#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/00/4060027.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_4060027
loop_
_publ_author_name
'Kilian P. Tellmann'
'Vernon C. Gibson'
'Andrew J. P. White'
'David J. Williams'
_publ_section_title
;
 Selective Dimerization/Oligomerization of α-Olefins by Cobalt
 Bis(imino)pyridine Catalysts Stabilized by Trifluoromethyl
 Substituents: Group 9 Metal Catalysts with Productivities Matching
 Those of Iron Systems
;
_journal_name_full               Organometallics
_journal_page_first              280
_journal_page_last               286
_journal_paper_doi               10.1021/om049297q
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C24.5 H18 Br2 Co F8 N3 O0.5'
_chemical_formula_weight         733.17
_chemical_name_systematic
; 
 ? 
;
_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                 98.358(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1794(12)
_cell_length_b                   11.3447(6)
_cell_length_c                   15.9514(12)
_cell_measurement_reflns_used    59
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      11.95
_cell_volume                     2717.7(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4172
_diffrn_reflns_theta_full        60.02
_diffrn_reflns_theta_max         60.02
_diffrn_reflns_theta_min         3.76
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.106
_exptl_absorpt_correction_T_max  0.6934
_exptl_absorpt_correction_T_min  0.2311
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'blocky needles'
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.00102(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         4005
_refine_ls_number_restraints     304
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0458
_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)+(0.0612P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                3072
_reflns_number_total             4005
_reflns_threshold_expression     >2sigma(I)
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C24.50 H18 Br2 Co F8 N3 O0.50'
_cod_database_code               4060027
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.71080(5) 0.23853(7) 0.50877(5) 0.0403(2) Uani 1 1 d . . .
Br1 Br 0.73719(4) 0.03123(6) 0.47855(5) 0.0614(2) Uani 1 1 d . . .
Br2 Br 0.83468(4) 0.31506(7) 0.60276(4) 0.0628(2) Uani 1 1 d . . .
N1 N 0.5888(3) 0.2341(4) 0.4341(3) 0.0408(9) Uani 1 1 d . . .
C2 C 0.5835(3) 0.2523(4) 0.3509(3) 0.0442(11) Uani 1 1 d . . .
C3 C 0.5066(4) 0.2248(5) 0.2963(4) 0.0540(13) Uani 1 1 d . . .
H3A H 0.5032 0.2372 0.2383 0.065 Uiso 1 1 calc R . .
C4 C 0.4356(4) 0.1790(5) 0.3294(4) 0.0559(13) Uani 1 1 d . . .
H4A H 0.3841 0.1584 0.2934 0.067 Uiso 1 1 calc R . .
C5 C 0.4397(4) 0.1628(5) 0.4164(4) 0.0535(13) Uani 1 1 d . . .
H5A H 0.3915 0.1330 0.4395 0.064 Uiso 1 1 calc R . .
C6 C 0.5190(3) 0.1929(4) 0.4675(3) 0.0436(11) Uani 1 1 d . . .
C7 C 0.6652(3) 0.3079(5) 0.3272(3) 0.0461(11) Uani 1 1 d . . .
N7 N 0.7279(3) 0.3231(4) 0.3891(3) 0.0436(9) Uani 1 1 d . . .
C8 C 0.6683(5) 0.3420(7) 0.2381(4) 0.0714(18) Uani 1 1 d . . .
H8A H 0.6192 0.3932 0.2188 0.107 Uiso 1 1 calc R . .
H8B H 0.6646 0.2726 0.2033 0.107 Uiso 1 1 calc R . .
H8C H 0.7232 0.3823 0.2343 0.107 Uiso 1 1 calc R . .
C9 C 0.5338(3) 0.1923(5) 0.5618(3) 0.0450(11) Uani 1 1 d . . .
N9 N 0.6116(3) 0.2286(4) 0.5946(3) 0.0418(9) Uani 1 1 d . . .
C10 C 0.4597(4) 0.1576(6) 0.6091(4) 0.0666(16) Uani 1 1 d . . .
H10A H 0.4352 0.0836 0.5878 0.100 Uiso 1 1 calc R . .
H10B H 0.4141 0.2169 0.6015 0.100 Uiso 1 1 calc R . .
H10C H 0.4822 0.1500 0.6682 0.100 Uiso 1 1 calc R . .
C11 C 0.8112(3) 0.3738(5) 0.3766(3) 0.0465(12) Uani 1 1 d . . .
C12 C 0.8346(4) 0.4887(5) 0.3974(4) 0.0567(14) Uani 1 1 d . A .
C13 C 0.9211(5) 0.5278(7) 0.3947(5) 0.0728(18) Uani 1 1 d . . .
H13A H 0.9369 0.6050 0.4097 0.087 Uiso 1 1 calc R . .
C14 C 0.9832(5) 0.4518(8) 0.3700(5) 0.081(2) Uani 1 1 d . . .
H14A H 1.0410 0.4781 0.3685 0.098 Uiso 1 1 calc R . .
C15 C 0.9610(4) 0.3388(8) 0.3476(5) 0.077(2) Uani 1 1 d . . .
