#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:19:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179917 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/12/7021250.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_7021250
loop_
_publ_author_name
'Li, Junye'
'Zheng, Tingting'
'Sun, Hongjian'
'Xu, Wengang'
'Li, Xiaoyan'
_publ_section_title
;
 Selective C-F/C-H bond activation of fluoroarenes by cobalt complex
 supported with phosphine ligands.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5740
_journal_page_last               5748
_journal_paper_doi               10.1039/c3dt33074e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C15 H27 Cl Co F5 P3'
_chemical_formula_sum            'C15 H27 Cl Co F5 P3'
_chemical_formula_weight         489.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 94.067(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.067(4)
_cell_length_b                   9.121(2)
_cell_length_c                   32.289(8)
_cell_measurement_reflns_used    4569
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.03
_cell_volume                     4426.2(19)
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0924
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            12132
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadbas
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bolck
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.875
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0424
_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          0.1042
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                3430
_reflns_number_total             4356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt33074e.txt
_cod_data_source_block           test
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4426.3(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7021250
loop_
_symmetry_equiv_pos_as_xyz
'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, -y, -z'
'x, -y, 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
Co1 Co 0.18859(2) 0.96829(4) 0.143739(11) 0.03163(14) Uani 1 1 d .
P1 P 0.14473(5) 1.14401(8) 0.18531(2) 0.0367(2) Uani 1 1 d .
P2 P 0.08233(5) 0.80058(9) 0.15992(3) 0.0435(2) Uani 1 1 d .
P3 P 0.25443(5) 0.82268(10) 0.10023(3) 0.0432(2) Uani 1 1 d .
F1 F 0.00695(16) 0.9807(3) 0.08288(8) 0.0823(7) Uani 1 1 d .
F2 F -0.0374(2) 1.1468(4) 0.01767(9) 0.1274(13) Uani 1 1 d .
F3 F 0.0764(4) 1.3547(4) -0.00787(10) 0.177(2) Uani 1 1 d .
F4 F 0.2397(3) 1.3908(3) 0.03453(10) 0.1382(15) Uani 1 1 d .
F5 F 0.28558(18) 1.2235(3) 0.10066(8) 0.0816(7) Uani 1 1 d .
Cl1 Cl 0.30905(5) 0.93124(10) 0.19114(3) 0.0554(2) Uani 1 1 d .
C1 C 0.0684(3) 1.0823(4) 0.07215(11) 0.0592(10) Uani 1 1 d .
C2 C 0.0423(4) 1.1667(6) 0.03855(13) 0.0836(15) Uani 1 1 d .
C3 C 0.0996(5) 1.2701(6) 0.02566(14) 0.101(2) Uani 1 1 d .
C4 C 0.1809(5) 1.2894(5) 0.04694(15) 0.0912(17) Uani 1 1 d .
C5 C 0.2034(3) 1.2004(4) 0.08091(12) 0.0602(10) Uani 1 1 d .
C6 C 0.1495(2) 1.0930(4) 0.09556(10) 0.0462(8) Uani 1 1 d .
C7 C 0.0413(2) 1.2417(4) 0.17140(13) 0.0630(10) Uani 1 1 d .
H7A H -0.0071 1.1732 0.1690 0.094 Uiso 1 1 calc R
H7B H 0.0458 1.2909 0.1453 0.094 Uiso 1 1 calc R
H7C H 0.0309 1.3124 0.1925 0.094 Uiso 1 1 calc R
C8 C 0.2250(2) 1.2925(4) 0.19106(12) 0.0560(9) Uani 1 1 d .
H8A H 0.2104 1.3549 0.2135 0.084 Uiso 1 1 calc R
H8B H 0.2234 1.3484 0.1658 0.084 Uiso 1 1 calc R
H8C H 0.2835 1.2526 0.1969 0.084 Uiso 1 1 calc R
C9 C 0.1339(2) 1.0950(4) 0.23926(10) 0.0545(9) Uani 1 1 d .
