#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:41:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179759 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/55/7005503.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_7005503
loop_
_publ_author_name
'Bungu, Peter N.'
'Otto, Stefanus'
_publ_section_title
;
 Bicyclic phosphines as ligands for cobalt catalysed hydroformylation.
 Crystal structures of [Co(Phoban[3.3.1]-Q)(CO)(3)](2) (Q = C(2)H(5),
 C(5)H(11), C(3)H(6)NMe(2), C(6)H(11)).
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2876
_journal_page_last               2884
_journal_paper_doi               10.1039/b702709e
_journal_year                    2007
_chemical_formula_moiety         'C34 H50 Co2 O6 P2'
_chemical_formula_sum            'C34 H50 Co2 O6 P2'
_chemical_formula_weight         734.54
_chemical_name_common
;Hexacarbony-bis(9-cyclohexyl-9-phosphabicyclo(3.3.1)nonane)-
dicobalt
;
_chemical_name_systematic
;
Hexacarbony-bis(9-cyclohexyl-9-phosphabicyclo[3.3.1]nonane)-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                90.000(5)
_cell_angle_beta                 98.695(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   11.058(5)
_cell_length_b                   10.035(5)
_cell_length_c                   15.622(5)
_cell_measurement_reflns_used    8058
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.44
_cell_volume                     1713.6(13)
_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 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker X8 ApexII 4K Kappa 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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19586
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_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    1.104
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Plate
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4256
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0336P)²+0.4850P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                3760
_reflns_number_total             4256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702709e.txt
_cod_data_source_block           pcy2
_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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'Multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7005503
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.405688(16) 0.083136(17) 0.488854(11) 0.01314(6) Uani 1 d . . .
P P 0.25829(3) 0.23084(3) 0.48432(2) 0.01306(8) Uani 1 d . . .
O1 O 0.46108(10) 0.08494(10) 0.31102(6) 0.0211(2) Uani 1 d . . .
O2 O 0.24776(11) -0.14038(11) 0.52114(8) 0.0316(3) Uani 1 d . . .
O3 O 0.56841(9) 0.26318(11) 0.59921(7) 0.0253(2) Uani 1 d . . .
C1 C 0.43695(12) 0.08494(13) 0.37992(9) 0.0164(3) Uani 1 d . . .
C2 C 0.31049(13) -0.05244(14) 0.51139(9) 0.0203(3) Uani 1 d . . .
C3 C 0.50465(13) 0.18843(14) 0.55901(9) 0.0179(3) Uani 1 d . . .
C11 C 0.29774(13) 0.39984(13) 0.45141(9) 0.0182(3) Uani 1 d . . .
H11 H 0.3693 0.4299 0.4915 0.022 Uiso 1 calc R . .
C12 C 0.19312(15) 0.49913(15) 0.45687(10) 0.0249(3) Uani 1 d . . .
H12A H 0.1815 0.5069 0.5170 0.030 Uiso 1 calc R . .
H12B H 0.2179 0.5859 0.4384 0.030 Uiso 1 calc R . .
C13 C 0.06993(15) 0.46300(17) 0.40274(10) 0.0292(4) Uani 1 d . . .
H13A H 0.0078 0.5209 0.4202 0.035 Uiso 1 calc R . .
H13B H 0.0748 0.4826 0.3426 0.035 Uiso 1 calc R . .
C14 C 0.02696(13) 0.31855(17) 0.40840(10) 0.0256(3) Uani 1 d . . .
H14A H -0.0418 0.3042 0.3629 0.031 Uiso 1 calc R . .
H14B H -0.0025 0.3069 0.4633 0.031 Uiso 1 calc R . .
C15 C 0.12354(13) 0.21025(15) 0.40064(9) 0.0195(3) Uani 1 d . . .
H15 H 0.0867 0.1236 0.4098 0.023 Uiso 1 calc R . .
C16 C 0.16774(14) 0.20649(16) 0.31173(9) 0.0234(3) Uani 1 d . . .
H16A H 0.2182 0.1278 0.3097 0.028 Uiso 1 calc R . .
H16B H 0.0967 0.1963 0.2675 0.028 Uiso 1 calc R . .
C17 C 0.24089(14) 0.32806(16) 0.28823(9) 0.0255(3) Uani 1 d . . .
H17A H 0.1830 0.3973 0.2666 0.031 Uiso 1 calc R . .
H17B H 0.2836 0.3026 0.2409 0.031 Uiso 1 calc R . .
C18 C 0.33529(14) 0.38925(14) 0.36018(10) 0.0221(3) Uani 1 d . . .
H18A H 0.3550 0.4780 0.3420 0.027 Uiso 1 calc R . .
H18B H 0.4095 0.3366 0.3649 0.027 Uiso 1 calc R . .
C21 C 0.19540(12) 0.25038(13) 0.58719(8) 0.0156(3) Uani 1 d . . .
H21 H 0.1352 0.3226 0.5782 0.019 Uiso 1 calc R . .
C22 C 0.29229(13) 0.29212(15) 0.66333(9) 0.0192(3) Uani 1 d . . .
H22A H 0.3540 0.2230 0.6746 0.023 Uiso 1 calc R . .
H22B H 0.3322 0.3733 0.6486 0.023 Uiso 1 calc R . .
C23 C 0.23325(14) 0.31538(15) 0.74465(9) 0.0224(3) Uani 1 d . . .
