#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:45:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179763 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/59/7005915.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_7005915
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 H20 Cl2 Co N O P'
_chemical_formula_sum            'C18 H20 Cl2 Co N O P'
_chemical_formula_weight         427.15
_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                 120.5011(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0690(2)
_cell_length_b                   28.7830(6)
_cell_length_c                   10.8560(2)
_cell_measurement_reflns_used    4277
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.131
_cell_measurement_theta_min      0.998
_cell_volume                     1903.18(8)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0868
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8851
_diffrn_reflns_theta_full        29.11
_diffrn_reflns_theta_max         29.11
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         5105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0446
_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)+(0.0490P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                3092
_reflns_number_total             5105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706818b.txt
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7005915
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 1.18629(6) 0.163388(11) 0.96839(4) 0.02338(12) Uani 1 1 d . . .
Cl1 Cl 1.24866(13) 0.14005(2) 1.18119(7) 0.03176(19) Uani 1 1 d . . .
Cl2 Cl 1.48755(14) 0.16986(3) 0.95451(9) 0.0439(2) Uani 1 1 d . . .
P P 0.91529(13) 0.11690(2) 0.77642(8) 0.02361(18) Uani 1 1 d . . .
O O 0.6187(3) 0.23880(6) 0.7331(2) 0.0310(5) Uani 1 1 d . . .
N N 0.9591(4) 0.21359(7) 0.8852(2) 0.0229(5) Uani 1 1 d . . .
C1 C 0.6838(5) 0.15865(8) 0.7107(3) 0.0256(6) Uani 1 1 d . . .
H1A H 0.6142 0.1623 0.6058 0.031 Uiso 1 1 calc . . .
H1B H 0.5719 0.1466 0.7316 0.031 Uiso 1 1 calc . . .
C2 C 0.7657(5) 0.20464(9) 0.7817(3) 0.0240(6) Uani 1 1 d . . .
C3 C 0.7315(6) 0.28010(10) 0.8186(4) 0.0430(9) Uani 1 1 d . . .
H3A H 0.6533 0.2927 0.8655 0.052 Uiso 1 1 calc . . .
H3B H 0.7407 0.3046 0.7580 0.052 Uiso 1 1 calc . . .
C4 C 0.9612(5) 0.26295(9) 0.9303(3) 0.0255(6) Uani 1 1 d . . .
C5 C 1.1414(6) 0.28975(9) 0.9258(3) 0.0353(8) Uani 1 1 d . . .
H5A H 1.2832 0.2749 0.9891 0.053 Uiso 1 1 calc . . .
H5B H 1.1441 0.3217 0.9577 0.053 Uiso 1 1 calc . . .
H5C H 1.1139 0.2900 0.8278 0.053 Uiso 1 1 calc . . .
C6 C 0.9984(6) 0.26257(10) 1.0805(3) 0.0370(8) Uani 1 1 d . . .
H6A H 0.8833 0.2441 1.0823 0.056 Uiso 1 1 calc . . .
H6B H 0.9938 0.2945 1.1104 0.056 Uiso 1 1 calc . . .
H6C H 1.1422 0.2489 1.1460 0.056 Uiso 1 1 calc . . .
C7 C 0.9467(5) 0.10321(8) 0.6243(3) 0.0259(6) Uani 1 1 d . . .
C8 C 1.1492(5) 0.08581(10) 0.6534(3) 0.0330(7) Uani 1 1 d . . .
H8 H 1.2655 0.0828 0.7496 0.040 Uiso 1 1 calc . . .
C9 C 1.1819(5) 0.07285(11) 0.5422(4) 0.0427(9) Uani 1 1 d . . .
H9 H 1.3193 0.0604 0.5627 0.051 Uiso 1 1 calc . . .
C10 C 1.0154(6) 0.07809(10) 0.4021(4) 0.0404(8) Uani 1 1 d . . .
H10 H 1.0391 0.0698 0.3263 0.048 Uiso 1 1 calc . . .