H9A H 0.1861 1.0431 0.2498 0.082 Uiso 1 1 calc R
H9B H 0.0825 1.0337 0.2412 0.082 Uiso 1 1 calc R
H9C H 0.1272 1.1825 0.2553 0.082 Uiso 1 1 calc R
C10 C -0.0272(2) 0.8591(4) 0.17454(14) 0.0708(12) Uani 1 1 d .
H10A H -0.0609 0.7749 0.1819 0.106 Uiso 1 1 calc R
H10B H -0.0579 0.9088 0.1516 0.106 Uiso 1 1 calc R
H10C H -0.0202 0.9244 0.1979 0.106 Uiso 1 1 calc R
C11 C 0.1198(3) 0.6917(4) 0.20556(13) 0.0730(12) Uani 1 1 d .
H11A H 0.0755 0.6197 0.2108 0.110 Uiso 1 1 calc R
H11B H 0.1289 0.7550 0.2292 0.110 Uiso 1 1 calc R
H11C H 0.1747 0.6435 0.2006 0.110 Uiso 1 1 calc R
C12 C 0.0448(3) 0.6553(4) 0.12407(14) 0.0738(12) Uani 1 1 d .
H12A H 0.0948 0.5970 0.1173 0.111 Uiso 1 1 calc R
H12B H 0.0172 0.6979 0.0992 0.111 Uiso 1 1 calc R
H12C H 0.0025 0.5944 0.1369 0.111 Uiso 1 1 calc R
C13 C 0.2921(3) 0.6451(4) 0.12046(13) 0.0641(10) Uani 1 1 d .
H13A H 0.3291 0.5995 0.1012 0.096 Uiso 1 1 calc R
H13B H 0.2415 0.5838 0.1242 0.096 Uiso 1 1 calc R
H13C H 0.3255 0.6584 0.1466 0.096 Uiso 1 1 calc R
C14 C 0.1961(3) 0.7782(5) 0.05065(12) 0.0733(12) Uani 1 1 d .
H14A H 0.2308 0.7099 0.0360 0.110 Uiso 1 1 calc R
H14B H 0.1872 0.8660 0.0345 0.110 Uiso 1 1 calc R
H14C H 0.1395 0.7352 0.0553 0.110 Uiso 1 1 calc R
C15 C 0.3582(3) 0.9005(5) 0.08506(15) 0.0795(13) Uani 1 1 d .
H15A H 0.3968 0.9196 0.1094 0.119 Uiso 1 1 calc R
H15B H 0.3462 0.9904 0.0703 0.119 Uiso 1 1 calc R
H15C H 0.3864 0.8325 0.0675 0.119 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'
Cl Cl 0.1484 0.1585 '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'
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
C6 Co1 P3 88.16(10)
C6 Co1 P1 88.60(10)
P3 Co1 P1 168.67(4)
C6 Co1 P2 112.75(11)
P3 Co1 P2 95.47(4)
P1 Co1 P2 95.79(4)
C6 Co1 Cl1 141.09(11)
P3 Co1 Cl1 88.08(4)
P1 Co1 Cl1 87.63(3)
P2 Co1 Cl1 106.16(4)
C8 P1 C9 100.94(17)
C8 P1 C7 102.23(18)
C9 P1 C7 102.88(19)
C8 P1 Co1 112.05(13)
C9 P1 Co1 116.93(12)
C7 P1 Co1 119.31(13)
C12 P2 C10 97.5(2)
C12 P2 C11 100.4(2)
C10 P2 C11 100.5(2)
C12 P2 Co1 121.93(15)
C10 P2 Co1 121.31(13)
C11 P2 Co1 111.28(14)
C15 P3 C14 102.8(2)
C15 P3 C13 101.1(2)
C14 P3 C13 103.7(2)
C15 P3 Co1 111.67(14)
