#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:52:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179868 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/64/7016470.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_7016470
loop_
_publ_author_name
'Bungu, Peter N.'
'Otto, Stefanus'
_publ_section_title
;
 Evaluation of ligand effects in the modified cobalt hydroformylation
 of 1-octene. Crystal structures of [Co(L)(CO)(3)](2) (L = PA-C(5),
 PCy(3) and PCyp(3)).
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9238
_journal_page_last               9249
_journal_paper_doi               10.1039/c1dt10581g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C42 H66 Co2 O6 P2'
_chemical_formula_sum            'C42 H66 Co2 O6 P2'
_chemical_formula_weight         846.75
_chemical_name_common
Hexacarbonyl-bis(tricyclohexylphosphine)-dicobalt
_chemical_name_systematic
;
Hexacarbonyl-bis(tricyclohexylphosphine)-dicobalt
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.2980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.7630(5)
_cell_length_b                   10.6770(3)
_cell_length_c                   14.8800(4)
_cell_measurement_reflns_used    7462
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.47
_cell_volume                     2045.44(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART ApexII 4K CCD'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34166
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        None
_diffrn_standards_interval_count 'After collection'
_diffrn_standards_interval_time  'After collection'
_diffrn_standards_number
'First 50 frames repeated after data collection.'
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2004)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         5100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0227
_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)+(0.0274P)²+0.9093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0598
_reflns_number_gt                4548
_reflns_number_total             5100
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1dt10581g.txt
_cod_data_source_block           pcy3dim
_cod_depositor_comments
;
The following automatic conversions were performed:
'__diffrn_standards_interval_count' tag replaced with
'_diffrn_standards_interval_count'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7016470
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co Co 0.580074(12) 0.454871(14) -0.006593(11) 0.00920(5) Uani 1 1 d .
P P 0.71724(2) 0.37484(3) -0.00615(2) 0.00866(6) Uani 1 1 d .
O1 O 0.42464(7) 0.29775(9) -0.17123(7) 0.01996(19) Uani 1 1 d .
O2 O 0.61014(7) 0.71295(8) -0.05371(7) 0.0206(2) Uani 1 1 d .
O3 O 0.64640(7) 0.35978(9) 0.20073(7) 0.01932(19) Uani 1 1 d .
C1 C 0.48586(9) 0.36029(11) -0.10807(9) 0.0132(2) Uani 1 1 d .
C2 C 0.59998(9) 0.61182(11) -0.03430(9) 0.0139(2) Uani 1 1 d .
C3 C 0.62063(9) 0.40061(11) 0.12052(9) 0.0132(2) Uani 1 1 d .
C11 C 0.74715(9) 0.21490(10) 0.05100(9) 0.0103(2) Uani 1 1 d .
H11 H 0.7745 0.2274 0.1251 0.012 Uiso 1 1 calc R
C12 C 0.65026(9) 0.13186(11) 0.01573(9) 0.0119(2) Uani 1 1 d .
H12A H 0.6004 0.1746 0.0295 0.014 Uiso 1 1 calc R
H12B H 0.6181 0.1181 -0.0580 0.014 Uiso 1 1 calc R
C13 C 0.67804(10) 0.00566(11) 0.07129(10) 0.0148(2) Uani 1 1 d .
H13A H 0.7030 0.0188 0.1442 0.018 Uiso 1 1 calc R
H13B H 0.6163 -0.0462 0.0445 0.018 Uiso 1 1 calc R
C14 C 0.76123(10) -0.06190(11) 0.05727(10) 0.0147(2) Uani 1 1 d .
H14A H 0.7785 -0.1406 0.0946 0.018 Uiso 1 1 calc R
H14B H 0.7349 -0.0802 -0.0152 0.018 Uiso 1 1 calc R
C15 C 0.85815(9) 0.01900(11) 0.09696(9) 0.0140(2) Uani 1 1 d .
H15A H 0.9099 -0.0244 0.0864 0.017 Uiso 1 1 calc R
H15B H 0.8869 0.0326 0.1704 0.017 Uiso 1 1 calc R
C16 C 0.83359(9) 0.14549(11) 0.04165(10) 0.0139(2) Uani 1 1 d .
H16A H 0.8119 0.1324 -0.0306 0.017 Uiso 1 1 calc R
H16B H 0.8958 0.1967 0.0712 0.017 Uiso 1 1 calc R
C21 C 0.71178(9) 0.36659(11) -0.13370(8) 0.0107(2) Uani 1 1 d .
