H541 H -0.1301 0.4497 0.6416 0.0394 1.0000 Uiso R
H551 H -0.0018 0.5560 0.6457 0.0449 1.0000 Uiso R
H561 H 0.1552 0.5174 0.6973 0.0417 1.0000 Uiso R
H571 H 0.1842 0.3736 0.7454 0.0323 1.0000 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ni 0.3393 1.1124 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800 66.3421
1.0341 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
