#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:40:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179511 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/08/4340806.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_4340806
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 N20 Fe 2(B F4) 2(C H Cl3)'
_chemical_formula_sum            'C62 H60 B2 Cl6 F8 Fe N20'
_chemical_formula_weight         1527.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 109.177(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.0755(17)
_cell_length_b                   15.4098(15)
_cell_length_c                   16.414(2)
_cell_measurement_reflns_used    6981
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      1.5
_cell_volume                     3362.6(7)
_computing_cell_refinement       'Bruker Kappa Apex II suite, 2008'
_computing_data_collection       'Bruker Kappa Apex II suite, 2008'
_computing_data_reduction        'Bruker Kappa Apex II suite, 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa Apex II duo'
_diffrn_measurement_method       'omega psi 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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48517
_diffrn_reflns_theta_full        26.54
_diffrn_reflns_theta_max         26.53
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         6981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0467
_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)+(0.0654P)²+5.1529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                5561
_reflns_number_total             6981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500264k_si_006.cif
_cod_data_source_block           c:\x-step\sar74
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' 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_original_cell_volume        3362.7(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4340806
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C10 C 0.31273(19) 0.05713(15) 0.04370(16) 0.0159(5) Uani 1 1 d .
H6B H 0.2656 0.0131 0.0087 0.019 Uiso 1 1 calc R
H6A H 0.2732 0.1016 0.0621 0.019 Uiso 1 1 calc R
C11 C 0.38624(19) 0.01520(15) 0.12096(16) 0.0158(5) Uani 1 1 d .
C12 C 0.3785(2) -0.01998(16) 0.19532(17) 0.0187(5) Uani 1 1 d .
H5A H 0.3210 -0.0210 0.2135 0.022 Uiso 1 1 calc R
C13 C 0.5052(2) -0.10547(17) 0.31663(17) 0.0236(6) Uani 1 1 d .
H11B H 0.4467 -0.1289 0.3303 0.028 Uiso 1 1 calc R
H11A H 0.5450 -0.0690 0.3656 0.028 Uiso 1 1 calc R
C14 C 0.5689(2) -0.17861(16) 0.30282(16) 0.0180(5) Uani 1 1 d .
C15 C 0.6717(2) -0.17949(19) 0.34458(19) 0.0274(6) Uani 1 1 d .
H19A H 0.7023 -0.1357 0.3855 0.033 Uiso 1 1 calc R
C16 C 0.7300(2) -0.2444(2) 0.3266(2) 0.0359(8) Uani 1 1 d .
H22A H 0.8006 -0.2453 0.3555 0.043 Uiso 1 1 calc R
C17 C 0.6854(3) -0.3079(2) 0.2663(2) 0.0360(8) Uani 1 1 d .
H12A H 0.7258 -0.3518 0.2536 0.043 Uiso 1 1 calc R
C18 C 0.5821(2) -0.30802(18) 0.22443(19) 0.0292(6) Uani 1 1 d .
H20A H 0.5515 -0.3519 0.1836 0.035 Uiso 1 1 calc R
C19 C 0.5242(2) -0.24325(17) 0.24312(17) 0.0215(5) Uani 1 1 d .
H16A H 0.4535 -0.2429 0.2150 0.026 Uiso 1 1 calc R
C20 C 0.41970(18) 0.17898(15) 0.03517(16) 0.0144(5) Uani 1 1 d .
H30B H 0.3745 0.2292 0.0139 0.017 Uiso 1 1 calc R
H30A H 0.4332 0.1740 0.0981 0.017 Uiso 1 1 calc R
C21 C 0.51574(18) 0.19371(15) 0.01822(15) 0.0139(5) Uani 1 1 d .
C22 C 0.56604(19) 0.26720(16) 0.00869(15) 0.0162(5) Uani 1 1 d .
H4A H 0.5442 0.3257 0.0070 0.019 Uiso 1 1 calc R
C23 C 0.7392(2) 0.28764(17) -0.00633(17) 0.0193(5) Uani 1 1 d .
H17B H 0.8028 0.2614 0.0311 0.023 Uiso 1 1 calc R
H17A H 0.7359 0.3478 0.0137 0.023 Uiso 1 1 calc R
C24 C 0.73964(19) 0.28969(16) -0.09845(16) 0.0176(5) Uani 1 1 d .
C25 C 0.7743(2) 0.21827(18) -0.13250(18) 0.0234(6) Uani 1 1 d .
H8A H 0.7979 0.1683 -0.0978 0.028 Uiso 1 1 calc R
C26 C 0.7743(2) 0.2199(2) -0.21709(19) 0.0293(6) Uani 1 1 d .
H15A H 0.7979 0.1711 -0.2402 0.035 Uiso 1 1 calc R
C27 C 0.7401(2) 0.2927(2) -0.26783(19) 0.0301(7) Uani 1 1 d .
