#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (Tue 16 de Feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/66/7026604.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_7026604
loop_
_publ_author_name
'Lian, Zhe'
'Xu, Xiaofeng'
'Sun, Hongjian'
'Chen, Yue'
'Zheng, Tingting'
'Li, Xiaoyan'
_publ_section_title
;
 Imine-assisted C-F bond activation using low-valent cobalt compounds
 supported by trimethylphosphine ligands and formation of novel organic
 fluorides.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9523
_journal_page_last               9529
_journal_paper_doi               10.1039/c0dt00526f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C15 H28 Co F2 N P2 '
_chemical_formula_sum            'C15 H28 Co F2 N P2'
_chemical_formula_weight         381.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.136(3)
_cell_length_b                   12.813(3)
_cell_length_c                   11.417(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1921.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10489
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 'Flack (1983), 1062 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.021(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2273
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0358P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0584
_reflns_number_gt                1986
_reflns_number_total             2273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00526f.txt
_cod_data_source_block           test
_cod_original_sg_symbol_H-M      Cmc2(1)
_cod_original_formula_sum        'C15 H28 Co F2 N P2 '
_cod_database_code               7026604
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, 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
C1 C 0.5000 0.7826(2) 0.7198(2) 0.0416(6) Uani 1 2 d S
C2 C 0.5000 0.73533(19) 0.6076(2) 0.0409(5) Uani 1 2 d S
C3 C 0.5000 0.7965(2) 0.5065(2) 0.0525(7) Uani 1 2 d S
C4 C 0.5000 0.9031(2) 0.5114(3) 0.0623(8) Uani 1 2 d S
H4 H 0.5000 0.9427 0.4431 0.075 Uiso 1 2 calc SR
C5 C 0.5000 0.9506(2) 0.6201(3) 0.0747(9) Uani 1 2 d S
H5 H 0.5000 1.0230 0.6248 0.090 Uiso 1 2 calc SR
C6 C 0.5000 0.8924(2) 0.7215(2) 0.0622(8) Uani 1 2 d S
H6 H 0.5000 0.9267 0.7932 0.075 Uiso 1 2 calc SR
C7 C 0.5000 0.62264(19) 0.60899(19) 0.0423(6) Uani 1 2 d S
H7 H 0.5000 0.5827 0.5410 0.051 Uiso 1 2 calc SR
C8 C 0.5000 0.46849(19) 0.7255(2) 0.0550(7) Uani 1 2 d S
H8A H 0.5649 0.4462 0.7550 0.082 Uiso 0.50 1 calc PR
H8B H 0.4876 0.4363 0.6509 0.082 Uiso 0.50 1 calc PR
H8C H 0.4475 0.4485 0.7795 0.082 Uiso 0.50 1 calc PR
C9 C 0.73739(19) 0.6218(3) 0.7358(3) 0.0978(9) Uani 1 1 d .
H9A H 0.7274 0.6587 0.6635 0.147 Uiso 1 1 calc R
H9B H 0.7130 0.5516 0.7277 0.147 Uiso 1 1 calc R
H9C H 0.8086 0.6207 0.7547 0.147 Uiso 1 1 calc R
C10 C 0.7302(2) 0.81384(17) 0.8534(4) 0.1040(9) Uani 1 1 d .
H10A H 0.7065 0.8535 0.9194 0.156 Uiso 1 1 calc R
H10B H 0.7145 0.8506 0.7824 0.156 Uiso 1 1 calc R
H10C H 0.8025 0.8043 0.8593 0.156 Uiso 1 1 calc R
C11 C 0.7163(2) 0.6233(3) 0.9826(2) 0.1005(10) Uani 1 1 d .
