#------------------------------------------------------------------------------
#$Date: 2025-08-21 02:27:06 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/08/4340804.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_4340804
loop_
_publ_author_name
'Schweinfurth, David'
'Demeshko, Serhiy'
'Hohloch, Stephan'
'Steinmetz, Marc'
'Brandenburg, Jan Gerit'
'Dechert, Sebastian'
'Meyer, Franc'
'Grimme, Stefan'
'Sarkar, Biprajit'
_publ_section_title
;
 Spin Crossover in Fe(II) and Co(II) Complexes with the Same Click-Derived
 Tripodal Ligand.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8203
_journal_page_last               8212
_journal_paper_doi               10.1021/ic500264k
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C60 H60 Fe N20 2+, 2(B F4 -)'
_chemical_formula_sum            'C60 H60 B2 F8 Fe N20'
_chemical_formula_weight         1290.75
_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                94.350(8)
_cell_angle_beta                 104.933(8)
_cell_angle_gamma                94.588(8)
_cell_formula_units_Z            1
_cell_length_a                   10.1286(11)
_cell_length_b                   11.1441(10)
_cell_length_c                   13.9200(16)
_cell_measurement_reflns_used    18689
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      1.52
_cell_volume                     1505.7(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0191
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18689
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  0.9494
_exptl_absorpt_correction_T_min  0.8304
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0363
_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)+(0.0471P)²+0.7586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                5219
_reflns_number_total             5653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500264k_si_003.cif
_cod_data_source_block           ew13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340804--4340809.cif.
;
_cod_database_code               4340804
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
Fe1 Fe 0.5000 0.5000 0.5000 0.02231(10) Uani 1 2 d S
N1 N 0.37753(13) 0.38953(12) 0.36920(10) 0.0250(3) Uani 1 1 d .
N11 N 0.63250(13) 0.38584(12) 0.48895(10) 0.0260(3) Uani 1 1 d .
N12 N 0.74952(15) 0.36423(14) 0.54934(11) 0.0361(3) Uani 1 1 d .
N13 N 0.78823(15) 0.26702(14) 0.50577(11) 0.0364(3) Uani 1 1 d .
N21 N 0.41547(13) 0.38049(12) 0.56837(10) 0.0255(3) Uani 1 1 d .
N22 N 0.44084(14) 0.35666(12) 0.66249(10) 0.0273(3) Uani 1 1 d .
N23 N 0.36515(13) 0.25247(12) 0.66184(10) 0.0262(3) Uani 1 1 d .
N31 N 0.27030(15) 0.33605(13) 0.11984(11) 0.0324(3) Uani 1 1 d .
N32 N 0.17557(15) 0.26763(14) 0.05061(11) 0.0343(3) Uani 1 1 d .
N33 N 0.05993(14) 0.26088(13) 0.08205(11) 0.0308(3) Uani 1 1 d .
C10 C 0.47384(18) 0.31995(19) 0.32731(15) 0.0411(4) Uani 1 1 d .
H10A H 0.4274 0.2420 0.2954 0.080 Uiso 1 1 calc R
H10B H 0.5024 0.3638 0.2773 0.080 Uiso 1 1 calc R
C11 C 0.59623(17) 0.30191(15) 0.40862(13) 0.0291(3) Uani 1 1 d .
C12 C 0.69665(18) 0.22484(16) 0.41920(13) 0.0330(4) Uani 1 1 d .
H12 H 0.7005 0.1581 0.3760 0.080 Uiso 1 1 calc R
C13 C 0.9174(2) 0.2174(2) 0.55434(18) 0.0608(7) Uani 1 1 d .
H13A H 0.9659 0.1969 0.5046 0.080 Uiso 1 1 calc R
H13B H 0.8960 0.1438 0.5828 0.080 Uiso 1 1 calc R
C14 C 1.00816(18) 0.30686(16) 0.63522(13) 0.0348(4) Uani 1 1 d .
C15 C 1.0285(2) 0.28448(18) 0.73319(15) 0.0410(4) Uani 1 1 d .