H21A H 0.7401 0.2937 -0.3257 0.036 Uiso 1 1 calc R
C28 C 0.7058(2) 0.3640(2) -0.23416(19) 0.0291(6) Uani 1 1 d .
H13A H 0.6822 0.4137 -0.2691 0.035 Uiso 1 1 calc R
C29 C 0.7058(2) 0.36300(18) -0.14956(19) 0.0246(6) Uani 1 1 d .
H18A H 0.6828 0.4122 -0.1266 0.030 Uiso 1 1 calc R
C30 C 0.30042(19) 0.11943(16) -0.09752(16) 0.0160(5) Uani 1 1 d .
H3B H 0.2774 0.0645 -0.1291 0.019 Uiso 1 1 calc R
H3A H 0.3389 0.1518 -0.1284 0.019 Uiso 1 1 calc R
C31 C 0.20966(19) 0.17216(16) -0.09940(16) 0.0164(5) Uani 1 1 d .
C32 C 0.1955(2) 0.26024(17) -0.09528(17) 0.0199(5) Uani 1 1 d .
H7A H 0.2430 0.3051 -0.0916 0.024 Uiso 1 1 calc R
C33 C 0.0439(2) 0.34782(18) -0.09043(18) 0.0241(6) Uani 1 1 d .
H26B H -0.0274 0.3412 -0.1267 0.029 Uiso 1 1 calc R
H26A H 0.0720 0.3979 -0.1128 0.029 Uiso 1 1 calc R
C34 C 0.0492(2) 0.36647(18) 0.00188(18) 0.0230(6) Uani 1 1 d .
C35 C 0.0999(2) 0.43899(19) 0.0456(2) 0.0279(6) Uani 1 1 d .
H24A H 0.1326 0.4771 0.0179 0.033 Uiso 1 1 calc R
C36 C 0.1029(2) 0.4561(2) 0.1299(2) 0.0321(7) Uani 1 1 d .
H25A H 0.1378 0.5058 0.1592 0.039 Uiso 1 1 calc R
C37 C 0.0559(2) 0.4016(2) 0.1707(2) 0.0327(7) Uani 1 1 d .
H23A H 0.0584 0.4134 0.2281 0.039 Uiso 1 1 calc R
C38 C 0.0046(2) 0.3291(2) 0.1277(2) 0.0325(7) Uani 1 1 d .
H28A H -0.0281 0.2911 0.1557 0.039 Uiso 1 1 calc R
C39 C 0.0014(2) 0.31243(19) 0.04324(19) 0.0275(6) Uani 1 1 d .
H27A H -0.0341 0.2631 0.0138 0.033 Uiso 1 1 calc R
C40 C 0.9855(2) 0.5342(2) 0.3560(2) 0.0303(6) Uani 1 1 d .
B1 B 0.6574(2) 0.5216(2) 0.0559(2) 0.0239(6) Uani 1 1 d .
N1 N 0.36942(15) 0.09832(12) -0.00844(13) 0.0136(4) Uani 1 1 d .
N21 N 0.48214(16) 0.00163(13) 0.12256(13) 0.0163(4) Uani 1 1 d .
N22 N 0.53417(17) -0.04003(13) 0.19348(14) 0.0185(4) Uani 1 1 d .
N23 N 0.47040(17) -0.05282(13) 0.23683(13) 0.0178(4) Uani 1 1 d .
N11 N 0.57516(16) 0.12443(13) 0.01647(13) 0.0155(4) Uani 1 1 d .
N12 N 0.65957(16) 0.15103(13) 0.00633(14) 0.0171(4) Uani 1 1 d .
N13 N 0.65372(16) 0.23776(13) 0.00220(13) 0.0157(4) Uani 1 1 d .
N31 N 0.12180(17) 0.13233(14) -0.10436(15) 0.0206(5) Uani 1 1 d .
N32 N 0.05484(17) 0.19112(15) -0.10368(15) 0.0229(5) Uani 1 1 d .
N33 N 0.09962(16) 0.26877(14) -0.09756(14) 0.0196(5) Uani 1 1 d .
F1 F 0.61755(15) 0.60534(11) 0.03695(14) 0.0437(5) Uani 1 1 d .
F2 F 0.60817(15) 0.46734(11) -0.01233(12) 0.0371(4) Uani 1 1 d .
F3 F 0.75820(15) 0.52537(14) 0.06456(16) 0.0505(5) Uani 1 1 d .
F4 F 0.6468(2) 0.49157(18) 0.13017(14) 0.0657(7) Uani 1 1 d .