H11A H 0.7891 0.6302 0.9851 0.151 Uiso 1 1 calc R
H11B H 0.6985 0.5507 0.9809 0.151 Uiso 1 1 calc R
H11C H 0.6872 0.6553 1.0508 0.151 Uiso 1 1 calc R
C100 C 0.5000 0.7819(3) 0.9790(3) 0.0686(10) Uani 1 2 d S
H10D H 0.4316 0.8041 0.9948 0.103 Uiso 0.50 1 calc PR
H10E H 0.5411 0.8416 0.9602 0.103 Uiso 0.50 1 calc PR
H10F H 0.5274 0.7478 1.0469 0.103 Uiso 0.50 1 calc PR
N2 N 0.5000 0.58217(18) 0.71185(17) 0.0388(5) Uani 1 2 d S
P1 P 0.66772(4) 0.68698(3) 0.85201(6) 0.05536(15) Uani 1 1 d .
F100 F 0.5000 0.74926(15) 0.40030(14) 0.0767(5) Uani 1 2 d S
F200 F 0.5000 0.56611(12) 0.95055(12) 0.0498(4) Uani 1 2 d S
Co1 Co 0.5000 0.681919(18) 0.842654(13) 0.03692(9) Uani 1 2 d S
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C6 C1 C2 116.1(2) .
C6 C1 Co1 131.86(19) .
C2 C1 Co1 112.07(19) .
C3 C2 C1 120.5(2) .
C3 C2 C7 124.8(2) .
C1 C2 C7 114.7(2) .
F100 C3 C4 118.9(2) .
F100 C3 C2 119.3(2) .
C4 C3 C2 121.8(3) .
C3 C4 C5 118.5(2) .
C3 C4 H4 120.8 .
C5 C4 H4 120.8 .
C6 C5 C4 121.1(3) .
C6 C5 H5 119.5 .
C4 C5 H5 119.5 .
C5 C6 C1 122.0(3) .
C5 C6 H6 119.0 .
C1 C6 H6 119.0 .
N2 C7 C2 114.5(2) .
N2 C7 H7 122.8 .
C2 C7 H7 122.8 .
N2 C8 H8A 109.5 .
N2 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
N2 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
P1 C9 H9A 109.5 .
P1 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
P1 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
P1 C10 H10A 109.5 .
P1 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
P1 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
P1 C11 H11A 109.5 .
P1 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
P1 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
Co1 C100 H10D 109.5 .
Co1 C100 H10E 109.5 .
H10D C100 H10E 109.5 .
Co1 C100 H10F 109.5 .
H10D C100 H10F 109.5 .
H10E C100 H10F 109.5 .
C7 N2 C8 119.9(2) .
C7 N2 Co1 115.62(18) .
C8 N2 Co1 124.45(16) .
C11 P1 C9 102.48(13) .
C11 P1 C10 103.61(17) .
C9 P1 C10 100.94(18) .
C11 P1 Co1 112.20(9) .
C9 P1 Co1 117.03(10) .
C10 P1 Co1 118.47(10) .
C1 Co1 F200 172.32(10) .
C1 Co1 N2 83.17(11) .
F200 Co1 N2 89.14(7) .
C1 Co1 C100 97.91(11) .
F200 Co1 C100 89.77(12) .
N2 Co1 C100 178.91(13) .
C1 Co1 P1 90.901(17) .
F200 Co1 P1 89.524(14) .
N2 Co1 P1 93.203(17) .
C100 Co1 P1 86.787(17) .
C1 Co1 P1 90.901(17) 3_655
F200 Co1 P1 89.524(14) 3_655
N2 Co1 P1 93.203(17) 3_655
C100 Co1 P1 86.787(17) 3_655
P1 Co1 P1 173.51(4) 3_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.406(4) .
C1 C2 1.418(3) .
C1 Co1 1.906(3) .
C2 C3 1.395(3) .
C2 C7 1.444(4) .
C3 F100 1.355(3) .
C3 C4 1.367(4) .
C4 C5 1.382(5) .
C4 H4 0.9300 .
C5 C6 1.377(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 N2 1.284(3) .
C7 H7 0.9300 .
C8 N2 1.465(3) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 P1 1.815(3) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 P1 1.821(2) .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 P1 1.815(2) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C100 Co1 2.016(3) .
C100 H10D 0.9600 .
C100 H10E 0.9600 .
C100 H10F 0.9600 .
N2 Co1 1.966(2) .
P1 Co1 2.2068(7) .
F200 Co1 1.9285(15) .
Co1 P1 2.2068(7) 3_655