H23A H 0.2960 0.3393 0.7925 0.027 Uiso 1 calc R . .
H23B H 0.1760 0.3890 0.7346 0.027 Uiso 1 calc R . .
C24 C 0.16623(15) 0.19132(15) 0.76835(9) 0.0248(3) Uani 1 d . . .
H24A H 0.2244 0.1195 0.7829 0.030 Uiso 1 calc R . .
H24B H 0.1273 0.2096 0.8187 0.030 Uiso 1 calc R . .
C25 C 0.06987(15) 0.14882(16) 0.69319(10) 0.0269(3) Uani 1 d . . .
H25A H 0.0075 0.2173 0.6823 0.032 Uiso 1 calc R . .
H25B H 0.0309 0.0673 0.7083 0.032 Uiso 1 calc R . .
C26 C 0.12735(14) 0.12593(15) 0.61100(10) 0.0225(3) Uani 1 d . . .
H26A H 0.1840 0.0517 0.6201 0.027 Uiso 1 calc R . .
H26B H 0.0637 0.1032 0.5635 0.027 Uiso 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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Co C1 113.07(6) . . ?
C3 Co C2 131.13(7) . . ?
C1 Co C2 113.56(6) . . ?
C3 Co P 90.20(5) . . ?
C1 Co P 102.23(4) . . ?
C2 Co P 93.66(6) . . ?
C3 Co Co 83.93(5) . 3_656 ?
C1 Co Co 82.53(4) . 3_656 ?
C2 Co Co 88.29(6) . 3_656 ?
P Co Co 173.581(15) . 3_656 ?
C15 P C11 96.06(7) . . ?
C15 P C21 104.95(7) . . ?
C11 P C21 106.24(6) . . ?
C15 P Co 117.69(5) . . ?
C11 P Co 115.09(5) . . ?
C21 P Co 114.64(5) . . ?
O1 C1 Co 177.67(12) . . ?
O2 C2 Co 176.32(13) . . ?
O3 C3 Co 174.78(13) . . ?
C12 C11 C18 113.83(12) . . ?
C12 C11 P 111.63(10) . . ?
C18 C11 P 107.54(9) . . ?
C12 C11 H11 107.9 . . ?
C18 C11 H11 107.9 . . ?
P C11 H11 107.9 . . ?
C13 C12 C11 115.39(13) . . ?
C13 C12 H12A 108.4 . . ?
C11 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 C12 116.68(12) . . ?
C14 C13 H13A 108.1 . . ?
C12 C13 H13A 108.1 . . ?
C14 C13 H13B 108.1 . . ?
C12 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C13 C14 C15 115.97(13) . . ?
C13 C14 H14A 108.3 . . ?
C15 C14 H14A 108.3 . . ?
C13 C14 H14B 108.3 . . ?
C15 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C16 C15 C14 113.95(12) . . ?
C16 C15 P 108.06(10) . . ?
C14 C15 P 111.19(10) . . ?
C16 C15 H15 107.8 . . ?
C14 C15 H15 107.8 . . ?
P C15 H15 107.8 . . ?
C17 C16 C15 116.46(12) . . ?
C17 C16 H16A 108.2 . . ?
C15 C16 H16A 108.2 . . ?
C17 C16 H16B 108.2 . . ?
C15 C16 H16B 108.2 . . ?
H16A C16 H16B 107.3 . . ?
C16 C17 C18 117.67(12) . . ?
C16 C17 H17A 107.9 . . ?
C18 C17 H17A 107.9 . . ?
C16 C17 H17B 107.9 . . ?
C18 C17 H17B 107.9 . . ?
H17A C17 H17B 107.2 . . ?
C17 C18 C11 116.92(12) . . ?
C17 C18 H18A 108.1 . . ?
C11 C18 H18A 108.1 . . ?
C17 C18 H18B 108.1 . . ?
C11 C18 H18B 108.1 . . ?
H18A C18 H18B 107.3 . . ?
C26 C21 C22 110.20(11) . . ?
C26 C21 P 112.71(9) . . ?
C22 C21 P 113.03(9) . . ?
C26 C21 H21 106.8 . . ?
C22 C21 H21 106.8 . . ?
P C21 H21 106.8 . . ?
C23 C22 C21 110.46(12) . . ?
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 111.18(12) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 110.55(12) . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C24 C25 C26 110.93(13) . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.0 . . ?
C21 C26 C25 111.22(12) . . ?
C21 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 . . ?
C21 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
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 C3 1.7755(15) . ?
Co C1 1.7871(15) . ?
Co C2 1.7875(16) . ?
Co P 2.1963(8) . ?
Co Co 2.6526(10) 3_656 ?
P C15 1.8393(15) . ?
P C11 1.8435(16) . ?
P C21 1.8556(14) . ?
O1 C1 1.1474(17) . ?
O2 C2 1.1467(19) . ?
O3 C3 1.1490(18) . ?
C11 C12 1.539(2) . ?
C11 C18 1.5472(19) . ?
C11 H11 0.9800 . ?
C12 C13 1.534(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.532(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.541(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.541(2) . ?
C15 H15 0.9800 . ?
C16 C17 1.539(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.541(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C21 C26 1.533(2) . ?
C21 C22 1.534(2) . ?
C21 H21 0.9800 . ?
C22 C23 1.5314(19) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.523(2) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.522(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.534(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
