#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:34:05 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301843 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/75/4517539.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_4517539
loop_
_publ_author_name
'Song, Xiao-Jiao'
'Xue, Xiao-Ming'
_publ_section_title
;
 Study on the Magneto-Structural Correlation of a New Dinuclear Cobalt(II)
 Complex with Double μ-Phenoxo Bridges.
;
_journal_issue                   14
_journal_name_full               'ACS omega'
_journal_page_first              8347
_journal_page_last               8354
_journal_paper_doi               10.1021/acsomega.0c00853
_journal_volume                  5
_journal_year                    2020
_chemical_formula_sum            'C17 H14 F3 N O2'
_chemical_formula_weight         321.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 97.64(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.420(2)
_cell_length_b                   43.948(9)
_cell_length_c                   7.635(2)
_cell_measurement_reflns_used    2937
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.79
_cell_volume                     1469.9(8)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5173
_diffrn_reflns_point_group_measured_fraction_full 0.763
_diffrn_reflns_point_group_measured_fraction_max 0.763
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         2.781
_exptl_absorpt_coefficient_mu    0.121
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       Strip
_exptl_crystal_F_000             664
_refine_diff_density_max         0.125
_refine_diff_density_min         -0.128
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   1.1(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         1966
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0337
_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)+(0.0388P)²+0.4966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0871
_reflns_Friedel_coverage         0.520
_reflns_Friedel_fraction_full    0.528
_reflns_Friedel_fraction_max     0.528
_reflns_number_gt                1845
_reflns_number_total             1966
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c00853_si_002.cif
_cod_data_source_block           11_a
_cod_depositor_comments
'Adding full bibliography for 4517538--4517539.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4517539
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F3 F 0.4054(5) -0.41846(4) 1.0575(3) 0.0522(5) Uani 1 1 d . . . . .
O2 O -0.0624(5) -0.36723(4) 0.1479(3) 0.0374(5) Uani 1 1 d . . . . .
H2 H -0.142887 -0.376006 0.224439 0.056 Uiso 1 1 calc R U . . .
F1 F 0.4319(6) -0.46700(5) 1.0513(4) 0.0687(7) Uani 1 1 d . . . . .
F2 F 0.0587(6) -0.44505(7) 1.1507(3) 0.0779(8) Uani 1 1 d . . . . .
O1 O 0.4721(7) -0.32129(5) -0.1503(3) 0.0553(7) Uani 1 1 d . . . . .
N1 N -0.2948(6) -0.37310(5) 0.4366(3) 0.0340(6) Uani 1 1 d . . . . .
C16 C -0.1147(7) -0.41841(6) 0.7858(4) 0.0318(7) Uani 1 1 d . . . . .
H16 H -0.115604 -0.401521 0.859165 0.038 Uiso 1 1 calc R U . . .
C2 C 0.2447(7) -0.32380(7) 0.1145(4) 0.0317(6) Uani 1 1 d . . . . .
C9 C -0.1861(7) -0.34697(7) 0.4863(4) 0.0326(7) Uani 1 1 d . . . . .
H9 H -0.227858 -0.338937 0.593171 0.039 Uiso 1 1 calc R U . . .
C11 C -0.2869(7) -0.41809(7) 0.6217(4) 0.0327(7) Uani 1 1 d . . . . .
C3 C 0.3684(7) -0.29645(6) 0.1820(4) 0.0339(7) Uani 1 1 d . . . . .
H3 H 0.493439 -0.285496 0.116014 0.041 Uiso 1 1 calc R U . . .
C8 C 0.0581(6) -0.34091(6) 0.2123(4) 0.0298(6) Uani 1 1 d . . . . .
C14 C 0.0661(8) -0.46891(7) 0.7334(5) 0.0433(9) Uani 1 1 d . . . . .
H14 H 0.185326 -0.485755 0.769951 0.052 Uiso 1 1 calc R U . . .
C10 C -0.4690(8) -0.39028(8) 0.5551(5) 0.0416(8) Uani 1 1 d . . . . .
