#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:45:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179763 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/59/7005918.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_7005918
loop_
_publ_author_name
'Jie, Suyun'
'Agostinho, Magno'
'Kermagoret, Anthony'
'Cazin, Catherine S. J.'
'Braunstein, Pierre'
_publ_section_title
;
 Mono- and dinuclear cobalt complexes with chelating or bridging
 bidentate P,N phosphino- and phosphinito-oxazoline ligands: synthesis,
 structures and catalytic ethylene oligomerisation.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4472
_journal_page_last               4482
_journal_paper_doi               10.1039/b706818b
_journal_year                    2007
_chemical_formula_moiety         'C18 H23 Cl3 Co N O2 P'
_chemical_formula_sum            'C18 H23 Cl3 Co N O2 P'
_chemical_formula_weight         481.62
_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'
_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                 111.8260(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2380(6)
_cell_length_b                   12.8960(6)
_cell_length_c                   13.1040(9)
_cell_measurement_reflns_used    4355
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2233.6(2)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'π 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  0.1023
_diffrn_reflns_av_sigmaI/netI    0.1857
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8922
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5086
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1905
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0574P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                2468
_reflns_number_total             5086
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706818b.txt
_cod_data_source_block           sj_1_openring
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7005918
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
Co Co 0.20155(5) 0.39623(4) 0.52874(5) 0.0356(2) Uani 1 1 d . . .
Cl1 Cl 0.06137(10) 0.33910(10) 0.55310(10) 0.0478(4) Uani 1 1 d . . .
Cl2 Cl 0.15927(10) 0.50596(9) 0.38593(11) 0.0529(4) Uani 1 1 d . . .
Cl3 Cl 0.30498(10) 0.46030(9) 0.69139(10) 0.0477(4) Uani 1 1 d . . .
P P 0.28745(11) 0.26447(9) 0.46930(11) 0.0391(4) Uani 1 1 d . . .
O1 O 0.0415(3) 0.2642(2) 0.2941(3) 0.0430(9) Uani 1 1 d . . .
O2 O 0.0918(3) 0.0991(3) 0.3275(3) 0.0482(10) Uani 1 1 d . . .
N N -0.0866(3) 0.4166(3) 0.3081(3) 0.0446(11) Uani 1 1 d . . .
C1 C 0.2113(4) 0.2282(4) 0.3268(4) 0.0401(13) Uani 1 1 d . . .
H1A H 0.2025 0.2896 0.2787 0.048 Uiso 1 1 calc . . .
H1B H 0.2476 0.1744 0.3019 0.048 Uiso 1 1 calc . . .
C2 C 0.1106(4) 0.1882(4) 0.3162(4) 0.0405(13) Uani 1 1 d . . .
C3 C -0.0584(4) 0.2321(3) 0.2870(5) 0.0488(15) Uani 1 1 d . . .
H3A H -0.0577 0.2149 0.3609 0.059 Uiso 1 1 calc . . .
H3B H -0.0806 0.1701 0.2395 0.059 Uiso 1 1 calc . . .
C4 C -0.1291(4) 0.3224(3) 0.2382(5) 0.0516(16) Uani 1 1 d . . .
C5 C -0.1373(6) 0.3481(4) 0.1231(5) 0.094(3) Uani 1 1 d . . .
H5A H -0.0813 0.3937 0.1260 0.140 Uiso 1 1 calc . . .
H5B H -0.2018 0.3833 0.0841 0.140 Uiso 1 1 calc . . .
H5C H -0.1343 0.2841 0.0842 0.140 Uiso 1 1 calc . . .
C6 C -0.2309(5) 0.2955(4) 0.2480(7) 0.094(3) Uani 1 1 d . . .
H6A H -0.2644 0.2403 0.1958 0.140 Uiso 1 1 calc . . .
H6B H -0.2742 0.3572 0.2316 0.140 Uiso 1 1 calc . . .
H6C H -0.2188 0.2720 0.3230 0.140 Uiso 1 1 calc . . .
C7 C 0.3134(4) 0.1423(4) 0.5418(4) 0.0412(13) Uani 1 1 d . . .
C8 C 0.2478(4) 0.1068(4) 0.5900(4) 0.0509(15) Uani 1 1 d . . .