C14 P3 Co1 118.80(14)
C13 P3 Co1 116.57(14)
F1 C1 C2 114.8(4)
F1 C1 C6 119.4(3)
C2 C1 C6 125.7(4)
F2 C2 C3 120.1(5)
F2 C2 C1 121.2(5)
C3 C2 C1 118.7(5)
F3 C3 C2 120.3(6)
F3 C3 C4 119.8(6)
C2 C3 C4 119.8(4)
F4 C4 C3 121.1(5)
F4 C4 C5 120.2(6)
C3 C4 C5 118.7(5)
F5 C5 C6 119.1(3)
F5 C5 C4 116.1(4)
C6 C5 C4 124.8(5)
C5 C6 C1 112.3(3)
C5 C6 Co1 121.8(3)
C1 C6 Co1 125.9(3)
P1 C7 H7A 109.5
P1 C7 H7B 109.5
H7A C7 H7B 109.5
P1 C7 H7C 109.5
H7A C7 H7C 109.5
H7B C7 H7C 109.5
P1 C8 H8A 109.5
P1 C8 H8B 109.5
H8A C8 H8B 109.5
P1 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
P2 C10 H10A 109.5
P2 C10 H10B 109.5
H10A C10 H10B 109.5
P2 C10 H10C 109.5
H10A C10 H10C 109.5
H10B C10 H10C 109.5
P2 C11 H11A 109.5
P2 C11 H11B 109.5
H11A C11 H11B 109.5
P2 C11 H11C 109.5
H11A C11 H11C 109.5
H11B C11 H11C 109.5
P2 C12 H12A 109.5
P2 C12 H12B 109.5
H12A C12 H12B 109.5
P2 C12 H12C 109.5
H12A C12 H12C 109.5
H12B C12 H12C 109.5
P3 C13 H13A 109.5
P3 C13 H13B 109.5
H13A C13 H13B 109.5
P3 C13 H13C 109.5
H13A C13 H13C 109.5
H13B C13 H13C 109.5
P3 C14 H14A 109.5
P3 C14 H14B 109.5
H14A C14 H14B 109.5
P3 C14 H14C 109.5
H14A C14 H14C 109.5
H14B C14 H14C 109.5
P3 C15 H15A 109.5
P3 C15 H15B 109.5
H15A C15 H15B 109.5
P3 C15 H15C 109.5
H15A C15 H15C 109.5
H15B C15 H15C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Co1 C6 1.983(3)
Co1 P3 2.2179(10)
Co1 P1 2.2211(9)
Co1 P2 2.3011(10)
Co1 Cl1 2.3146(9)
P1 C8 1.816(3)
P1 C9 1.817(3)
P1 C7 1.823(3)
P2 C12 1.823(4)
P2 C10 1.828(4)
P2 C11 1.833(4)
P3 C15 1.815(4)
P3 C14 1.817(4)
P3 C13 1.822(4)
F1 C1 1.372(5)
F2 C2 1.348(6)
F3 C3 1.355(5)
F4 C4 1.360(6)
F5 C5 1.368(5)
C1 C2 1.365(5)
C1 C6 1.393(5)
C2 C3 1.363(8)
C3 C4 1.373(8)
C4 C5 1.387(6)
C5 C6 1.378(5)
C7 H7A 0.9600
C7 H7B 0.9600
C7 H7C 0.9600
C8 H8A 0.9600
C8 H8B 0.9600
C8 H8C 0.9600
C9 H9A 0.9600
C9 H9B 0.9600
C9 H9C 0.9600
C10 H10A 0.9600
C10 H10B 0.9600
C10 H10C 0.9600
C11 H11A 0.9600
C11 H11B 0.9600
C11 H11C 0.9600
C12 H12A 0.9600
C12 H12B 0.9600
C12 H12C 0.9600
C13 H13A 0.9600
C13 H13B 0.9600
C13 H13C 0.9600
C14 H14A 0.9600
C14 H14B 0.9600
C14 H14C 0.9600
C15 H15A 0.9600
C15 H15B 0.9600
C15 H15C 0.9600
