#------------------------------------------------------------------------------
#$Date: 2016-11-01 10:45:47 +0200 (Tue, 01 Nov 2016) $
#$Revision: 187722 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/10/08/1100817.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_1100817
loop_
_publ_author_name
'Li, Xiao-Fang'
'Li, Yang-Guo'
'Li, Yue-Sheng'
'Chen, Yan-Xiang'
'Hu, Ning-Hai'
_publ_section_title
;
 Copolymerization of Ethylene with Methyl Methacrylate with Neutral
 Nickel(II) Complexes Bearing β-Ketoiminato Chelate Ligands
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2502
_journal_page_last               2510
_journal_paper_doi               10.1021/om049080w
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C46 H46 N Ni O P'
_chemical_formula_weight         718.52
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 114.18(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.782(3)
_cell_length_b                   38.013(11)
_cell_length_c                   10.424(3)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.69
_cell_measurement_theta_min      4.98
_cell_volume                     3897.5(19)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'ω scans'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.1180
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            9536
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.7205
_exptl_absorpt_correction_T_min  0.5631
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         7656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                4019
_reflns_number_total             7656
_reflns_threshold_expression     >2sigma(I)
_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      P2(1)/c
_cod_database_code               1100817
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ni Ni 0.57075(4) 0.871396(10) 0.38721(4) 0.03179(11) Uani 1 1 d . . .
P P 0.76716(8) 0.86565(2) 0.56788(9) 0.0355(2) Uani 1 1 d . . .
O O 0.52279(19) 0.82689(5) 0.4354(2) 0.0458(6) Uani 1 1 d . . .
N N 0.3859(2) 0.88322(6) 0.2610(3) 0.0317(6) Uani 1 1 d . . .
C1 C 0.6577(3) 0.90515(8) 0.3166(3) 0.0348(8) Uani 1 1 d . . .
C2 C 0.6593(3) 0.94169(9) 0.3264(4) 0.0459(9) Uani 1 1 d . . .
H2 H 0.6121 0.9526 0.3727 0.046 Uiso 1 1 calc R . .
C3 C 0.7302(4) 0.96236(10) 0.2683(4) 0.0617(12) Uani 1 1 d . . .
H3 H 0.7303 0.9867 0.2770 0.062 Uiso 1 1 calc R . .
C4 C 0.7997(4) 0.94693(12) 0.1985(5) 0.0744(14) Uani 1 1 d . . .
H4 H 0.8468 0.9608 0.1601 0.074 Uiso 1 1 calc R . .
C5 C 0.7998(3) 0.91059(12) 0.1850(4) 0.0667(12) Uani 1 1 d . . .
H5 H 0.8462 0.9000 0.1372 0.067 Uiso 1 1 calc R . .
C6 C 0.7300(3) 0.89031(9) 0.2437(3) 0.0476(9) Uani 1 1 d . . .
H6 H 0.7307 0.8660 0.2347 0.048 Uiso 1 1 calc R . .
C7 C 0.8851(3) 0.83909(9) 0.5239(4) 0.0414(9) Uani 1 1 d . . .
C8 C 0.8320(4) 0.80865(9) 0.4487(4) 0.0637(12) Uani 1 1 d . . .
H8 H 0.7418 0.8027 0.4265 0.064 Uiso 1 1 calc R . .
C9 C 0.9115(5) 0.78674(11) 0.4057(5) 0.0852(15) Uani 1 1 d . . .
H9 H 0.8740 0.7668 0.3524 0.085 Uiso 1 1 calc R . .
C10 C 1.0465(5) 0.79509(12) 0.4433(5) 0.0883(16) Uani 1 1 d . . .
H10 H 1.1020 0.7801 0.4194 0.088 Uiso 1 1 calc R . .
C11 C 1.0977(4) 0.82531(13) 0.5153(5) 0.0820(15) Uani 1 1 d . . .
H11 H 1.1875 0.8314 0.5366 0.082 Uiso 1 1 calc R . .