H21 H 0.7833 0.3579 -0.1205 0.013 Uiso 1 1 calc R
C22 C 0.64927(9) 0.25655(11) -0.20316(9) 0.0130(2) Uani 1 1 d .
H22A H 0.6744 0.1785 -0.1657 0.016 Uiso 1 1 calc R
H22B H 0.5766 0.2655 -0.2224 0.016 Uiso 1 1 calc R
C23 C 0.66015(10) 0.25334(11) -0.30040(9) 0.0153(2) Uani 1 1 d .
H23A H 0.7321 0.2369 -0.2809 0.018 Uiso 1 1 calc R
H23B H 0.6186 0.1851 -0.3442 0.018 Uiso 1 1 calc R
C24 C 0.62619(10) 0.37509(12) -0.36117(9) 0.0150(2) Uani 1 1 d .
H24A H 0.5516 0.3844 -0.3913 0.018 Uiso 1 1 calc R
H24B H 0.6425 0.3720 -0.4169 0.018 Uiso 1 1 calc R
C25 C 0.68003(10) 0.48750(12) -0.29272(9) 0.0148(2) Uani 1 1 d .
H25A H 0.6508 0.5639 -0.3315 0.018 Uiso 1 1 calc R
H25B H 0.7533 0.4855 -0.2721 0.018 Uiso 1 1 calc R
C26 C 0.66757(9) 0.48803(11) -0.19634(9) 0.0127(2) Uani 1 1 d .
H26A H 0.5946 0.4955 -0.2166 0.015 Uiso 1 1 calc R
H26B H 0.7037 0.5597 -0.1538 0.015 Uiso 1 1 calc R
C31 C 0.84343(9) 0.45610(11) 0.07712(9) 0.0113(2) Uani 1 1 d .
H31 H 0.8979 0.3941 0.0920 0.014 Uiso 1 1 calc R
C32 C 0.85517(10) 0.49421(12) 0.18200(9) 0.0150(2) Uani 1 1 d .
H32A H 0.8034 0.5570 0.1716 0.018 Uiso 1 1 calc R
H32B H 0.8431 0.4218 0.2141 0.018 Uiso 1 1 calc R
C33 C 0.96373(10) 0.54681(12) 0.25358(10) 0.0183(3) Uani 1 1 d .
H33A H 0.9674 0.5740 0.3175 0.022 Uiso 1 1 calc R
H33B H 1.0148 0.4811 0.2699 0.022 Uiso 1 1 calc R
C34 C 0.98996(10) 0.65674(12) 0.20505(10) 0.0185(3) Uani 1 1 d .
H34A H 0.9446 0.7267 0.1968 0.022 Uiso 1 1 calc R
H34B H 1.0610 0.6830 0.2502 0.022 Uiso 1 1 calc R
C35 C 0.97701(10) 0.62007(13) 0.10056(10) 0.0185(3) Uani 1 1 d .
H35A H 1.0282 0.5570 0.1101 0.022 Uiso 1 1 calc R
H35B H 0.9894 0.6928 0.0690 0.022 Uiso 1 1 calc R
C36 C 0.86809(9) 0.56870(11) 0.02849(9) 0.0146(2) Uani 1 1 d .
H36A H 0.8636 0.5434 -0.0362 0.017 Uiso 1 1 calc R
H36B H 0.8171 0.6341 0.0139 0.017 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 Co C1 115.68(5) .
C3 Co C2 122.95(5) .
C1 Co C2 118.99(5) .
C3 Co P 92.29(4) .
C1 Co P 96.79(4) .
C2 Co P 96.33(4) .
C3 Co Co 83.56(4) 3_665
C1 Co Co 85.07(4) 3_665
C2 Co Co 85.95(4) 3_665
P Co Co 175.855(13) 3_665
C11 P C21 107.73(5) .
C11 P C31 100.73(5) .
C21 P C31 103.27(5) .
C11 P Co 111.76(4) .
C21 P Co 115.83(4) .
C31 P Co 116.08(4) .
O1 C1 Co 177.94(11) .
O2 C2 Co 178.28(12) .
O3 C3 Co 176.66(11) .
C16 C11 C12 111.39(9) .
C16 C11 P 114.95(8) .
C12 C11 P 113.53(8) .
C16 C11 H11 105.3 .
C12 C11 H11 105.3 .
P C11 H11 105.3 .
C13 C12 C11 111.38(9) .
C13 C12 H12A 109.4 .
C11 C12 H12A 109.4 .
C13 C12 H12B 109.4 .
C11 C12 H12B 109.4 .
H12A C12 H12B 108.0 .
C14 C13 C12 111.35(10) .
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 .
C15 C14 C13 110.24(10) .