H8 H 0.1913 0.1481 0.5862 0.061 Uiso 1 1 calc . . .
C9 C 0.2631(5) 0.0119(4) 0.6439(5) 0.0616(17) Uani 1 1 d . . .
H9 H 0.2171 -0.0116 0.6760 0.074 Uiso 1 1 calc . . .
C10 C 0.3448(6) -0.0475(4) 0.6505(5) 0.0683(19) Uani 1 1 d . . .
H10 H 0.3547 -0.1131 0.6859 0.082 Uiso 1 1 calc . . .
C11 C 0.4125(6) -0.0125(5) 0.6061(6) 0.084(2) Uani 1 1 d . . .
H11 H 0.4698 -0.0534 0.6118 0.101 Uiso 1 1 calc . . .
C12 C 0.3969(5) 0.0829(4) 0.5528(6) 0.0731(19) Uani 1 1 d . . .
H12 H 0.4446 0.1074 0.5236 0.088 Uiso 1 1 calc . . .
C13 C 0.4066(4) 0.3047(3) 0.4616(4) 0.0403(13) Uani 1 1 d . . .
C14 C 0.4761(4) 0.3550(4) 0.5518(4) 0.0493(14) Uani 1 1 d . . .
H14 H 0.4599 0.3681 0.6146 0.059 Uiso 1 1 calc . . .
C15 C 0.5683(4) 0.3860(4) 0.5511(5) 0.0533(15) Uani 1 1 d . . .
H15 H 0.6153 0.4200 0.6136 0.064 Uiso 1 1 calc . . .
C16 C 0.5932(4) 0.3683(4) 0.4606(5) 0.0540(16) Uani 1 1 d . . .
H16 H 0.6572 0.3894 0.4609 0.065 Uiso 1 1 calc . . .
C17 C 0.5254(5) 0.3200(4) 0.3703(5) 0.0621(17) Uani 1 1 d . . .
H17 H 0.5422 0.3081 0.3076 0.074 Uiso 1 1 calc . . .
C18 C 0.4318(5) 0.2884(4) 0.3701(5) 0.0554(16) Uani 1 1 d . . .
H18 H 0.3849 0.2554 0.3069 0.066 Uiso 1 1 calc . . .
H1 H -0.0728 0.4182 0.3648 0.050 Uiso 1 1 d . . .
H2 H -0.1261 0.4720 0.3008 0.050 Uiso 1 1 d . . .
H3 H -0.0236 0.4516 0.3014 0.050 Uiso 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
Cl2 Co Cl3 115.91(5) . . ?
Cl2 Co Cl1 110.28(6) . . ?
Cl3 Co Cl1 106.71(6) . . ?
Cl2 Co P 100.83(5) . . ?
Cl3 Co P 109.65(5) . . ?
Cl1 Co P 113.63(5) . . ?
C7 P C13 105.5(2) . . ?
C7 P C1 103.9(2) . . ?
C13 P C1 103.1(2) . . ?
C7 P Co 118.62(19) . . ?
C13 P Co 114.71(16) . . ?
C1 P Co 109.41(16) . . ?
C2 O1 C3 115.3(4) . . ?
C4 N H1 124.3 . . ?
C4 N H2 119.1 . . ?
H1 N H2 90.4 . . ?
C4 N H3 117.7 . . ?
H1 N H3 99.7 . . ?
H2 N H3 100.0 . . ?
C2 C1 P 111.6(3) . . ?
C2 C1 H1A 109.3 . . ?
P C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
P C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
O2 C2 O1 123.1(5) . . ?
O2 C2 C1 125.0(5) . . ?
O1 C2 C1 111.8(4) . . ?
O1 C3 C4 106.8(4) . . ?
O1 C3 H3A 110.4 . . ?
C4 C3 H3A 110.4 . . ?
O1 C3 H3B 110.4 . . ?
C4 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
C5 C4 N 107.2(4) . . ?
C5 C4 C3 112.6(5) . . ?
N C4 C3 108.0(4) . . ?
C5 C4 C6 114.1(5) . . ?
N C4 C6 107.9(5) . . ?
C3 C4 C6 106.9(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C12 C7 C8 118.1(5) . . ?
