#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:10:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179655 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/08/4510885.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_4510885
loop_
_publ_author_name
'Croitor, Lilia'
'Coropceanu, Eduard B.'
'Chisca, Diana'
'Baca, Svetlana G.'
'van Leusen, Jan'
'Kögerler, Paul'
'Bourosh, Polina'
'Kravtsov, Victor Ch.'
'Grabco, Daria'
'Pyrtsac, Constantin'
'Fonari, Marina S.'
_publ_section_title
;
 Effects of Anion and Bipyridyl Bridging Ligand Identity on the Co(II)
 Coordination Networks
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3015
_journal_paper_doi               10.1021/cg500646r
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C28 H24 Co F6 N4 O5'
_chemical_formula_sum            'C28 H24 Co F6 N4 O5'
_chemical_formula_weight         669.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           171
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 62'
_symmetry_space_group_name_H-M   'P 62'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   10.0283(3)
_cell_length_b                   10.0283(3)
_cell_length_c                   26.8510(10)
_cell_measurement_reflns_used    1095
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8858
_cell_measurement_theta_min      3.2619
_cell_volume                     2338.55(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω 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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4437
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1023
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2230
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0586P)²+0.5872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                1667
_reflns_number_total             2230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500646r_si_001.cif
_cod_data_source_block           comp_4
_cod_depositor_comments
'Adding full bibliography for 4510882--4510886.cif.'
_cod_original_cell_volume        2338.54(13)
_cod_database_code               4510885
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z'
'y, -x+y, z+2/3'
'x-y, x, z+1/3'
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
Co1 Co 1.0000 1.0000 0.81435(9) 0.0474(3) Uani 1 2 d S . .
C13 C 0.6360(8) 0.8355(8) 0.7976(3) 0.085(2) Uani 1 1 d D . .
F1 F 0.5040(18) 0.799(3) 0.8727(6) 0.199(13) Uani 0.56(4) 1 d PD A 1
F2 F 0.389(2) 0.791(5) 0.8069(8) 0.211(14) Uani 0.56(4) 1 d PD A 1
F3 F 0.428(3) 0.6111(18) 0.8238(14) 0.247(17) Uani 0.56(4) 1 d PD A 1
C14 C 0.486(3) 0.758(2) 0.8269(7) 0.129(4) Uani 0.56(4) 1 d PD A 1
F1A F 0.363(2) 0.684(4) 0.8153(14) 0.192(17) Uani 0.44(4) 1 d PD A 2
F2A F 0.505(5) 0.661(7) 0.862(2) 0.35(3) Uani 0.44(4) 1 d PD A 2
F3A F 0.519(5) 0.873(5) 0.862(2) 0.38(3) Uani 0.44(4) 1 d PD A 2
C14A C 0.500(3) 0.762(3) 0.8334(11) 0.129(4) Uani 0.44(4) 1 d PD A 2
O1 O 0.7582(4) 0.8955(4) 0.81937(17) 0.0658(10) Uani 1 1 d . A .
O2 O 0.6081(8) 0.8202(9) 0.7527(2) 0.140(3) Uani 1 1 d . A .
N1 N 0.9799(5) 0.8357(5) 0.75865(16) 0.0536(12) Uani 1 1 d . . .
N2 N 0.9854(5) 0.8424(5) 0.87111(15) 0.0527(11) Uani 1 1 d . . .
C1 C 0.8753(7) 0.6873(6) 0.76119(19) 0.0586(14) Uani 1 1 d . . .
H1 H 0.8092 0.6530 0.7884 0.070 Uiso 1 1 calc R . .
C2 C 0.8592(7) 0.5817(7) 0.72581(19) 0.0600(14) Uani 1 1 d . . .
H2 H 0.7868 0.4782 0.7302 0.072 Uiso 1 1 calc R . .
C3 C 0.9496(7) 0.6279(6) 0.6839(2) 0.0555(14) Uani 1 1 d . . .
C4 C 1.0607(9) 0.7809(7) 0.6816(2) 0.0791(19) Uani 1 1 d . . .
H4 H 1.1302 0.8179 0.6553 0.095 Uiso 1 1 calc R . .
C5 C 1.0678(9) 0.8781(7) 0.7188(2) 0.077(2) Uani 1 1 d . . .
H5 H 1.1405 0.9820 0.7155 0.092 Uiso 1 1 calc R . .
C6 C 0.9360(8) 0.5214(7) 0.6432(3) 0.0662(15) Uani 1 1 d . . .
H6A H 0.9379 0.5687 0.6115 0.079 Uiso 1 1 calc R . .
H6B H 0.8371 0.4277 0.6461 0.079 Uiso 1 1 calc R . .
C7 C 1.0824(6) 0.7891(6) 0.8734(2) 0.0528(13) Uani 1 1 d . . .
H7 H 1.1574 0.8198 0.8488 0.063 Uiso 1 1 calc R . .
C8 C 1.0794(7) 0.6907(6) 0.9100(2) 0.0591(14) Uani 1 1 d . . .
H8 H 1.1511 0.6576 0.9097 0.071 Uiso 1 1 calc R . .
C9 C 0.9693(8) 0.6417(7) 0.94706(19) 0.0638(16) Uani 1 1 d . . .
C10 C 0.8657(9) 0.6964(8) 0.9443(2) 0.079(2) Uani 1 1 d . . .