C15 C14 H14A 109.6 .
C13 C14 H14A 109.6 .
C15 C14 H14B 109.6 .
C13 C14 H14B 109.6 .
H14A C14 H14B 108.1 .
C14 C15 C16 111.22(10) .
C14 C15 H15A 109.4 .
C16 C15 H15A 109.4 .
C14 C15 H15B 109.4 .
C16 C15 H15B 109.4 .
H15A C15 H15B 108.0 .
C15 C16 C11 111.40(10) .
C15 C16 H16A 109.3 .
C11 C16 H16A 109.3 .
C15 C16 H16B 109.3 .
C11 C16 H16B 109.3 .
H16A C16 H16B 108.0 .
C22 C21 C26 107.38(9) .
C22 C21 P 115.69(8) .
C26 C21 P 111.75(8) .
C22 C21 H21 107.2 .
C26 C21 H21 107.2 .
P C21 H21 107.2 .
C23 C22 C21 110.23(10) .
C23 C22 H22A 109.6 .
C21 C22 H22A 109.6 .
C23 C22 H22B 109.6 .
C21 C22 H22B 109.6 .
H22A C22 H22B 108.1 .
C24 C23 C22 112.69(10) .
C24 C23 H23A 109.1 .
C22 C23 H23A 109.1 .
C24 C23 H23B 109.1 .
C22 C23 H23B 109.1 .
H23A C23 H23B 107.8 .
C23 C24 C25 111.32(10) .
C23 C24 H24A 109.4 .
C25 C24 H24A 109.4 .
C23 C24 H24B 109.4 .
C25 C24 H24B 109.4 .
H24A C24 H24B 108.0 .
C24 C25 C26 111.50(10) .
C24 C25 H25A 109.3 .
C26 C25 H25A 109.3 .
C24 C25 H25B 109.3 .
C26 C25 H25B 109.3 .
H25A C25 H25B 108.0 .
C25 C26 C21 110.68(10) .
C25 C26 H26A 109.5 .
C21 C26 H26A 109.5 .
C25 C26 H26B 109.5 .
C21 C26 H26B 109.5 .
H26A C26 H26B 108.1 .
C36 C31 C32 109.63(9) .
C36 C31 P 116.09(8) .
C32 C31 P 112.09(8) .
C36 C31 H31 106.1 .
C32 C31 H31 106.1 .
P C31 H31 106.1 .
C33 C32 C31 111.25(10) .
C33 C32 H32A 109.4 .
C31 C32 H32A 109.4 .
C33 C32 H32B 109.4 .
C31 C32 H32B 109.4 .
H32A C32 H32B 108.0 .
C34 C33 C32 112.01(10) .
C34 C33 H33A 109.2 .
C32 C33 H33A 109.2 .
C34 C33 H33B 109.2 .
C32 C33 H33B 109.2 .
H33A C33 H33B 107.9 .
C35 C34 C33 110.60(10) .
C35 C34 H34A 109.5 .
C33 C34 H34A 109.5 .
C35 C34 H34B 109.5 .
C33 C34 H34B 109.5 .
H34A C34 H34B 108.1 .
C34 C35 C36 111.79(10) .
C34 C35 H35A 109.3 .
C36 C35 H35A 109.3 .
C34 C35 H35B 109.3 .
C36 C35 H35B 109.3 .
H35A C35 H35B 107.9 .
C35 C36 C31 111.10(10) .
C35 C36 H36A 109.4 .
C31 C36 H36A 109.4 .
C35 C36 H36B 109.4 .
C31 C36 H36B 109.4 .
H36A C36 H36B 108.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co C1 1.7830(12) .
Co C2 1.7841(13) .
Co C3 1.7787(12) .
Co P 2.1949(3) .
Co Co 2.6478(3) 3_665
P C11 1.8619(11) .
P C21 1.8619(11) .
P C31 1.8707(12) .
O1 C1 1.1466(15) .
O2 C2 1.1463(15) .
O3 C3 1.1466(15) .
C11 C16 1.5398(16) .
C11 C12 1.5403(16) .
C11 H11 0.9800 .
C12 C13 1.5282(16) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.5242(17) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.5215(17) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.5300(16) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C21 C22 1.5384(16) .
C21 C26 1.5429(16) .
C21 H21 0.9800 .
C22 C23 1.5324(16) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.5215(17) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.5222(17) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.5327(16) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C31 C36 1.5361(16) .
C31 C32 1.5383(16) .
C31 H31 0.9800 .
C32 C33 1.5322(17) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.5240(18) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.5220(18) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.5325(17) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