C12 C7 P 122.8(4) . . ?
C8 C7 P 119.1(4) . . ?
C7 C8 C9 121.1(5) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 119.7(6) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.2(5) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.7(6) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 121.1(6) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C18 118.3(5) . . ?
C14 C13 P 118.2(4) . . ?
C18 C13 P 123.5(4) . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.6(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.2(6) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.5(5) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
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
Co Cl2 2.2427(14) . ?
Co Cl3 2.2495(14) . ?
Co Cl1 2.2587(15) . ?
Co P 2.3870(15) . ?
P C7 1.806(5) . ?
P C13 1.813(5) . ?
P C1 1.837(5) . ?
O1 C2 1.343(6) . ?
O1 C3 1.450(6) . ?
O2 C2 1.201(5) . ?
N C4 1.507(6) . ?
N H1 0.6948 . ?
N H2 0.8920 . ?
N H3 1.0365 . ?
C1 C2 1.481(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 C4 1.516(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.506(9) . ?
C4 C6 1.542(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C12 1.376(8) . ?
C7 C8 1.386(7) . ?
C8 C9 1.389(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.368(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.388(7) . ?
C13 C18 1.390(7) . ?
C14 C15 1.376(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.367(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl2 Co P C7 -166.5(2) . . . . ?
Cl3 Co P C7 70.7(2) . . . . ?
Cl1 Co P C7 -48.6(2) . . . . ?
Cl2 Co P C13 67.65(19) . . . . ?
Cl3 Co P C13 -55.08(19) . . . . ?
Cl1 Co P C13 -174.39(18) . . . . ?
Cl2 Co P C1 -47.65(18) . . . . ?
Cl3 Co P C1 -170.39(18) . . . . ?
Cl1 Co P C1 70.31(18) . . . . ?
C7 P C1 C2 67.7(4) . . . . ?
C13 P C1 C2 177.6(3) . . . . ?
Co P C1 C2 -59.9(4) . . . . ?
C3 O1 C2 O2 1.3(7) . . . . ?
C3 O1 C2 C1 -177.6(4) . . . . ?
P C1 C2 O2 -88.6(5) . . . . ?
P C1 C2 O1 90.3(4) . . . . ?
C2 O1 C3 C4 -168.1(4) . . . . ?
O1 C3 C4 C5 63.1(5) . . . . ?
O1 C3 C4 N -55.0(6) . . . . ?
O1 C3 C4 C6 -170.9(4) . . . . ?
C13 P C7 C12 -18.5(6) . . . . ?
C1 P C7 C12 89.7(5) . . . . ?
Co P C7 C12 -148.6(5) . . . . ?
C13 P C7 C8 160.6(4) . . . . ?
C1 P C7 C8 -91.3(4) . . . . ?
Co P C7 C8 30.4(5) . . . . ?
C12 C7 C8 C9 -2.8(8) . . . . ?
P C7 C8 C9 178.1(4) . . . . ?
C7 C8 C9 C10 0.6(9) . . . . ?
C8 C9 C10 C11 1.4(10) . . . . ?
C9 C10 C11 C12 -1.0(11) . . . . ?
C8 C7 C12 C11 3.1(10) . . . . ?
P C7 C12 C11 -177.8(5) . . . . ?
C10 C11 C12 C7 -1.3(11) . . . . ?
C7 P C13 C14 -82.7(4) . . . . ?
C1 P C13 C14 168.6(4) . . . . ?
Co P C13 C14 49.7(4) . . . . ?
C7 P C13 C18 97.6(5) . . . . ?
C1 P C13 C18 -11.1(5) . . . . ?
Co P C13 C18 -130.0(4) . . . . ?
C18 C13 C14 C15 -1.2(8) . . . . ?
P C13 C14 C15 179.1(4) . . . . ?
C13 C14 C15 C16 0.4(8) . . . . ?
C14 C15 C16 C17 0.5(8) . . . . ?
C15 C16 C17 C18 -0.4(9) . . . . ?
C14 C13 C18 C17 1.3(8) . . . . ?
P C13 C18 C17 -179.1(4) . . . . ?
C16 C17 C18 C13 -0.5(9) . . . . ?
