#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:59:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179607 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/71/4507150.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_4507150
loop_
_publ_author_name
'Birbeck, James M.'
'Haynes, Anthony'
'Adams, Harry'
'Damoense, Llewellyn'
'Otto, Stefanus'
_publ_section_title
;
 Ligand Effects on Reactivity of Cobalt Acyl Complexes
;
_journal_issue                   12
_journal_name_full               'ACS Catalysis'
_journal_page_first              2512
_journal_paper_doi               10.1021/cs300589n
_journal_volume                  2
_journal_year                    2012
_chemical_formula_sum            'C16 H25 Co O3 P'
_chemical_formula_weight         355.26
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.012(6)
_cell_angle_beta                 108.645(5)
_cell_angle_gamma                109.326(5)
_cell_formula_units_Z            2
_cell_length_a                   9.0646(8)
_cell_length_b                   9.2649(8)
_cell_length_c                   11.4599(10)
_cell_measurement_reflns_used    7905
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.34
_cell_measurement_theta_min      2.74
_cell_volume                     843.74(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16698
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_T_max  0.8964
_exptl_absorpt_correction_T_min  0.8073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.800
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0592
_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)+(0.1141P)²+1.1220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1798
_reflns_number_gt                3725
_reflns_number_total             4758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs300589n_si_002.cif
_cod_data_source_block           wed1_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        843.74(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4507150
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Co1 Co 0.04751(5) 0.40892(5) 0.43641(4) 0.01823(14) Uani 1 1 d .
O1 O 0.2715(4) 0.3950(4) 0.6815(3) 0.0424(7) Uani 1 1 d .
O2 O -0.2951(3) 0.1761(3) 0.3560(2) 0.0320(6) Uani 1 1 d .
O3 O 0.1616(5) 0.6785(3) 0.3254(3) 0.0426(7) Uani 1 1 d .
P1 P 0.09972(10) 0.27407(9) 0.29932(7) 0.01688(18) Uani 1 1 d .
C1 C 0.1865(4) 0.3994(4) 0.5849(3) 0.0252(6) Uani 1 1 d .
C2 C -0.1622(4) 0.2705(4) 0.3882(3) 0.0231(6) Uani 1 1 d .
C3 C 0.1143(5) 0.5751(4) 0.3708(3) 0.0266(7) Uani 1 1 d .
C4 C 0.0497(4) 0.0653(4) 0.2990(3) 0.0204(6) Uani 1 1 d .
H4 H -0.0706 0.0170 0.2901 0.024 Uiso 1 1 calc R
C5 C 0.1587(4) 0.0496(4) 0.4281(3) 0.0237(6) Uani 1 1 d .
H5A H 0.1280 0.0954 0.4932 0.028 Uiso 1 1 calc R
H5B H 0.1292 -0.0629 0.4299 0.028 Uiso 1 1 calc R
C6 C 0.3499(4) 0.1254(4) 0.4650(3) 0.0282(7) Uani 1 1 d .
H6A H 0.4036 0.1281 0.5556 0.034 Uiso 1 1 calc R
H6B H 0.3859 0.0583 0.4183 0.034 Uiso 1 1 calc R
C7 C 0.4154(4) 0.2913(4) 0.4407(3) 0.0248(6) Uani 1 1 d .
H7A H 0.5338 0.3181 0.4486 0.030 Uiso 1 1 calc R
H7B H 0.4145 0.3640 0.5077 0.030 Uiso 1 1 calc R
C8 C 0.3189(4) 0.3204(4) 0.3126(3) 0.0208(6) Uani 1 1 d .
H8 H 0.3689 0.4343 0.3129 0.025 Uiso 1 1 calc R
C9 C 0.3283(4) 0.2298(4) 0.1987(3) 0.0272(7) Uani 1 1 d .
H9A H 0.2749 0.2652 0.1224 0.033 Uiso 1 1 calc R
H9B H 0.4479 0.2578 0.2099 0.033 Uiso 1 1 calc R
C10 C 0.2454(5) 0.0514(4) 0.1757(3) 0.0297(7) Uani 1 1 d .
H10A H 0.3217 0.0131 0.2367 0.036 Uiso 1 1 calc R
H10B H 0.2352 0.0084 0.0907 0.036 Uiso 1 1 calc R
C11 C 0.0711(5) -0.0159(4) 0.1858(3) 0.0271(7) Uani 1 1 d .
H11A H 0.0452 -0.1274 0.1903 0.033 Uiso 1 1 calc R
H11B H -0.0132 -0.0108 0.1076 0.033 Uiso 1 1 calc R
C12 C -0.0028(4) 0.2986(4) 0.1394(3) 0.0234(6) Uani 1 1 d .
H12A H 0.0628 0.4033 0.1299 0.028 Uiso 1 1 calc R
H12B H 0.0040 0.2210 0.0795 0.028 Uiso 1 1 calc R
C13 C -0.1860(4) 0.2824(4) 0.1008(3) 0.0258(7) Uani 1 1 d .
H13A H -0.2577 0.1716 0.0900 0.031 Uiso 1 1 calc R
H13B H -0.1995 0.3438 0.1682 0.031 Uiso 1 1 calc R
C14 C -0.2429(5) 0.3393(5) -0.0215(3) 0.0321(8) Uani 1 1 d .
H14A H -0.2374 0.2718 -0.0896 0.038 Uiso 1 1 calc R
H14B H -0.1634 0.4465 -0.0124 0.038 Uiso 1 1 calc R
C15 C -0.4203(6) 0.3402(5) -0.0601(4) 0.0434(10) Uani 1 1 d .