C12 C 1.0186(3) 0.84706(10) 0.5573(4) 0.0596(11) Uani 1 1 d . . .
H12 H 1.0563 0.8673 0.6088 0.060 Uiso 1 1 calc R . .
C13 C 0.8620(3) 0.90515(8) 0.6577(4) 0.0383(8) Uani 1 1 d . . .
C14 C 0.9214(3) 0.92720(8) 0.5930(4) 0.0478(9) Uani 1 1 d . . .
H14 H 0.9179 0.9214 0.5049 0.048 Uiso 1 1 calc R . .
C15 C 0.9859(3) 0.95781(9) 0.6591(5) 0.0577(11) Uani 1 1 d . . .
H15 H 1.0247 0.9726 0.6146 0.058 Uiso 1 1 calc R . .
C16 C 0.9930(4) 0.96658(10) 0.7895(5) 0.0674(13) Uani 1 1 d . . .
H16 H 1.0365 0.9871 0.8335 0.067 Uiso 1 1 calc R . .
C17 C 0.9352(3) 0.94467(10) 0.8547(4) 0.0601(11) Uani 1 1 d . . .
H17 H 0.9409 0.9502 0.9439 0.060 Uiso 1 1 calc R . .
C18 C 0.8685(3) 0.91437(9) 0.7884(4) 0.0493(10) Uani 1 1 d . . .
H18 H 0.8276 0.9001 0.8323 0.049 Uiso 1 1 calc R . .
C19 C 0.7553(3) 0.84206(8) 0.7157(3) 0.0431(9) Uani 1 1 d . . .
C20 C 0.6424(4) 0.84596(10) 0.7436(4) 0.0601(11) Uani 1 1 d . . .
H20 H 0.5691 0.8590 0.6821 0.060 Uiso 1 1 calc R . .
C21 C 0.6350(5) 0.83090(13) 0.8618(5) 0.0923(16) Uani 1 1 d . . .
H21 H 0.5583 0.8340 0.8803 0.092 Uiso 1 1 calc R . .
C22 C 0.7437(7) 0.81135(12) 0.9509(5) 0.102(2) Uani 1 1 d . . .
H22 H 0.7401 0.8010 1.0301 0.102 Uiso 1 1 calc R . .
C23 C 0.8556(5) 0.80708(12) 0.9247(5) 0.0853(15) Uani 1 1 d . . .
H23 H 0.9284 0.7939 0.9862 0.085 Uiso 1 1 calc R . .
C24 C 0.8629(4) 0.82218(10) 0.8069(4) 0.0609(11) Uani 1 1 d . . .
H24 H 0.9399 0.8190 0.7892 0.061 Uiso 1 1 calc R . .
C25 C 0.3560(3) 0.91921(8) 0.2158(3) 0.0321(8) Uani 1 1 d . . .
C26 C 0.3303(3) 0.94292(9) 0.3042(4) 0.0387(8) Uani 1 1 d . . .
C27 C 0.3060(3) 0.97804(9) 0.2639(4) 0.0485(10) Uani 1 1 d . . .
H27 H 0.2882 0.9941 0.3215 0.049 Uiso 1 1 calc R . .
C28 C 0.3084(3) 0.98911(9) 0.1388(4) 0.0539(10) Uani 1 1 d . . .
H28 H 0.2924 1.0126 0.1124 0.054 Uiso 1 1 calc R . .
C29 C 0.3343(3) 0.96553(9) 0.0533(4) 0.0475(9) Uani 1 1 d . . .
H29 H 0.3361 0.9734 -0.0304 0.048 Uiso 1 1 calc R . .
C30 C 0.3582(3) 0.92987(8) 0.0885(3) 0.0353(8) Uani 1 1 d . . .
C31 C 0.3344(3) 0.93227(10) 0.4469(4) 0.0509(10) Uani 1 1 d . . .
H31 H 0.3361 0.9065 0.4511 0.051 Uiso 1 1 calc R . .