H15A H 1.0029 0.2878 0.3304 0.092 Uiso 1 1 calc R . .
C16 C 0.8757(4) 0.3013(6) 0.3508(4) 0.0598(14) Uani 1 1 d . . .
F16A F 0.8533(3) 0.1892(4) 0.3287(3) 0.0857(12) Uani 1 1 d . . .
C17 C 0.7659(5) 0.5711(5) 0.4196(4) 0.0640(16) Uani 1 1 d D . .
F17A F 0.7026(4) 0.5924(5) 0.3530(3) 0.0999(19) Uani 0.928(8) 1 d PD A 1
F17B F 0.7233(4) 0.5378(4) 0.4813(4) 0.0841(16) Uani 0.928(8) 1 d PD A 1
F17C F 0.7992(5) 0.6790(4) 0.4413(4) 0.111(2) Uani 0.928(8) 1 d PD A 1
F17D F 0.695(2) 0.516(4) 0.441(3) 0.063(16) Uiso 0.072(8) 1 d PD A 2
F17E F 0.810(4) 0.614(7) 0.491(3) 0.14(3) Uiso 0.072(8) 1 d PD A 2
F17F F 0.735(4) 0.664(5) 0.374(5) 0.13(3) Uiso 0.072(8) 1 d PD A 2
C18 C 0.6340(3) 0.2428(5) 0.6837(3) 0.0434(11) Uani 1 1 d . . .
C19 C 0.6273(4) 0.3527(5) 0.7233(4) 0.0506(12) Uani 1 1 d . A .
C20 C 0.6596(4) 0.3642(6) 0.8096(4) 0.0610(16) Uani 1 1 d . . .
H20A H 0.6556 0.4369 0.8358 0.073 Uiso 1 1 calc R . .
C21 C 0.6960(4) 0.2733(6) 0.8555(4) 0.0649(16) Uani 1 1 d . . .
H21A H 0.7172 0.2834 0.9127 0.078 Uiso 1 1 calc R . .
C22 C 0.7022(4) 0.1643(6) 0.8181(4) 0.0613(15) Uani 1 1 d . . .
H22A H 0.7265 0.1003 0.8498 0.074 Uiso 1 1 calc R . .
C23 C 0.6719(4) 0.1523(5) 0.7334(4) 0.0501(12) Uani 1 1 d . . .
F23A F 0.6789(3) 0.0477(3) 0.6954(3) 0.0736(10) Uani 1 1 d . . .
C24 C 0.5852(4) 0.4540(5) 0.6748(5) 0.0721(18) Uani 1 1 d D . .
F24A F 0.4992(3) 0.4387(5) 0.6535(5) 0.110(2) Uani 0.928(8) 1 d PDU A 1
F24B F 0.5978(5) 0.5539(4) 0.7182(4) 0.117(2) Uani 0.928(8) 1 d PDU A 1
F24C F 0.6180(4) 0.4761(4) 0.6033(3) 0.0922(17) Uani 0.928(8) 1 d PDU A 1
F24D F 0.556(4) 0.431(5) 0.5930(15) 0.088(13) Uani 0.072(8) 1 d PDU A 2
F24E F 0.513(3) 0.494(6) 0.705(4) 0.114(14) Uani 0.072(8) 1 d PDU A 2
F24F F 0.636(4) 0.550(4) 0.673(4) 0.111(14) Uani 0.072(8) 1 d PDU A 2
O30 O 0.5002(9) 0.5073(13) 0.1222(8) 0.116(5) Uani 0.50 1 d PDU B -1
C30 C 0.4984(8) 0.4936(13) 0.0467(10) 0.079(4) Uani 0.50 1 d PDU B -1
C31 C 0.477(2) 0.594(3) -0.008(3) 0.122(13) Uani 0.50 1 d PDU B -1
H31A H 0.4222 0.6291 0.0032 0.183 Uiso 0.50 1 calc PR B -1
H31B H 0.4700 0.5691 -0.0664 0.183 Uiso 0.50 1 calc PR B -1
H31C H 0.5238 0.6513 0.0016 0.183 Uiso 0.50 1 calc PR B -1
C32 C 0.519(2) 0.379(2) 0.015(3) 0.118(11) Uani 0.50 1 d PDU B -1
H32A H 0.5823 0.3655 0.0277 0.177 Uiso 0.50 1 calc PR B -1
H32B H 0.5016 0.3766 -0.0453 0.177 Uiso 0.50 1 calc PR B -1
H32C H 0.4881 0.3193 0.0413 0.177 Uiso 0.50 1 calc PR B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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
N1 Co N9 73.50(16)
N1 Co N7 73.48(16)
N9 Co N7 138.77(16)
N1 Co Br2 159.09(12)
N9 Co Br2 100.19(11)
N7 Co Br2 101.87(11)
N1 Co Br1 91.24(12)
N9 Co Br1 102.81(12)
N7 Co Br1 101.90(12)
Br2 Co Br1 109.66(4)
C2 N1 C6 120.9(4)
C2 N1 Co 119.5(3)