H15 H 0.9862 0.2143 0.7490 0.080 Uiso 1 1 calc R
C16 C 1.1118(2) 0.3661(2) 0.80880(16) 0.0560(6) Uani 1 1 d .
H16 H 1.1264 0.3502 0.8752 0.080 Uiso 1 1 calc R
C17 C 1.1727(2) 0.4702(2) 0.7855(2) 0.0633(7) Uani 1 1 d .
H17 H 1.2272 0.5259 0.8361 0.080 Uiso 1 1 calc R
C18 C 1.1530(2) 0.4923(2) 0.6875(2) 0.0637(7) Uani 1 1 d .
H18 H 1.1942 0.5629 0.6715 0.080 Uiso 1 1 calc R
C19 C 1.0725(2) 0.4103(2) 0.61309(18) 0.0496(5) Uani 1 1 d .
H19 H 1.0614 0.4248 0.5467 0.080 Uiso 1 1 calc R
C20 C 0.27591(19) 0.30695(18) 0.40109(14) 0.0392(4) Uani 1 1 d .
H20A H 0.1883 0.3405 0.3884 0.080 Uiso 1 1 calc R
H20B H 0.2623 0.2288 0.3623 0.080 Uiso 1 1 calc R
C21 C 0.32527(16) 0.29134(15) 0.50882(12) 0.0282(3) Uani 1 1 d .
C22 C 0.29304(17) 0.20848(15) 0.56888(13) 0.0292(3) Uani 1 1 d .
H22 H 0.2342 0.1374 0.5497 0.080 Uiso 1 1 calc R
C23 C 0.38203(17) 0.19449(15) 0.75442(12) 0.0294(3) Uani 1 1 d .
H23A H 0.2977 0.1450 0.7518 0.080 Uiso 1 1 calc R
H23B H 0.3984 0.2564 0.8102 0.080 Uiso 1 1 calc R
C24 C 0.49954(17) 0.11626(15) 0.77168(13) 0.0299(4) Uani 1 1 d .
C25 C 0.51991(19) 0.04761(16) 0.85232(14) 0.0356(4) Uani 1 1 d .
H25 H 0.4589 0.0475 0.8921 0.080 Uiso 1 1 calc R
C26 C 0.6304(2) -0.02086(17) 0.87410(15) 0.0408(4) Uani 1 1 d .
H26 H 0.6438 -0.0656 0.9289 0.080 Uiso 1 1 calc R
C27 C 0.7204(2) -0.02295(17) 0.81513(16) 0.0413(4) Uani 1 1 d .
H27 H 0.7946 -0.0687 0.8301 0.080 Uiso 1 1 calc R
C28 C 0.7000(2) 0.04299(19) 0.73383(18) 0.0477(5) Uani 1 1 d .
H28 H 0.7599 0.0409 0.6932 0.080 Uiso 1 1 calc R
C29 C 0.5902(2) 0.11282(18) 0.71217(16) 0.0431(5) Uani 1 1 d .
H29 H 0.5774 0.1575 0.6573 0.080 Uiso 1 1 calc R
C30 C 0.29652(18) 0.45400(15) 0.28517(13) 0.0310(4) Uani 1 1 d .
H30A H 0.2340 0.5012 0.3105 0.080 Uiso 1 1 calc R
H30B H 0.3597 0.5100 0.2645 0.080 Uiso 1 1 calc R
C31 C 0.21548(17) 0.37273(14) 0.19568(12) 0.0280(3) Uani 1 1 d .
C32 C 0.08063(17) 0.32426(15) 0.17144(13) 0.0312(4) Uani 1 1 d .
H32 H 0.0175 0.3334 0.2089 0.080 Uiso 1 1 calc R
C33 C -0.06336(18) 0.18376(17) 0.02240(15) 0.0382(4) Uani 1 1 d .
H33A H -0.0682 0.1070 0.0505 0.080 Uiso 1 1 calc R
H33B H -0.0558 0.1676 -0.0453 0.080 Uiso 1 1 calc R
C34 C -0.19338(17) 0.24186(16) 0.01990(13) 0.0336(4) Uani 1 1 d .