C32 C 0.2116(4) 0.94454(12) 0.4713(4) 0.1003(17) Uani 1 1 d . . .
H32A H 0.2168 0.9695 0.4862 0.100 Uiso 1 1 calc R . .
H32B H 0.2105 0.9329 0.5526 0.100 Uiso 1 1 calc R . .
H32C H 0.1300 0.9389 0.3905 0.100 Uiso 1 1 calc R . .
C33 C 0.4648(4) 0.94554(12) 0.5642(4) 0.0859(15) Uani 1 1 d . . .
H33A H 0.5415 0.9379 0.5473 0.086 Uiso 1 1 calc R . .
H33B H 0.4716 0.9364 0.6527 0.086 Uiso 1 1 calc R . .
H33C H 0.4634 0.9708 0.5667 0.086 Uiso 1 1 calc R . .
C34 C 0.3879(3) 0.90436(9) -0.0070(3) 0.0457(9) Uani 1 1 d . . .
H34 H 0.4464 0.8858 0.0529 0.046 Uiso 1 1 calc R . .
C35 C 0.2607(4) 0.88672(10) -0.1104(4) 0.0788(14) Uani 1 1 d . . .
H35A H 0.2219 0.8724 -0.0603 0.079 Uiso 1 1 calc R . .
H35B H 0.2832 0.8722 -0.1732 0.079 Uiso 1 1 calc R . .
H35C H 0.1962 0.9043 -0.1634 0.079 Uiso 1 1 calc R . .
C36 C 0.4655(4) 0.92162(11) -0.0842(4) 0.0838(14) Uani 1 1 d . . .
H36A H 0.4115 0.9402 -0.1429 0.084 Uiso 1 1 calc R . .
H36B H 0.4841 0.9044 -0.1413 0.084 Uiso 1 1 calc R . .
H36C H 0.5495 0.9311 -0.0170 0.084 Uiso 1 1 calc R . .
C37 C 0.2807(3) 0.86208(8) 0.2350(3) 0.0396(9) Uani 1 1 d . . .
C38 C 0.2912(3) 0.82697(8) 0.2801(4) 0.0436(9) Uani 1 1 d . . .
H38 H 0.2132 0.8132 0.2419 0.044 Uiso 1 1 calc R . .
C39 C 0.4070(3) 0.81102(8) 0.3759(4) 0.0372(8) Uani 1 1 d . . .
C40 C 0.1366(3) 0.87537(9) 0.1591(4) 0.0622(11) Uani 1 1 d . . .
H40A H 0.1031 0.8831 0.2267 0.062 Uiso 1 1 calc R . .
H40B H 0.0799 0.8568 0.1032 0.062 Uiso 1 1 calc R . .
H40C H 0.1353 0.8947 0.0993 0.062 Uiso 1 1 calc R . .
C41 C 0.4042(3) 0.77390(8) 0.4226(4) 0.0402(9) Uani 1 1 d . . .
C42 C 0.3124(4) 0.74915(9) 0.3388(4) 0.0599(11) Uani 1 1 d . . .
H42 H 0.2517 0.7552 0.2483 0.060 Uiso 1 1 calc R . .
C43 C 0.3102(4) 0.71551(10) 0.3882(5) 0.0732(14) Uani 1 1 d . . .
H43 H 0.2466 0.6994 0.3311 0.073 Uiso 1 1 calc R . .
C44 C 0.3990(5) 0.70560(11) 0.5180(5) 0.0791(15) Uani 1 1 d . . .
H44 H 0.3969 0.6828 0.5497 0.079 Uiso 1 1 calc R . .
C45 C 0.4922(4) 0.72944(10) 0.6024(5) 0.0759(13) Uani 1 1 d . . .
H45 H 0.5533 0.7228 0.6919 0.076 Uiso 1 1 calc R . .
C46 C 0.4960(4) 0.76331(9) 0.5551(4) 0.0632(11) Uani 1 1 d . . .
H46 H 0.5606 0.7791 0.6127 0.063 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'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