C6 N1 Co 118.5(3)
N1 C2 C3 120.9(5)
N1 C2 C7 112.7(4)
C3 C2 C7 126.3(5)
C4 C3 C2 118.7(5)
C3 C4 C5 120.7(5)
C4 C5 C6 117.4(5)
N1 C6 C5 121.2(5)
N1 C6 C9 113.1(4)
C5 C6 C9 125.5(5)
N7 C7 C8 125.5(5)
N7 C7 C2 114.5(5)
C8 C7 C2 120.0(5)
C7 N7 C11 121.4(4)
C7 N7 Co 116.4(4)
C11 N7 Co 121.2(3)
N9 C9 C6 113.8(4)
N9 C9 C10 126.3(5)
C6 C9 C10 119.8(5)
C9 N9 C18 120.9(4)
C9 N9 Co 116.0(3)
C18 N9 Co 122.4(3)
C12 C11 C16 117.7(5)
C12 C11 N7 123.3(5)
C16 C11 N7 118.7(5)
C11 C12 C13 120.3(6)
C11 C12 C17 119.2(5)
C13 C12 C17 120.5(6)
C14 C13 C12 119.9(7)
C15 C14 C13 120.7(6)
C14 C15 C16 118.8(7)
F16A C16 C15 119.1(6)
F16A C16 C11 118.3(5)
C15 C16 C11 122.6(7)
F17B C17 F17D 34(2)
F17B C17 F17F 118(3)
F17D C17 F17F 106.2(16)
F17B C17 F17E 73(3)
F17D C17 F17E 106.1(16)
F17F C17 F17E 105.6(16)
F17B C17 F17A 105.8(6)
F17D C17 F17A 77(2)
F17F C17 F17A 43(3)
F17E C17 F17A 146(4)
F17B C17 F17C 106.0(5)
F17D C17 F17C 130(3)
F17F C17 F17C 60(3)
F17E C17 F17C 48(3)
F17A C17 F17C 103.7(6)
F17B C17 C12 116.1(5)
F17D C17 C12 113(3)
F17F C17 C12 125(4)
F17E C17 C12 99(4)
F17A C17 C12 111.8(5)
F17C C17 C12 112.5(6)
C23 C18 C19 117.1(5)
C23 C18 N9 120.8(5)
C19 C18 N9 121.8(5)
C20 C19 C18 119.1(6)
C20 C19 C24 120.4(6)
C18 C19 C24 120.5(5)
C21 C20 C19 121.6(6)
C20 C21 C22 120.2(6)
C23 C22 C21 118.7(6)
F23A C23 C22 119.7(5)
F23A C23 C18 117.0(5)
C22 C23 C18 123.2(6)
F24A C24 F24B 108.1(6)
F24A C24 F24C 106.6(7)
F24B C24 F24C 104.0(6)
F24A C24 F24F 131(3)
F24B C24 F24F 44(3)
F24C C24 F24F 62(3)
F24A C24 F24D 63(3)
F24B C24 F24D 132(3)
F24C C24 F24D 47(3)
F24F C24 F24D 104.0(15)
F24A C24 F24E 46(3)
F24B C24 F24E 66(3)
F24C C24 F24E 132(3)
F24F C24 F24E 104.1(15)
F24D C24 F24E 104.1(15)
F24A C24 C19 111.7(5)
F24B C24 C19 111.9(6)
F24C C24 C19 114.1(5)
F24F C24 C19 116(3)
F24D C24 C19 115(3)
F24E C24 C19 113(3)
O30 C30 C32 119(2)
O30 C30 C31 118(2)
C32 C30 C31 122(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Co N1 2.052(4)
Co N9 2.180(4)
Co N7 2.185(4)
Co Br2 2.3911(9)
Co Br1 2.4453(11)
N1 C2 1.333(7)
N1 C6 1.338(7)
C2 C3 1.387(7)
C2 C7 1.489(7)
C3 C4 1.369(9)
C4 C5 1.392(9)
C5 C6 1.394(7)
C6 C9 1.489(8)
C7 N7 1.281(7)
C7 C8 1.480(8)
N7 C11 1.429(6)
C9 N9 1.289(7)
C9 C10 1.494(7)
N9 C18 1.421(7)
C11 C12 1.380(8)
C11 C16 1.385(8)
C12 C13 1.392(9)
C12 C17 1.481(9)
C13 C14 1.377(11)
C14 C15 1.361(12)
C15 C16 1.371(9)
C16 F16A 1.350(8)
C17 F17B 1.310(7)
C17 F17D 1.324(15)
C17 F17F 1.327(15)
C17 F17E 1.332(15)
C17 F17A 1.346(8)
C17 F17C 1.351(7)
C18 C23 1.372(8)
C18 C19 1.407(8)
C19 C20 1.399(9)
C19 C24 1.478(9)
C20 C21 1.336(10)
C21 C22 1.382(10)
C22 C23 1.369(8)
C23 F23A 1.343(7)
C24 F24A 1.313(8)
C24 F24B 1.327(7)
C24 F24C 1.332(8)
C24 F24F 1.339(15)
C24 F24D 1.341(15)
C24 F24E 1.341(15)
O30 C30 1.210(15)
C30 C32 1.45(2)
C30 C31 1.45(2)