C11 C 0.8144(6) 0.09543(10) 0.3720(3) 0.0358(8) Uani 1 1 d . . .
H11 H 0.6996 0.0989 0.2755 0.043 Uiso 1 1 calc . . .
C12 C 0.7799(5) 0.10782(9) 0.4830(3) 0.0277(7) Uani 1 1 d . . .
H12 H 0.6409 0.1195 0.4619 0.033 Uiso 1 1 calc . . .
C13 C 0.8098(5) 0.06408(9) 0.8113(3) 0.0252(6) Uani 1 1 d . . .
C14 C 0.7552(5) 0.02460(9) 0.7252(3) 0.0332(7) Uani 1 1 d . . .
H14 H 0.7682 0.0249 0.6423 0.040 Uiso 1 1 calc . . .
C15 C 0.6823(6) -0.01504(9) 0.7606(4) 0.0403(8) Uani 1 1 d . . .
H15 H 0.6436 -0.0418 0.7012 0.048 Uiso 1 1 calc . . .
C16 C 0.6656(6) -0.01587(10) 0.8817(4) 0.0415(8) Uani 1 1 d . . .
H16 H 0.6169 -0.0432 0.9062 0.050 Uiso 1 1 calc . . .
C17 C 0.7191(6) 0.02284(11) 0.9670(4) 0.0391(8) Uani 1 1 d . . .
H17 H 0.7063 0.0222 1.0500 0.047 Uiso 1 1 calc . . .
C18 C 0.7917(5) 0.06281(10) 0.9327(3) 0.0337(7) Uani 1 1 d . . .
H18 H 0.8292 0.0894 0.9925 0.040 Uiso 1 1 calc . . .
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
N Co Cl2 119.13(7) . . ?
N Co Cl1 112.15(7) . . ?
Cl2 Co Cl1 113.88(4) . . ?
N Co P 84.65(7) . . ?
Cl2 Co P 111.04(3) . . ?
Cl1 Co P 112.57(3) . . ?
C13 P C7 105.09(12) . . ?
C13 P C1 104.31(13) . . ?
C7 P C1 106.34(13) . . ?
C13 P Co 121.16(10) . . ?
C7 P Co 119.89(10) . . ?
C1 P Co 97.61(9) . . ?
C2 O C3 106.4(2) . . ?
C2 N C4 107.8(2) . . ?
C2 N Co 120.36(18) . . ?
C4 N Co 131.54(18) . . ?
C2 C1 P 109.9(2) . . ?
C2 C1 H1A 109.7 . . ?
P C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
P C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N C2 O 118.1(2) . . ?
N C2 C1 126.4(2) . . ?
O C2 C1 115.5(2) . . ?
O C3 C4 104.8(2) . . ?
O C3 H3A 110.8 . . ?
C4 C3 H3A 110.8 . . ?
O C3 H3B 110.8 . . ?
C4 C3 H3B 110.8 . . ?
H3A C3 H3B 108.9 . . ?
N C4 C5 110.0(2) . . ?
N C4 C6 108.2(2) . . ?
C5 C4 C6 110.5(2) . . ?
N C4 C3 102.5(2) . . ?
C5 C4 C3 112.5(2) . . ?
C6 C4 C3 112.9(3) . . ?
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 119.0(3) . . ?
C12 C7 P 123.8(2) . . ?
C8 C7 P 117.2(2) . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.6(3) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C18 C13 C14 119.1(3) . . ?
C18 C13 P 117.7(2) . . ?
C14 C13 P 123.1(2) . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
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 N 2.003(2) . ?
Co Cl2 2.2177(9) . ?
Co Cl1 2.2245(8) . ?
Co P 2.3981(8) . ?
P C13 1.816(3) . ?
P C7 1.818(3) . ?
P C1 1.856(3) . ?
O C2 1.330(3) . ?
O C3 1.470(3) . ?
N C2 1.280(3) . ?
N C4 1.500(3) . ?
C1 C2 1.493(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 C4 1.534(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.511(4) . ?
