#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:48:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179514 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/11/4341188.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_4341188
loop_
_publ_author_name
'Büyükyazi, Mehtap'
'Hegemann, Corinna'
'Lehnen, Thomas'
'Tyrra, Wieland'
'Mathur, Sanjay'
_publ_section_title
;
 Molecular Co(II) and Co(III) Heteroarylalkenolates as Efficient
 Precursors for Chemical Vapor Deposition of Co3O4 Nanowires.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10928
_journal_page_last               10936
_journal_paper_doi               10.1021/ic501157e
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C30 H30 Co F6 N6 O2'
_chemical_formula_sum            'C30 H30 Co F6 N6 O2'
_chemical_formula_weight         679.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.34(2)
_cell_angle_beta                 69.36(2)
_cell_angle_gamma                83.75(2)
_cell_formula_units_Z            1
_cell_length_a                   8.796(3)
_cell_length_b                   9.262(3)
_cell_length_c                   10.669(4)
_cell_measurement_reflns_used    3261
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.67
_cell_measurement_theta_min      2.11
_cell_volume                     783.1(5)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'not measured'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'IPDS II (Stoe & Cie)'
_diffrn_measurement_method       'ω and φ 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  0.0549
_diffrn_reflns_av_sigmaI/netI    0.1172
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6660
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.9277
_exptl_absorpt_correction_T_min  0.7153
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The absorption correction (X-RED; Stoe & Cie, 2001)
was performed after optimizing the crystal shape
using X-SHAPE (Stoe & Cie, 1999).
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             349
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.725
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.725
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0306P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                1304
_reflns_number_total             3014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501157e_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;Adding full bibliography for 4341188--4341189.cif.

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      P-1
_cod_database_code               4341188
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.5000 1.0000 0.0000 0.0560(3) Uani 1 2 d S
F1 F 0.6828(4) 0.8397(4) 0.3801(3) 0.1437(11) Uani 1 1 d .
F2 F 0.7359(5) 0.6214(3) 0.3616(4) 0.216(2) Uani 1 1 d .
F3 F 0.8745(4) 0.7999(4) 0.2157(3) 0.1435(11) Uani 1 1 d .
O1 O 0.6054(3) 0.9190(2) 0.1454(2) 0.0654(7) Uani 1 1 d .
N1 N 0.3960(3) 0.7814(3) 0.0474(3) 0.0568(7) Uani 1 1 d .
N2 N 0.2890(4) 1.0694(3) 0.1532(3) 0.0618(8) Uani 1 1 d .
N3 N -0.1145(4) 1.2238(3) 0.4409(3) 0.0788(9) Uani 1 1 d .
C1 C 0.7237(7) 0.7561(5) 0.2909(6) 0.0906(13) Uani 1 1 d .
C2 C 0.6128(4) 0.7802(4) 0.2063(3) 0.0612(9) Uani 1 1 d .
C3 C 0.5402(5) 0.6619(4) 0.2055(4) 0.0712(10) Uani 1 1 d .
H3 H 0.5651 0.5703 0.2573 0.085 Uiso 1 1 calc R
C4 C 0.4287(4) 0.6558(3) 0.1358(3) 0.0588(9) Uani 1 1 d .
C5 C 0.3539(5) 0.5213(4) 0.1597(4) 0.0773(11) Uani 1 1 d .
H5 H 0.3771 0.4366 0.2207 0.093 Uiso 1 1 calc R
C6 C 0.2476(5) 0.5109(4) 0.0958(4) 0.0855(12) Uani 1 1 d .
H6 H 0.1993 0.4202 0.1119 0.103 Uiso 1 1 calc R
C7 C 0.2138(5) 0.6365(4) 0.0078(4) 0.0820(12) Uani 1 1 d .
H7 H 0.1415 0.6338 -0.0375 0.098 Uiso 1 1 calc R
C8 C 0.2887(5) 0.7663(4) -0.0120(4) 0.0729(11) Uani 1 1 d .
H8 H 0.2635 0.8515 -0.0715 0.087 Uiso 1 1 calc R
C9 C 0.1399(5) 1.0807(4) 0.1455(4) 0.0690(10) Uani 1 1 d .
H9 H 0.1272 1.0546 0.0715 0.083 Uiso 1 1 calc R
C10 C 0.0039(5) 1.1277(4) 0.2379(4) 0.0702(10) Uani 1 1 d .