H10A H -0.664338 -0.396431 0.491821 0.050 Uiso 1 1 calc R U . . .
H10B H -0.506570 -0.377598 0.653909 0.050 Uiso 1 1 calc R U . . .
C6 C 0.1290(8) -0.30218(6) 0.4387(4) 0.0351(7) Uani 1 1 d . . . . .
H6 H 0.089862 -0.294987 0.547990 0.042 Uiso 1 1 calc R U . . .
C17 C 0.2388(8) -0.44360(7) 1.0237(5) 0.0415(8) Uani 1 1 d . . . . .
C1 C 0.3202(9) -0.33525(7) -0.0554(4) 0.0421(8) Uani 1 1 d . . . . .
H1 H 0.247382 -0.354348 -0.092623 0.051 Uiso 1 1 calc R U . . .
C7 C 0.0009(7) -0.32964(6) 0.3791(4) 0.0307(7) Uani 1 1 d . . . . .
C4 C 0.3129(8) -0.28482(6) 0.3435(4) 0.0356(7) Uani 1 1 d . . . . .
C15 C 0.0611(8) -0.44372(6) 0.8434(4) 0.0340(7) Uani 1 1 d . . . . .
C13 C -0.1072(10) -0.46858(8) 0.5704(5) 0.0510(9) Uani 1 1 d . . . . .
H13 H -0.107035 -0.485458 0.496884 0.061 Uiso 1 1 calc R U . . .
C5 C 0.4464(9) -0.25487(7) 0.4111(5) 0.0518(9) Uani 1 1 d . . . . .
H5A H 0.632583 -0.251165 0.362558 0.078 Uiso 1 1 calc R U . . .
H5B H 0.488180 -0.255504 0.537644 0.078 Uiso 1 1 calc R U . . .
H5C H 0.303679 -0.238828 0.376003 0.078 Uiso 1 1 calc R U . . .
C12 C -0.2818(9) -0.44350(7) 0.5141(5) 0.0443(8) Uani 1 1 d . . . . .
H12 H -0.397201 -0.443624 0.402983 0.053 Uiso 1 1 calc R U . . .
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'
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
_geom_angle_publ_flag
C8 O2 H2 109.5 . . ?
C9 N1 C10 118.9(3) . . ?
C11 C16 C15 120.8(3) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C3 C2 C8 119.7(3) . . ?
C3 C2 C1 119.9(3) . . ?
C8 C2 C1 120.3(3) . . ?
N1 C9 C7 121.4(3) . . ?
N1 C9 H9 119.3 . . ?
C7 C9 H9 119.3 . . ?
C16 C11 C12 118.7(3) . . ?
C16 C11 C10 121.3(3) . . ?
C12 C11 C10 120.0(3) . . ?
C4 C3 C2 122.7(3) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
O2 C8 C2 120.0(2) . . ?
O2 C8 C7 121.4(3) . . ?
C2 C8 C7 118.6(3) . . ?
C13 C14 C15 119.2(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N1 C10 C11 108.8(2) . . ?
N1 C10 H10A 109.9 . . ?
C11 C10 H10A 109.9 . . ?
N1 C10 H10B 109.9 . . ?
C11 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C7 C6 C4 123.4(3) . . ?
C7 C6 H6 118.3 . . ?
C4 C6 H6 118.3 . . ?
F3 C17 F2 105.4(3) . . ?
F3 C17 F1 106.4(3) . . ?
F2 C17 F1 106.2(3) . . ?
F3 C17 C15 113.0(3) . . ?
F2 C17 C15 112.3(3) . . ?
F1 C17 C15 113.0(3) . . ?
O1 C1 C2 124.1(3) . . ?
O1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C6 C7 C8 119.0(3) . . ?
C6 C7 C9 120.7(3) . . ?
C8 C7 C9 120.3(3) . . ?
C3 C4 C6 116.6(3) . . ?
C3 C4 C5 121.3(3) . . ?
