#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:18:39 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268781 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/78/7707851.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_7707851
loop_
_publ_author_name
'Klotzsche, Max'
'Barreca, Davide'
'Bigiani, Lorenzo'
'Seraglia, Roberta'
'Gasparotto, Alberto'
'Vanin, Laura'
'Jandl, Christian'
'Pöthig, Alexander'
'Roverso, Marco'
'Bogialli, Sara'
'Tabacchi, Gloria'
'Fois, Ettore'
'Callone, Emanuela'
'Dirè, Sandra'
'Maccato, Chiara'
_publ_section_title
;
 Facile preparation of a cobalt diamine diketonate adduct as a potential
 vapor phase precursor for Co₃O₄films.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10374
_journal_page_last               10385
_journal_paper_doi               10.1039/d1dt01650d
_journal_volume                  50
_journal_year                    2021
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C16 H24 Co F6 N2 O4'
_chemical_formula_sum            'C16 H24 Co F6 N2 O4'
_chemical_formula_weight         481.30
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-05-07 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.719(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8629(6)
_cell_length_b                   13.2939(9)
_cell_length_c                   17.7715(12)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.7264
_cell_measurement_theta_min      2.2931
_cell_volume                     2092.9(2)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL (Sheldrick, 2017), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32587
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.0294P)²+2.6364P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                1940
_reflns_number_total             2135
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d1dt01650d2.cif
_cod_data_source_block           Cotfa2TMEDA
_cod_depositor_comments          'Adding full bibliography for 7707851.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7707851
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co Uani 0.50000 0.50559(2) 0.25000 1.000 0.0181(1) d STP . .
F1 F Uani 0.86453(12) 0.62694(8) 0.47924(6) 1.000 0.0370(3) d . . .
F2 F Uani 0.95396(13) 0.55008(16) 0.38582(8) 1.000 0.0745(6) d . . .
F3 F Uani 0.82977(17) 0.46980(9) 0.46799(9) 1.000 0.0628(5) d . . .
O1 O Uani 0.67591(13) 0.50837(8) 0.32808(7) 1.000 0.0231(3) d . . .
O2 O Uani 0.39455(12) 0.61275(9) 0.31495(6) 1.000 0.0237(3) d . . .
N1 N Uani 0.38176(16) 0.38194(11) 0.30534(8) 1.000 0.0252(4) d . . .
C1 C Uani 0.4181(2) 0.29162(14) 0.26073(10) 1.000 0.0357(6) d . . .
C2 C Uani 0.4353(2) 0.36918(14) 0.38423(9) 1.000 0.0302(5) d . . .
C3 C Uani 0.2166(2) 0.39665(16) 0.30571(12) 1.000 0.0389(6) d . . .
C4 C Uani 0.83551(19) 0.55487(13) 0.42881(10) 1.000 0.0283(5) d . . .
C5 C Uani 0.68930(16) 0.56978(12) 0.38223(8) 1.000 0.0193(4) d . . .
C6 C Uani 0.59068(17) 0.64183(12) 0.40590(9) 1.000 0.0211(4) d . . .
C7 C Uani 0.44505(18) 0.65753(12) 0.37234(9) 1.000 0.0221(4) d . . .
C8 C Uani 0.3448(2) 0.73324(16) 0.40877(11) 1.000 0.0375(6) d . . .
H1A H Uiso 0.35289 0.28986 0.21455 1.000 0.0430 c RU . .
H1B H Uiso 0.39714 0.23052 0.29050 1.000 0.0430 c RU . .
H2A H Uiso 0.54459 0.35783 0.38576 1.000 0.0450 c RU . .
H2B H Uiso 0.38451 0.31129 0.40638 1.000 0.0450 c RU . .
H2C H Uiso 0.41230 0.42996 0.41291 1.000 0.0450 c RU . .
H3A H Uiso 0.17765 0.40548 0.25394 1.000 0.0580 c RU . .
H3B H Uiso 0.19350 0.45658 0.33533 1.000 0.0580 c RU . .