C35 C -0.27489(19) 0.20763(17) 0.08183(14) 0.0387(4) Uani 1 1 d .
H35 H -0.2474 0.1504 0.1262 0.080 Uiso 1 1 calc R
C36 C -0.3966(2) 0.25808(18) 0.07789(15) 0.0411(4) Uani 1 1 d .
H36 H -0.4505 0.2345 0.1195 0.080 Uiso 1 1 calc R
C37 C -0.43846(19) 0.34358(17) 0.01219(15) 0.0402(4) Uani 1 1 d .
H37 H -0.5205 0.3769 0.0092 0.080 Uiso 1 1 calc R
C38 C -0.3573(2) 0.37888(18) -0.04878(15) 0.0420(4) Uani 1 1 d .
H38 H -0.3845 0.4367 -0.0926 0.080 Uiso 1 1 calc R
C39 C -0.23529(19) 0.32853(17) -0.04512(14) 0.0387(4) Uani 1 1 d .
H39 H -0.1813 0.3529 -0.0864 0.080 Uiso 1 1 calc R
B1 B 0.9598(2) 0.07568(18) 0.32005(16) 0.0326(4) Uani 1 1 d .
F1 F 0.96363(14) 0.02886(13) 0.22608(9) 0.0587(3) Uani 1 1 d .
F2 F 1.08379(11) 0.06485(10) 0.38821(9) 0.0444(3) Uani 1 1 d .
F3 F 0.93791(12) 0.19743(10) 0.31944(10) 0.0480(3) Uani 1 1 d .
F4 F 0.85444(11) 0.01362(10) 0.34930(10) 0.0465(3) Uani 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'
B B 0.0013 0.0007 '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'
Fe Fe 0.3463 0.8444 '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
N11 Fe1 N11 180.0 2_666 .
N11 Fe1 N21 87.48(5) 2_666 2_666
N11 Fe1 N21 92.52(5) . 2_666
N11 Fe1 N21 92.52(5) 2_666 .
N11 Fe1 N21 87.48(5) . .
N21 Fe1 N21 180.0 2_666 .
N11 Fe1 N1 82.07(5) 2_666 2_666
N11 Fe1 N1 97.93(5) . 2_666
N21 Fe1 N1 82.37(5) 2_666 2_666
N21 Fe1 N1 97.63(5) . 2_666
N11 Fe1 N1 97.93(5) 2_666 .
N11 Fe1 N1 82.07(5) . .
N21 Fe1 N1 97.63(5) 2_666 .
N21 Fe1 N1 82.37(5) . .
N1 Fe1 N1 180.0 2_666 .
C10 N1 C20 111.49(15) . .
C10 N1 C30 106.67(13) . .
C20 N1 C30 106.91(12) . .
C10 N1 Fe1 106.91(10) . .
C20 N1 Fe1 107.74(10) . .
C30 N1 Fe1 117.19(10) . .
N12 N11 C11 109.95(13) . .
N12 N11 Fe1 133.02(11) . .
C11 N11 Fe1 116.70(11) . .
N11 N12 N13 105.98(13) . .
N12 N13 C12 111.82(14) . .
N12 N13 C13 120.34(15) . .
C12 N13 C13 127.82(15) . .
N22 N21 C21 109.88(13) . .
N22 N21 Fe1 133.07(10) . .
C21 N21 Fe1 116.29(11) . .
N21 N22 N23 105.83(12) . .
N22 N23 C22 111.92(13) . .
N22 N23 C23 119.13(13) . .
C22 N23 C23 128.46(14) . .
N32 N31 C31 109.04(14) . .
N31 N32 N33 107.02(14) . .
C32 N33 N32 110.99(14) . .
C32 N33 C33 129.06(15) . .
N32 N33 C33 119.81(14) . .
C11 C10 N1 109.91(15) . .
N11 C11 C12 107.59(14) . .
N11 C11 C10 117.14(15) . .