H10 H -0.0963 1.1310 0.2261 0.084 Uiso 1 1 calc R
C11 C 0.0158(5) 1.1705(3) 0.3494(4) 0.0635(10) Uani 1 1 d .
C12 C 0.1703(5) 1.1554(4) 0.3602(4) 0.0668(10) Uani 1 1 d .
H12 H 0.1862 1.1787 0.4341 0.080 Uiso 1 1 calc R
C13 C 0.2990(5) 1.1066(3) 0.2630(4) 0.0650(10) Uani 1 1 d .
H13 H 0.4001 1.0987 0.2739 0.078 Uiso 1 1 calc R
C14 C -0.2736(5) 1.2323(5) 0.4293(4) 0.1036(14) Uani 1 1 d .
H14A H -0.3510 1.2661 0.5054 0.155 Uiso 1 1 calc R
H14B H -0.3033 1.1350 0.4309 0.155 Uiso 1 1 calc R
H14C H -0.2726 1.3017 0.3440 0.155 Uiso 1 1 calc R
C15 C -0.0966(6) 1.2747(4) 0.5531(4) 0.1019(14) Uani 1 1 d .
H15A H -0.2001 1.3088 0.6065 0.153 Uiso 1 1 calc R
H15B H -0.0210 1.3555 0.5151 0.153 Uiso 1 1 calc R
H15C H -0.0570 1.1932 0.6116 0.153 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'
Co Co 0.3494 0.9721 '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'
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'
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
O1 Co1 O1 180.0 2_675 .
O1 Co1 N2 89.91(10) 2_675 2_675
O1 Co1 N2 90.09(10) . 2_675
O1 Co1 N2 90.09(10) 2_675 .
O1 Co1 N2 89.91(10) . .
N2 Co1 N2 180.00(14) 2_675 .
O1 Co1 N1 89.46(9) 2_675 2_675
O1 Co1 N1 90.54(9) . 2_675
N2 Co1 N1 91.15(10) 2_675 2_675
N2 Co1 N1 88.85(10) . 2_675
O1 Co1 N1 90.54(9) 2_675 .
O1 Co1 N1 89.46(9) . .
N2 Co1 N1 88.85(10) 2_675 .
N2 Co1 N1 91.15(10) . .
N1 Co1 N1 180.0 2_675 .
C2 O1 Co1 124.9(2) . .
C8 N1 C4 116.2(3) . .
C8 N1 Co1 118.9(2) . .
C4 N1 Co1 125.0(2) . .
C9 N2 C13 114.6(3) . .
C9 N2 Co1 123.2(2) . .
C13 N2 Co1 122.2(3) . .
C11 N3 C14 121.0(3) . .
C11 N3 C15 121.0(4) . .
C14 N3 C15 118.0(3) . .
F2 C1 F1 105.4(4) . .
F2 C1 F3 106.0(4) . .
F1 C1 F3 101.5(4) . .
F2 C1 C2 116.7(4) . .
F1 C1 C2 112.8(4) . .
F3 C1 C2 113.0(4) . .
O1 C2 C3 130.6(3) . .
O1 C2 C1 110.9(3) . .
C3 C2 C1 118.5(3) . .
C2 C3 C4 129.1(3) . .
C2 C3 H3 115.5 . .
C4 C3 H3 115.5 . .
N1 C4 C5 120.2(3) . .
N1 C4 C3 120.0(3) . .
C5 C4 C3 119.8(3) . .
C6 C5 C4 121.6(3) . .
C6 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
C5 C6 C7 118.4(3) . .
C5 C6 H6 120.8 . .
C7 C6 H6 120.8 . .
C6 C7 C8 118.2(4) . .
C6 C7 H7 120.9 . .
C8 C7 H7 120.9 . .
N1 C8 C7 125.4(3) . .
N1 C8 H8 117.3 . .
C7 C8 H8 117.3 . .
N2 C9 C10 125.2(3) . .
N2 C9 H9 117.4 . .
C10 C9 H9 117.4 . .
C9 C10 C11 120.1(4) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
N3 C11 C10 122.3(4) . .
N3 C11 C12 122.7(4) . .
C10 C11 C12 115.1(4) . .
C13 C12 C11 120.7(3) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
N2 C13 C12 124.4(4) . .
N2 C13 H13 117.8 . .
C12 C13 H13 117.8 . .
N3 C14 H14A 109.5 . .