H3C H Uiso 0.16917 0.33765 0.32809 1.000 0.0580 c RU . .
H6 H Uiso 0.62139 0.68353 0.44698 1.000 0.0250 c RU . .
H8A H Uiso 0.34874 0.79697 0.38119 1.000 0.0560 c RU . .
H8B H Uiso 0.37948 0.74397 0.46103 1.000 0.0560 c RU . .
H8C H Uiso 0.24078 0.70817 0.40786 1.000 0.0560 c RU . .
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O2 87.55(4) . . . yes
O1 Co1 N1 94.22(5) . . . yes
O1 Co1 O1 177.94(4) . . 2_655 yes
O1 Co1 O2 91.03(4) . . 2_655 yes
O1 Co1 N1 87.33(5) . . 2_655 yes
O2 Co1 N1 92.05(5) . . . yes
O1 Co1 O2 91.03(4) 2_655 . . yes
O2 Co1 O2 93.21(5) . . 2_655 yes
O2 Co1 N1 172.72(5) . . 2_655 yes
O1 Co1 N1 87.33(5) 2_655 . . yes
O2 Co1 N1 172.72(5) 2_655 . . yes
N1 Co1 N1 83.16(5) . . 2_655 yes
O1 Co1 O2 87.55(4) 2_655 . 2_655 yes
O1 Co1 N1 94.22(5) 2_655 . 2_655 yes
O2 Co1 N1 92.05(5) 2_655 . 2_655 yes
Co1 O1 C5 125.24(10) . . . yes
Co1 O2 C7 128.61(10) . . . yes
Co1 N1 C1 104.65(10) . . . yes
Co1 N1 C2 111.53(11) . . . yes
Co1 N1 C3 112.89(11) . . . yes
C1 N1 C2 110.28(14) . . . yes
C1 N1 C3 109.97(14) . . . yes
C2 N1 C3 107.54(14) . . . yes
N1 C1 C1 111.18(15) . . 2_655 yes
F1 C4 F2 106.48(15) . . . yes
F1 C4 F3 105.61(15) . . . yes
F1 C4 C5 114.48(14) . . . yes
F2 C4 F3 107.82(16) . . . yes
F2 C4 C5 111.66(14) . . . yes
F3 C4 C5 110.40(14) . . . yes
O1 C5 C4 112.75(13) . . . yes
O1 C5 C6 129.65(14) . . . yes
C4 C5 C6 117.51(14) . . . no
C5 C6 C7 123.58(14) . . . no
O2 C7 C6 124.76(15) . . . yes
O2 C7 C8 117.91(14) . . . yes
C6 C7 C8 117.33(14) . . . no
N1 C1 H1A 109.00 . . . no
N1 C1 H1B 109.00 . . . no
H1A C1 H1B 108.00 . . . no
C1 C1 H1A 109.00 2_655 . . no
C1 C1 H1B 109.00 2_655 . . no
N1 C2 H2A 109.00 . . . no
N1 C2 H2B 109.00 . . . no
N1 C2 H2C 109.00 . . . no
H2A C2 H2B 109.00 . . . no
H2A C2 H2C 109.00 . . . no
H2B C2 H2C 109.00 . . . no
N1 C3 H3A 109.00 . . . no
N1 C3 H3B 109.00 . . . no
N1 C3 H3C 109.00 . . . no
H3A C3 H3B 109.00 . . . no
H3A C3 H3C 109.00 . . . no
H3B C3 H3C 109.00 . . . no
C5 C6 H6 118.00 . . . no
C7 C6 H6 118.00 . . . no
C7 C8 H8A 109.00 . . . no
C7 C8 H8B 109.00 . . . no
C7 C8 H8C 109.00 . . . no
H8A C8 H8B 109.00 . . . no
H8A C8 H8C 109.00 . . . no
H8B C8 H8C 109.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0561(12) . . yes
Co1 O2 2.0736(12) . . yes