H15A H -0.4283 0.4010 0.0105 0.052 Uiso 1 1 calc R
H15B H -0.4398 0.3940 -0.1320 0.052 Uiso 1 1 calc R
C16 C -0.5554(6) 0.1815(6) -0.0963(5) 0.0535(12) Uani 1 1 d .
H16A H -0.5470 0.1192 -0.1648 0.080 Uiso 1 1 calc R
H16B H -0.6654 0.1910 -0.1241 0.080 Uiso 1 1 calc R
H16C H -0.5427 0.1303 -0.0237 0.080 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'
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'
Co Co 0.3494 0.9721 '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_3
C3 Co1 C2 125.66(16) .
C3 Co1 C1 118.00(17) .
C2 Co1 C1 114.74(15) .
C3 Co1 P1 88.91(10) .
C2 Co1 P1 91.10(10) .
C1 Co1 P1 103.46(10) .
C3 Co1 Co1 83.63(10) 2_566
C2 Co1 Co1 86.45(10) 2_566
C1 Co1 Co1 87.51(10) 2_566
P1 Co1 Co1 168.75(3) 2_566
C4 P1 C12 108.80(15) .
C4 P1 C8 95.97(14) .
C12 P1 C8 103.37(15) .
C4 P1 Co1 117.80(10) .
C12 P1 Co1 110.39(10) .
C8 P1 Co1 118.84(10) .
O1 C1 Co1 177.5(3) .
O2 C2 Co1 176.9(3) .
O3 C3 Co1 176.3(3) .
C5 C4 C11 114.2(3) .
C5 C4 P1 107.6(2) .
C11 C4 P1 111.0(2) .
C5 C4 H4 108.0 .
C11 C4 H4 108.0 .
P1 C4 H4 108.0 .
C6 C5 C4 116.8(3) .
C6 C5 H5A 108.1 .
C4 C5 H5A 108.1 .
C6 C5 H5B 108.1 .
C4 C5 H5B 108.1 .
H5A C5 H5B 107.3 .
C7 C6 C5 115.5(3) .
C7 C6 H6A 108.4 .
C5 C6 H6A 108.4 .
C7 C6 H6B 108.4 .
C5 C6 H6B 108.4 .
H6A C6 H6B 107.5 .
C6 C7 C8 116.6(3) .
C6 C7 H7A 108.1 .
C8 C7 H7A 108.1 .
C6 C7 H7B 108.1 .
C8 C7 H7B 108.1 .
H7A C7 H7B 107.3 .
C9 C8 C7 114.2(3) .
C9 C8 P1 111.1(2) .
C7 C8 P1 108.1(2) .
C9 C8 H8 107.7 .
C7 C8 H8 107.7 .
P1 C8 H8 107.7 .
C10 C9 C8 115.8(3) .
C10 C9 H9A 108.3 .
C8 C9 H9A 108.3 .
C10 C9 H9B 108.3 .
C8 C9 H9B 108.3 .
H9A C9 H9B 107.4 .
C9 C10 C11 116.8(3) .
C9 C10 H10A 108.1 .
C11 C10 H10A 108.1 .
C9 C10 H10B 108.1 .
C11 C10 H10B 108.1 .
H10A C10 H10B 107.3 .
C10 C11 C4 116.2(3) .
C10 C11 H11A 108.2 .
C4 C11 H11A 108.2 .
C10 C11 H11B 108.2 .
C4 C11 H11B 108.2 .
H11A C11 H11B 107.4 .
C13 C12 P1 117.1(2) .
C13 C12 H12A 108.0 .
P1 C12 H12A 108.0 .
C13 C12 H12B 108.0 .
P1 C12 H12B 108.0 .
H12A C12 H12B 107.3 .
C14 C13 C12 111.3(3) .
C14 C13 H13A 109.4 .
C12 C13 H13A 109.4 .
C14 C13 H13B 109.4 .
C12 C13 H13B 109.4 .
H13A C13 H13B 108.0 .
C13 C14 C15 114.3(3) .
C13 C14 H14A 108.7 .
C15 C14 H14A 108.7 .
C13 C14 H14B 108.7 .
C15 C14 H14B 108.7 .
H14A C14 H14B 107.6 .
C16 C15 C14 114.1(4) .
C16 C15 H15A 108.7 .
C14 C15 H15A 108.7 .
C16 C15 H15B 108.7 .
C14 C15 H15B 108.7 .
H15A C15 H15B 107.6 .
C15 C16 H16A 109.5 .
C15 C16 H16B 109.5 .
H16A C16 H16B 109.5 .
C15 C16 H16C 109.5 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C3 1.772(4) .
Co1 C2 1.783(4) .
Co1 C1 1.793(3) .
Co1 P1 2.2012(8) .
Co1 Co1 2.6712(8) 2_566
O1 C1 1.142(4) .
O2 C2 1.151(4) .
O3 C3 1.146(4) .
P1 C4 1.834(3) .
P1 C12 1.839(3) .
P1 C8 1.840(3) .
C4 C5 1.542(4) .
C4 C11 1.552(4) .
C4 H4 1.0000 .
C5 C6 1.537(5) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.534(5) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.544(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.543(4) .
C8 H8 1.0000 .
C9 C10 1.535(5) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.540(5) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.527(5) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.526(4) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.528(6) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.494(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
