#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:32:55 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229362 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/66/7046691.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_7046691
loop_
_publ_author_name
'Böhme, Michael'
'Ziegenbalg, Sven'
'Aliabadi, Azar'
'Schnegg, Alexander'
'Görls, Helmar'
'Plass, Winfried'
_publ_section_title
;
 Magnetic relaxation in cobalt(ii)-based single-ion magnets influenced by
 distortion of the pseudotetrahedral [N₂O₂]
 coordination environment.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10861
_journal_page_last               10873
_journal_paper_doi               10.1039/c8dt01530a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C46 H32 Co N2 O2'
_chemical_formula_sum            'C46 H32 Co N2 O2'
_chemical_formula_weight         703.67
_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_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-04-16 deposited with the CCDC.
2018-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.217(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.3489(7)
_cell_length_b                   8.8126(2)
_cell_length_c                   16.0215(3)
_cell_measurement_reflns_used    11933
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.46
_cell_volume                     3436.63(14)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11933
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            vine-red
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.044
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.038
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0303
_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)+(0.0155P)²+5.4655P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                3677
_reflns_number_total             3903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt01530a2.cif
_cod_data_source_block           FO5740
_cod_depositor_comments
'Adding full bibliography for 7046690--7046691.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7046691
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 0.5000 0.71907(3) 0.7500 0.01400(8) Uani 1 2 d S
O1 O 0.56128(4) 0.85412(11) 0.77084(6) 0.0175(2) Uani 1 1 d .
N1 N 0.52971(5) 0.58364(13) 0.67421(7) 0.0140(2) Uani 1 1 d .
C1 C 0.60294(5) 0.84981(16) 0.73879(9) 0.0158(3) Uani 1 1 d .
C2 C 0.63881(6) 0.97909(17) 0.75570(10) 0.0200(3) Uani 1 1 d .
H2 H 0.6294(7) 1.059(2) 0.7892(11) 0.025(5) Uiso 1 1 d .
C3 C 0.68377(6) 0.98647(18) 0.72622(10) 0.0221(3) Uani 1 1 d .
H3 H 0.7057(7) 1.075(2) 0.7359(11) 0.025(5) Uiso 1 1 d .
C4 C 0.69899(6) 0.86352(17) 0.67992(9) 0.0192(3) Uani 1 1 d .
C5 C 0.74811(6) 0.87090(19) 0.65400(10) 0.0232(3) Uani 1 1 d .
H5 H 0.7699(8) 0.960(2) 0.6684(12) 0.029(5) Uiso 1 1 d .
C6 C 0.76360(6) 0.7536(2) 0.61041(10) 0.0250(3) Uani 1 1 d .
H6 H 0.7970(8) 0.761(2) 0.5926(13) 0.037(5) Uiso 1 1 d .
C7 C 0.73055(6) 0.62385(19) 0.59137(10) 0.0236(3) Uani 1 1 d .
H7 H 0.7412(7) 0.541(2) 0.5622(12) 0.027(5) Uiso 1 1 d .
C8 C 0.68269(6) 0.61292(18) 0.61615(9) 0.0201(3) Uani 1 1 d .
H8 H 0.6619(7) 0.520(2) 0.6016(11) 0.022(4) Uiso 1 1 d .
C9 C 0.66493(5) 0.73292(17) 0.66072(8) 0.0165(3) Uani 1 1 d .
C10 C 0.61459(5) 0.72883(16) 0.68786(8) 0.0151(3) Uani 1 1 d .
C11 C 0.57795(5) 0.60386(16) 0.66088(9) 0.0155(3) Uani 1 1 d .
H11 H 0.5890(7) 0.524(2) 0.6259(11) 0.020(4) Uiso 1 1 d .
C12 C 0.50335(5) 0.44135(15) 0.64645(8) 0.0144(3) Uani 1 1 d .
C13 C 0.53234(6) 0.30625(16) 0.67030(9) 0.0180(3) Uani 1 1 d .
H13 H 0.5704(8) 0.309(2) 0.7061(12) 0.028(5) Uiso 1 1 d .
C14 C 0.50661(6) 0.16690(17) 0.64912(10) 0.0214(3) Uani 1 1 d .
H14 H 0.5254(7) 0.077(2) 0.6680(11) 0.020(4) Uiso 1 1 d .
C15 C 0.45124(6) 0.16142(17) 0.60399(10) 0.0217(3) Uani 1 1 d .
H15 H 0.4322(7) 0.066(2) 0.5901(12) 0.027(5) Uiso 1 1 d .
C16 C 0.42227(6) 0.29515(17) 0.58019(9) 0.0198(3) Uani 1 1 d .
H16 H 0.3849(7) 0.293(2) 0.5471(11) 0.025(4) Uiso 1 1 d .
C17 C 0.44717(6) 0.43742(16) 0.60101(9) 0.0156(3) Uani 1 1 d .
C18 C 0.41349(6) 0.57663(16) 0.57262(9) 0.0166(3) Uani 1 1 d .
C19 C 0.36319(6) 0.59229(18) 0.59145(10) 0.0208(3) Uani 1 1 d .
H19 H 0.3526(7) 0.518(2) 0.6283(11) 0.021(4) Uiso 1 1 d .
C20 C 0.32897(6) 0.71510(19) 0.56012(11) 0.0258(3) Uani 1 1 d .
H20 H 0.2959(8) 0.725(2) 0.5745(13) 0.037(5) Uiso 1 1 d .
C21 C 0.34422(7) 0.82286(19) 0.50824(11) 0.0275(3) Uani 1 1 d .
H21 H 0.3206(8) 0.908(2) 0.4856(13) 0.036(5) Uiso 1 1 d .
C22 C 0.39426(7) 0.80936(18) 0.48919(10) 0.0240(3) Uani 1 1 d .