Co1 N1 2.1976(15) . . yes
Co1 O1 2.0561(12) . 2_655 yes
Co1 O2 2.0736(12) . 2_655 yes
Co1 N1 2.1976(15) . 2_655 yes
F1 C4 1.332(2) . . yes
F2 C4 1.318(2) . . yes
F3 C4 1.330(2) . . yes
O1 C5 1.2648(19) . . yes
O2 C7 1.2520(19) . . yes
N1 C1 1.480(2) . . yes
N1 C2 1.476(2) . . yes
N1 C3 1.477(2) . . yes
C1 C1 1.512(3) . 2_655 no
C4 C5 1.530(2) . . no
C5 C6 1.371(2) . . no
C6 C7 1.421(2) . . no
C7 C8 1.502(3) . . no
C1 H1A 0.9900 . . no
C1 H1B 0.9900 . . no
C2 H2A 0.9800 . . no
C2 H2B 0.9800 . . no
C2 H2C 0.9800 . . no
C3 H3A 0.9800 . . no
C3 H3B 0.9800 . . no
C3 H3C 0.9800 . . no
C6 H6 0.9500 . . no
C8 H8A 0.9800 . . no
C8 H8B 0.9800 . . no
C8 H8C 0.9800 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2A O1 0.9800 2.5500 3.016(2) 109.00 . yes
C3 H3A O1 0.9800 2.4100 2.984(2) 117.00 2_655 yes
C6 H6 F1 0.9500 2.3400 2.7275(19) 104.00 . yes
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Co1 O1 C5 -7.66(12) . . . . no
N1 Co1 O1 C5 -99.54(13) . . . . no
O2 Co1 O1 C5 85.51(12) 2_655 . . . no
N1 Co1 O1 C5 177.52(13) 2_655 . . . no
O1 Co1 O2 C7 5.62(13) . . . . no
N1 Co1 O2 C7 99.76(14) . . . . no
O1 Co1 O2 C7 -172.88(13) 2_655 . . . no
O2 Co1 O2 C7 -85.28(13) 2_655 . . . no
O1 Co1 N1 C1 -101.04(10) . . . . no
O1 Co1 N1 C2 18.19(11) . . . . no
O1 Co1 N1 C3 139.39(12) . . . . no
O2 Co1 N1 C1 171.27(10) . . . . no
O2 Co1 N1 C2 -69.51(11) . . . . no
O2 Co1 N1 C3 51.70(12) . . . . no
O1 Co1 N1 C1 80.33(10) 2_655 . . . no
O1 Co1 N1 C2 -160.45(11) 2_655 . . . no
O1 Co1 N1 C3 -39.24(12) 2_655 . . . no
N1 Co1 N1 C1 -14.25(10) 2_655 . . . no
N1 Co1 N1 C2 104.98(11) 2_655 . . . no
N1 Co1 N1 C3 -133.82(13) 2_655 . . . no
Co1 O1 C5 C4 -177.95(10) . . . . no
Co1 O1 C5 C6 5.5(2) . . . . no
Co1 O2 C7 C6 -0.7(2) . . . . no
Co1 O2 C7 C8 179.45(11) . . . . no
Co1 N1 C1 C1 41.23(15) . . . 2_655 no
C2 N1 C1 C1 -78.83(17) . . . 2_655 no
C3 N1 C1 C1 162.74(15) . . . 2_655 no
N1 C1 C1 N1 -59.02(18) . . 2_655 2_655 no
F1 C4 C5 O1 170.57(13) . . . . no
F1 C4 C5 C6 -12.4(2) . . . . no
F2 C4 C5 O1 49.5(2) . . . . no
F2 C4 C5 C6 -133.46(17) . . . . no
F3 C4 C5 O1 -70.43(18) . . . . no
F3 C4 C5 C6 106.61(17) . . . . no
O1 C5 C6 C7 2.4(3) . . . . no
C4 C5 C6 C7 -174.03(15) . . . . no
C5 C6 C7 O2 -5.0(3) . . . . no
C5 C6 C7 C8 174.79(16) . . . . no