N3 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N3 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N3 C15 H15A 109.5 . .
N3 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N3 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
_geom_bond_site_symmetry_2
Co1 O1 2.016(2) 2_675
Co1 O1 2.016(2) .
Co1 N2 2.167(3) 2_675
Co1 N2 2.168(3) .
Co1 N1 2.172(3) 2_675
Co1 N1 2.172(3) .
F1 C1 1.316(5) .
F2 C1 1.287(4) .
F3 C1 1.326(5) .
O1 C2 1.280(3) .
N1 C8 1.345(4) .
N1 C4 1.361(4) .
N2 C9 1.334(4) .
N2 C13 1.339(4) .
N3 C11 1.363(4) .
N3 C14 1.440(5) .
N3 C15 1.461(4) .
C1 C2 1.510(5) .
C2 C3 1.330(4) .
C3 C4 1.437(4) .
C3 H3 0.9300 .
C4 C5 1.392(4) .
C5 C6 1.361(5) .
C5 H5 0.9300 .
C6 C7 1.362(5) .
C6 H6 0.9300 .
C7 C8 1.365(4) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.371(5) .
C9 H9 0.9300 .
C10 C11 1.390(5) .
C10 H10 0.9300 .
C11 C12 1.393(5) .
C12 C13 1.369(4) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N2 Co1 O1 C2 -78.2(3) 2_675
N2 Co1 O1 C2 101.8(3) .
N1 Co1 O1 C2 -169.4(3) 2_675
N1 Co1 O1 C2 10.6(3) .
O1 Co1 N1 C8 -7.2(3) 2_675
O1 Co1 N1 C8 172.8(3) .
N2 Co1 N1 C8 -97.1(3) 2_675
N2 Co1 N1 C8 82.9(3) .
O1 Co1 N1 C4 173.9(3) 2_675
O1 Co1 N1 C4 -6.1(3) .
N2 Co1 N1 C4 84.0(3) 2_675
N2 Co1 N1 C4 -96.0(3) .
O1 Co1 N2 C9 27.8(2) 2_675
O1 Co1 N2 C9 -152.2(2) .
N1 Co1 N2 C9 117.2(3) 2_675
N1 Co1 N2 C9 -62.8(3) .
O1 Co1 N2 C13 -151.3(2) 2_675
O1 Co1 N2 C13 28.7(2) .
N1 Co1 N2 C13 -61.8(2) 2_675
N1 Co1 N2 C13 118.2(2) .
Co1 O1 C2 C3 -9.7(5) .
Co1 O1 C2 C1 170.4(3) .
F2 C1 C2 O1 177.3(4) .
F1 C1 C2 O1 55.0(5) .
F3 C1 C2 O1 -59.4(5) .
F2 C1 C2 C3 -2.6(7) .
F1 C1 C2 C3 -124.9(4) .
F3 C1 C2 C3 120.7(4) .
O1 C2 C3 C4 -0.8(7) .
C1 C2 C3 C4 179.0(4) .
C8 N1 C4 C5 0.5(5) .
Co1 N1 C4 C5 179.4(2) .
C8 N1 C4 C3 -179.1(3) .
Co1 N1 C4 C3 -0.2(4) .
C2 C3 C4 N1 6.0(6) .
C2 C3 C4 C5 -173.6(4) .
N1 C4 C5 C6 0.3(6) .
C3 C4 C5 C6 180.0(4) .
C4 C5 C6 C7 -0.7(6) .
C5 C6 C7 C8 0.2(6) .
C4 N1 C8 C7 -1.1(5) .
Co1 N1 C8 C7 180.0(3) .
C6 C7 C8 N1 0.7(6) .
C13 N2 C9 C10 0.9(5) .
Co1 N2 C9 C10 -178.2(3) .
N2 C9 C10 C11 1.0(5) .
C14 N3 C11 C10 2.6(5) .
C15 N3 C11 C10 -177.0(3) .
C14 N3 C11 C12 -177.6(3) .
C15 N3 C11 C12 2.8(5) .
C9 C10 C11 N3 177.3(3) .
C9 C10 C11 C12 -2.5(5) .
N3 C11 C12 C13 -177.6(3) .
C10 C11 C12 C13 2.2(5) .
C9 N2 C13 C12 -1.2(5) .
Co1 N2 C13 C12 177.9(2) .
C11 C12 C13 N2 -0.4(5) .