C6 C4 C5 122.1(3) . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 C17 120.7(3) . . ?
C16 C15 C17 119.4(3) . . ?
C14 C13 C12 120.8(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F3 C17 1.334(4) . ?
O2 C8 1.340(3) . ?
O2 H2 0.8200 . ?
F1 C17 1.335(4) . ?
F2 C17 1.336(4) . ?
O1 C1 1.217(4) . ?
N1 C9 1.282(4) . ?
N1 C10 1.472(4) . ?
C16 C11 1.377(4) . ?
C16 C15 1.394(4) . ?
C16 H16 0.9300 . ?
C2 C3 1.391(4) . ?
C2 C8 1.402(4) . ?
C2 C1 1.470(4) . ?
C9 C7 1.454(4) . ?
C9 H9 0.9300 . ?
C11 C12 1.388(5) . ?
C11 C10 1.514(4) . ?
C3 C4 1.387(4) . ?
C3 H3 0.9300 . ?
C8 C7 1.420(4) . ?
C14 C13 1.372(5) . ?
C14 C15 1.392(4) . ?
C14 H14 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C6 C7 1.384(4) . ?
C6 C4 1.388(5) . ?
C6 H6 0.9300 . ?
C17 C15 1.491(5) . ?
C1 H1 0.9300 . ?
C4 C5 1.505(4) . ?
C13 C12 1.381(5) . ?
C13 H13 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C12 H12 0.9300 . ?
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
C10 N1 C9 C7 176.8(3) . . . . ?
C15 C16 C11 C12 -0.1(4) . . . . ?
C15 C16 C11 C10 -177.6(3) . . . . ?
C8 C2 C3 C4 -0.7(4) . . . . ?
C1 C2 C3 C4 -178.2(3) . . . . ?
C3 C2 C8 O2 179.8(3) . . . . ?
C1 C2 C8 O2 -2.7(4) . . . . ?
C3 C2 C8 C7 0.0(4) . . . . ?
C1 C2 C8 C7 177.4(3) . . . . ?
C9 N1 C10 C11 -111.7(3) . . . . ?
C16 C11 C10 N1 98.9(3) . . . . ?
C12 C11 C10 N1 -78.5(4) . . . . ?
C3 C2 C1 O1 -5.0(5) . . . . ?
C8 C2 C1 O1 177.5(3) . . . . ?
C4 C6 C7 C8 -0.1(5) . . . . ?
C4 C6 C7 C9 179.1(3) . . . . ?
O2 C8 C7 C6 -179.4(3) . . . . ?
C2 C8 C7 C6 0.4(4) . . . . ?
O2 C8 C7 C9 1.4(4) . . . . ?
C2 C8 C7 C9 -178.7(3) . . . . ?
N1 C9 C7 C6 -176.8(3) . . . . ?
N1 C9 C7 C8 2.4(4) . . . . ?
C2 C3 C4 C6 1.0(4) . . . . ?
C2 C3 C4 C5 -179.0(3) . . . . ?
C7 C6 C4 C3 -0.6(5) . . . . ?
C7 C6 C4 C5 179.4(3) . . . . ?
C13 C14 C15 C16 -1.1(5) . . . . ?
C13 C14 C15 C17 178.1(3) . . . . ?
C11 C16 C15 C14 0.7(4) . . . . ?
C11 C16 C15 C17 -178.5(3) . . . . ?
F3 C17 C15 C14 131.4(3) . . . . ?
F2 C17 C15 C14 -109.5(4) . . . . ?
F1 C17 C15 C14 10.5(4) . . . . ?
F3 C17 C15 C16 -49.4(4) . . . . ?
F2 C17 C15 C16 69.7(4) . . . . ?
F1 C17 C15 C16 -170.3(3) . . . . ?
C15 C14 C13 C12 0.9(5) . . . . ?
C14 C13 C12 C11 -0.3(6) . . . . ?
C16 C11 C12 C13 -0.1(5) . . . . ?
C10 C11 C12 C13 177.4(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168346605