H10 H 0.7876 0.6659 0.9678 0.095 Uiso 1 1 calc R . .
C11 C 0.8798(8) 0.7948(7) 0.9069(2) 0.0692(18) Uani 1 1 d . . .
H11 H 0.8107 0.8310 0.9064 0.083 Uiso 1 1 calc R . .
C12 C 0.9508(10) 0.5319(8) 0.9888(2) 0.086(2) Uani 1 1 d . . .
H12A H 0.9653 0.5857 1.0201 0.103 Uiso 1 1 calc R . .
H12B H 0.8453 0.4473 0.9882 0.103 Uiso 1 1 calc R . .
O1W O 0.5000 1.0000 0.6918(5) 0.359(16) 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'
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 172.7(3) . 4_775
O1 Co1 N2 87.63(17) . 4_775
O1 Co1 N2 87.18(17) 4_775 4_775
O1 Co1 N2 87.18(17) . .
O1 Co1 N2 87.63(17) 4_775 .
N2 Co1 N2 89.6(2) 4_775 .
O1 Co1 N1 91.12(17) . .
O1 Co1 N1 93.95(18) 4_775 .
N2 Co1 N1 178.20(19) 4_775 .
N2 Co1 N1 89.08(13) . .
O1 Co1 N1 93.95(18) . 4_775
O1 Co1 N1 91.12(17) 4_775 4_775
N2 Co1 N1 89.08(13) 4_775 4_775
N2 Co1 N1 178.2(2) . 4_775
N1 Co1 N1 92.3(2) . 4_775
O1 C13 O2 130.2(7) . .
O1 C13 C14 120.0(9) . .
O2 C13 C14 109.7(9) . .
O1 C13 C14A 111.9(11) . .
O2 C13 C14A 117.8(12) . .
C14 C13 C14A 8.2(14) . .
F1 C14 F3 109.8(16) . .
F1 C14 F2 108.5(15) . .
F3 C14 F2 107.6(15) . .
F1 C14 C13 112.8(14) . .
F3 C14 C13 108.6(14) . .
F2 C14 C13 109.5(14) . .
F2A C14A F3A 106(3) . .
F2A C14A F1A 101(2) . .
F3A C14A F1A 113(3) . .
F2A C14A C13 112(2) . .
F3A C14A C13 104(2) . .
F1A C14A C13 119(2) . .
C13 O1 Co1 147.3(5) . .
C5 N1 C1 115.5(5) . .
C5 N1 Co1 121.7(4) . .
C1 N1 Co1 122.7(3) . .
C7 N2 C11 115.8(5) . .
C7 N2 Co1 122.4(3) . .
C11 N2 Co1 121.8(4) . .
N1 C1 C2 123.6(5) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 C2 C3 120.3(5) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C2 C3 C4 116.3(5) . .
C2 C3 C6 123.5(5) . .
C4 C3 C6 120.1(6) . .
C5 C4 C3 119.1(6) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
N1 C5 C4 125.0(6) . .
N1 C5 H5 117.5 . .
C4 C5 H5 117.5 . .
C3 C6 C6 114.2(5) . 4_765
C3 C6 H6A 108.7 . .
C6 C6 H6A 108.7 4_765 .
C3 C6 H6B 108.7 . .
C6 C6 H6B 108.7 4_765 .
H6A C6 H6B 107.6 . .
N2 C7 C8 124.2(5) . .
N2 C7 H7 117.9 . .
C8 C7 H7 117.9 . .
C9 C8 C7 119.6(5) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C8 C9 C10 116.2(5) . .
C8 C9 C12 125.2(6) . .
C10 C9 C12 118.6(6) . .
C11 C10 C9 119.6(6) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
N2 C11 C10 124.6(5) . .
N2 C11 H11 117.7 . .
C10 C11 H11 117.7 . .
C12 C12 C9 117.8(6) 4_765 .
C12 C12 H12A 107.8 4_765 .
C9 C12 H12A 107.8 . .
C12 C12 H12B 107.8 4_765 .
C9 C12 H12B 107.8 . .
H12A C12 H12B 107.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.111(3) .
Co1 O1 2.111(3) 4_775
Co1 N2 2.147(5) 4_775
Co1 N2 2.147(5) .
Co1 N1 2.159(4) .
Co1 N1 2.159(5) 4_775
C13 O1 1.212(8) .
C13 O2 1.229(8) .
C13 C14 1.52(3) .
C13 C14A 1.52(3) .
F1 C14 1.282(15) .
F2 C14 1.294(15) .
F3 C14 1.286(14) .
F1A C14A 1.291(16) .
F2A C14A 1.281(16) .
F3A C14A 1.285(16) .
N1 C5 1.315(7) .
N1 C1 1.326(7) .
N2 C7 1.325(7) .
N2 C11 1.330(7) .
C1 C2 1.371(7) .
C1 H1 0.9300 .
C2 C3 1.372(8) .
C2 H2 0.9300 .
C3 C4 1.374(8) .
C3 C6 1.485(8) .
C4 C5 1.371(8) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C6 1.543(10) 4_765
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.383(7) .
C7 H7 0.9300 .
C8 C9 1.381(8) .
C8 H8 0.9300 .
C9 C10 1.399(9) .
C9 C12 1.516(8) .
C10 C11 1.364(8) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C12 1.419(12) 4_765
C12 H12A 0.9700 .
C12 H12B 0.9700 .