H22 H 0.4059(8) 0.883(2) 0.4524(13) 0.035(5) Uiso 1 1 d .
C23 C 0.42912(6) 0.68818(16) 0.52199(9) 0.0187(3) Uani 1 1 d .
H23 H 0.4644(7) 0.6808(19) 0.5081(11) 0.019(4) Uiso 1 1 d .
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'
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Co1 O1 102.95(6) 2_656 .
O1 Co1 N1 93.00(4) 2_656 2_656
O1 Co1 N1 133.88(4) . 2_656
O1 Co1 N1 133.88(4) 2_656 .
O1 Co1 N1 93.00(4) . .
N1 Co1 N1 106.47(7) 2_656 .
C1 O1 Co1 128.64(9) . .
C11 N1 C12 116.35(11) . .
C11 N1 Co1 123.09(9) . .
C12 N1 Co1 119.37(8) . .
O1 C1 C10 124.84(12) . .
O1 C1 C2 116.40(12) . .
C10 C1 C2 118.75(12) . .
C3 C2 C1 121.58(14) . .
C3 C2 H2 122.0(11) . .
C1 C2 H2 116.5(11) . .
C2 C3 C4 121.50(14) . .
C2 C3 H3 119.8(11) . .
C4 C3 H3 118.7(11) . .
C5 C4 C9 120.25(14) . .
C5 C4 C3 120.29(14) . .
C9 C4 C3 119.47(13) . .
C6 C5 C4 121.06(14) . .
C6 C5 H5 121.3(11) . .
C4 C5 H5 117.6(11) . .
C5 C6 C7 119.34(14) . .
C5 C6 H6 119.8(12) . .
C7 C6 H6 120.8(12) . .
C8 C7 C6 120.96(15) . .
C8 C7 H7 118.8(11) . .
C6 C7 H7 120.2(11) . .
C7 C8 C9 121.38(14) . .
C7 C8 H8 117.0(10) . .
C9 C8 H8 121.6(10) . .
C8 C9 C4 117.00(12) . .
C8 C9 C10 123.98(13) . .
C4 C9 C10 119.02(13) . .
C1 C10 C11 122.00(12) . .
C1 C10 C9 119.43(12) . .
C11 C10 C9 118.56(12) . .
N1 C11 C10 127.81(13) . .
N1 C11 H11 114.8(10) . .
C10 C11 H11 117.3(10) . .
C13 C12 C17 120.01(13) . .
C13 C12 N1 119.86(12) . .
C17 C12 N1 119.95(12) . .
C14 C13 C12 120.84(13) . .
C14 C13 H13 119.3(11) . .
C12 C13 H13 119.7(11) . .
C13 C14 C15 119.73(14) . .
C13 C14 H14 120.9(11) . .
C15 C14 H14 119.3(11) . .
C16 C15 C14 119.67(14) . .
C16 C15 H15 119.1(11) . .
C14 C15 H15 121.2(11) . .
C15 C16 C17 121.79(13) . .
C15 C16 H16 120.4(11) . .
C17 C16 H16 117.8(11) . .
C16 C17 C12 117.95(13) . .
C16 C17 C18 118.81(12) . .
C12 C17 C18 123.23(12) . .
C19 C18 C23 118.61(13) . .
C19 C18 C17 119.66(13) . .
C23 C18 C17 121.58(12) . .
C20 C19 C18 120.94(14) . .
C20 C19 H19 119.6(10) . .
C18 C19 H19 119.4(10) . .
C21 C20 C19 119.97(14) . .
C21 C20 H20 120.2(13) . .
C19 C20 H20 119.9(13) . .
C20 C21 C22 119.83(15) . .
C20 C21 H21 120.6(12) . .
C22 C21 H21 119.6(12) . .
C21 C22 C23 120.32(15) . .
C21 C22 H22 121.4(12) . .
C23 C22 H22 118.2(12) . .
C22 C23 C18 120.30(14) . .
C22 C23 H23 119.2(10) . .
C18 C23 H23 120.5(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.9108(10) 2_656
Co1 O1 1.9108(10) .
Co1 N1 1.9941(11) 2_656
Co1 N1 1.9941(11) .
O1 C1 1.2974(16) .
N1 C11 1.3111(17) .
N1 C12 1.4320(17) .
C1 C10 1.4228(19) .
C1 C2 1.4355(19) .
C2 C3 1.352(2) .
C2 H2 0.954(18) .
C3 C4 1.426(2) .
C3 H3 0.941(19) .
C4 C5 1.4198(19) .
C4 C9 1.420(2) .
C5 C6 1.365(2) .
C5 H5 0.952(19) .
C6 C7 1.400(2) .
C6 H6 0.97(2) .
C7 C8 1.3811(19) .
C7 H7 0.946(19) .
C8 C9 1.418(2) .
C8 H8 0.964(18) .
C9 C10 1.4588(18) .
C10 C11 1.4277(19) .
C11 H11 0.990(17) .
C12 C13 1.3953(19) .
C12 C17 1.4073(19) .
C13 C14 1.387(2) .
C13 H13 0.975(18) .
C14 C15 1.389(2) .
C14 H14 0.932(18) .
C15 C16 1.385(2) .
C15 H15 0.963(19) .
C16 C17 1.4015(19) .
C16 H16 0.948(18) .
C17 C18 1.4912(19) .
C18 C19 1.3968(19) .
C18 C23 1.400(2) .
C19 C20 1.390(2) .
C19 H19 0.968(17) .
C20 C21 1.386(2) .
C20 H20 0.93(2) .
C21 C22 1.390(2) .
C21 H21 0.96(2) .
C22 C23 1.392(2) .
C22 H22 0.98(2) .
C23 H23 0.983(17) .