C4 C6 1.514(4) . ?
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 1.387(4) . ?
C7 C8 1.393(4) . ?
C8 C9 1.391(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.388(4) . ?
C13 C14 1.396(4) . ?
C14 C15 1.384(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(4) . ?
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
N Co P C13 -120.02(12) . . . . ?
Cl2 Co P C13 120.79(11) . . . . ?
Cl1 Co P C13 -8.24(11) . . . . ?
N Co P C7 105.67(12) . . . . ?
Cl2 Co P C7 -13.52(11) . . . . ?
Cl1 Co P C7 -142.55(10) . . . . ?
N Co P C1 -8.17(11) . . . . ?
Cl2 Co P C1 -127.36(10) . . . . ?
Cl1 Co P C1 103.61(9) . . . . ?
Cl2 Co N C2 117.3(2) . . . . ?
Cl1 Co N C2 -106.0(2) . . . . ?
P Co N C2 6.2(2) . . . . ?
Cl2 Co N C4 -69.3(2) . . . . ?
Cl1 Co N C4 67.4(2) . . . . ?
P Co N C4 179.6(2) . . . . ?
C13 P C1 C2 134.9(2) . . . . ?
C7 P C1 C2 -114.3(2) . . . . ?
Co P C1 C2 10.0(2) . . . . ?
C4 N C2 O 3.1(3) . . . . ?
Co N C2 O 177.96(17) . . . . ?
C4 N C2 C1 -175.1(3) . . . . ?
Co N C2 C1 -0.2(4) . . . . ?
C3 O C2 N 0.5(3) . . . . ?
C3 O C2 C1 178.9(2) . . . . ?
P C1 C2 N -8.1(4) . . . . ?
P C1 C2 O 173.68(19) . . . . ?
C2 O C3 C4 -3.8(3) . . . . ?
C2 N C4 C5 -124.9(3) . . . . ?
Co N C4 C5 61.1(3) . . . . ?
C2 N C4 C6 114.3(3) . . . . ?
Co N C4 C6 -59.7(3) . . . . ?
C2 N C4 C3 -5.1(3) . . . . ?
Co N C4 C3 -179.2(2) . . . . ?
O C3 C4 N 5.3(3) . . . . ?
O C3 C4 C5 123.3(3) . . . . ?
O C3 C4 C6 -110.8(3) . . . . ?
C13 P C7 C12 86.9(2) . . . . ?
C1 P C7 C12 -23.3(2) . . . . ?
Co P C7 C12 -132.4(2) . . . . ?
C13 P C7 C8 -91.1(2) . . . . ?
C1 P C7 C8 158.7(2) . . . . ?
Co P C7 C8 49.6(2) . . . . ?
C12 C7 C8 C9 -0.7(4) . . . . ?
P C7 C8 C9 177.4(2) . . . . ?
C7 C8 C9 C10 1.4(5) . . . . ?
C8 C9 C10 C11 -1.2(5) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C8 C7 C12 C11 -0.3(4) . . . . ?
P C7 C12 C11 -178.2(2) . . . . ?
C10 C11 C12 C7 0.5(4) . . . . ?
C7 P C13 C18 173.2(2) . . . . ?
C1 P C13 C18 -75.1(3) . . . . ?
Co P C13 C18 33.2(3) . . . . ?
C7 P C13 C14 -4.1(3) . . . . ?
C1 P C13 C14 107.5(3) . . . . ?
Co P C13 C14 -144.2(2) . . . . ?
C18 C13 C14 C15 0.6(5) . . . . ?
P C13 C14 C15 177.9(2) . . . . ?
C13 C14 C15 C16 -0.7(5) . . . . ?
C14 C15 C16 C17 0.7(5) . . . . ?
C15 C16 C17 C18 -0.5(5) . . . . ?
C16 C17 C18 C13 0.3(5) . . . . ?
C14 C13 C18 C17 -0.4(5) . . . . ?
P C13 C18 C17 -177.9(2) . . . . ?