C12 C11 C10 134.79(16) . .
N13 C12 C11 104.65(15) . .
N13 C13 C14 111.21(16) . .
C15 C14 C19 119.15(19) . .
C15 C14 C13 119.5(2) . .
C19 C14 C13 121.4(2) . .
C14 C15 C16 120.26(19) . .
C17 C16 C15 119.8(2) . .
C16 C17 C18 120.0(2) . .
C19 C18 C17 119.9(2) . .
C18 C19 C14 120.9(2) . .
C21 C20 N1 110.68(13) . .
N21 C21 C22 107.58(14) . .
N21 C21 C20 117.75(14) . .
C22 C21 C20 134.44(15) . .
N23 C22 C21 104.77(14) . .
N23 C23 C24 112.37(14) . .
C29 C24 C25 118.59(16) . .
C29 C24 C23 122.87(15) . .
C25 C24 C23 118.51(15) . .
C24 C25 C26 120.57(18) . .
C27 C26 C25 120.40(18) . .
C26 C27 C28 119.65(18) . .
C27 C28 C29 120.23(19) . .
C24 C29 C28 120.53(18) . .
C31 C30 N1 114.74(13) . .
N31 C31 C32 107.99(15) . .
N31 C31 C30 122.23(15) . .
C32 C31 C30 129.77(16) . .
N33 C32 C31 104.97(15) . .
N33 C33 C34 112.12(15) . .
C39 C34 C35 118.90(18) . .
C39 C34 C33 120.90(17) . .
C35 C34 C33 120.19(17) . .
C36 C35 C34 120.53(18) . .
C37 C36 C35 120.25(18) . .
C38 C37 C36 119.50(19) . .
C37 C38 C39 120.43(18) . .
C38 C39 C34 120.38(18) . .
F1 B1 F2 109.46(16) . .
F1 B1 F4 110.46(16) . .
F2 B1 F4 109.05(15) . .
F1 B1 F3 110.03(16) . .
F2 B1 F3 109.05(15) . .
F4 B1 F3 108.76(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N11 1.9475(13) 2_666
Fe1 N11 1.9476(13) .
Fe1 N21 1.9601(13) 2_666
Fe1 N21 1.9601(13) .
Fe1 N1 2.1496(13) 2_666
Fe1 N1 2.1496(13) .
N1 C10 1.496(2) .
N1 C20 1.500(2) .
N1 C30 1.512(2) .
N11 N12 1.3161(19) .
N11 C11 1.355(2) .
N12 N13 1.336(2) .
N13 C12 1.342(2) .
N13 C13 1.480(2) .
N21 N22 1.3204(19) .
N21 C21 1.360(2) .
N22 N23 1.3373(18) .
N23 C22 1.344(2) .
N23 C23 1.462(2) .
N31 N32 1.314(2) .
N31 C31 1.365(2) .
N32 N33 1.351(2) .
N33 C32 1.342(2) .
N33 C33 1.474(2) .
C10 C11 1.486(2) .
C11 C12 1.369(2) .
C13 C14 1.502(3) .
C14 C15 1.371(3) .
C14 C19 1.373(3) .
C15 C16 1.386(3) .
C16 C17 1.370(4) .
C17 C18 1.371(4) .
C18 C19 1.369(4) .
C20 C21 1.482(2) .
C21 C22 1.367(2) .
C23 C24 1.512(2) .
C24 C29 1.387(3) .
C24 C25 1.387(2) .
C25 C26 1.387(3) .
C26 C27 1.375(3) .
C27 C28 1.376(3) .
C28 C29 1.391(3) .
C30 C31 1.493(2) .
C31 C32 1.374(2) .
C33 C34 1.507(3) .
C34 C39 1.390(3) .
C34 C35 1.392(3) .
C35 C36 1.386(3) .
C36 C37 1.386(3) .
C37 C38 1.382(3) .
C38 C39 1.388(3) .
B1 F1 1.382(2) .
B1 F2 1.385(2) .
B1 F4 1.390(2) .
B1 F3 1.392(2) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168338204