Fe1 Fe 0.5000 0.0000 0.0000 0.01257(13) Uani 1 2 d S
Cl1 Cl 0.88383(6) 0.51685(5) 0.26035(5) 0.03485(19) Uani 1 1 d .
Cl2 Cl 1.07963(6) 0.59612(5) 0.33256(6) 0.0426(2) Uani 1 1 d .
Cl3 Cl 0.94411(7) 0.58756(6) 0.43279(6) 0.0450(2) 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'
B B 0.0013 0.0007 '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'
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'
Cl Cl 0.1484 0.1585 '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
N1 C10 C11 108.6(2) . .
N21 C11 C12 106.9(2) . .
N21 C11 C10 119.3(2) . .
C12 C11 C10 133.7(2) . .
N23 C12 C11 104.8(2) . .
N23 C13 C14 108.5(2) . .
C15 C14 C19 119.9(3) . .
C15 C14 C13 120.8(2) . .
C19 C14 C13 119.2(2) . .
C14 C15 C16 119.9(3) . .
C15 C16 C17 120.0(3) . .
C16 C17 C18 120.6(3) . .
C19 C18 C17 119.0(3) . .
C18 C19 C14 120.6(3) . .
C21 C20 N1 110.80(19) . .
N11 C21 C22 107.5(2) . .
N11 C21 C20 119.2(2) . .
C22 C21 C20 133.1(2) . .
N13 C22 C21 104.5(2) . .
N13 C23 C24 112.2(2) . .
C25 C24 C29 119.6(2) . .
C25 C24 C23 120.1(2) . .
C29 C24 C23 120.3(2) . .
C26 C25 C24 120.1(3) . .
C27 C26 C25 120.1(3) . .
C28 C27 C26 120.0(3) . .
C27 C28 C29 120.3(3) . .
C28 C29 C24 119.9(3) . .
N1 C30 C31 114.20(19) . .
N31 C31 C32 107.7(2) . .
N31 C31 C30 120.4(2) . .
C32 C31 C30 131.8(2) . .
N33 C32 C31 104.8(2) . .
N33 C33 C34 112.5(2) . .
C39 C34 C35 118.7(3) . .
C39 C34 C33 120.3(3) . .
C35 C34 C33 121.0(3) . .
C34 C35 C36 120.5(3) . .
C37 C36 C35 120.4(3) . .
C36 C37 C38 119.9(3) . .
C37 C38 C39 119.6(3) . .
C34 C39 C38 121.0(3) . .
Cl3 C40 Cl1 110.28(17) . .
Cl3 C40 Cl2 110.54(17) . .
Cl1 C40 Cl2 109.50(17) . .
F4 B1 F3 109.6(3) . .
F4 B1 F2 110.3(2) . .
F3 B1 F2 109.4(2) . .
F4 B1 F1 111.1(3) . .
F3 B1 F1 107.9(2) . .
F2 B1 F1 108.6(3) . .
C10 N1 C20 109.78(18) . .
C10 N1 C30 110.76(19) . .
C20 N1 C30 109.87(18) . .
C10 N1 Fe1 104.33(13) . .
C20 N1 Fe1 105.68(14) . .
C30 N1 Fe1 116.12(14) . .
N22 N21 C11 110.6(2) . .
N22 N21 Fe1 129.07(16) . .
C11 N21 Fe1 114.39(16) . .
N21 N22 N23 105.5(2) . .
N22 N23 C12 112.2(2) . .
N22 N23 C13 118.0(2) . .
C12 N23 C13 129.6(2) . .
N12 N11 C21 110.1(2) . .
N12 N11 Fe1 133.15(16) . .
C21 N11 Fe1 114.75(16) . .
N11 N12 N13 105.89(19) . .
N12 N13 C22 111.9(2) . .
N12 N13 C23 119.1(2) . .
C22 N13 C23 128.9(2) . .
N32 N31 C31 109.3(2) . .
N31 N32 N33 107.2(2) . .
N32 N33 C32 111.0(2) . .
N32 N33 C33 119.6(2) . .
C32 N33 C33 129.3(2) . .
N21 Fe1 N21 180.0 3_655 .
N21 Fe1 N11 85.59(8) 3_655 .
N21 Fe1 N11 94.41(8) . .
N21 Fe1 N11 94.41(8) 3_655 3_655
N21 Fe1 N11 85.59(8) . 3_655
N11 Fe1 N11 180.0 . 3_655
N21 Fe1 N1 106.71(7) 3_655 .
N21 Fe1 N1 73.29(7) . .
N11 Fe1 N1 77.11(7) . .
N11 Fe1 N1 102.89(7) 3_655 .
N21 Fe1 N1 73.29(7) 3_655 3_655
N21 Fe1 N1 106.71(7) . 3_655
N11 Fe1 N1 102.89(7) . 3_655
N11 Fe1 N1 77.11(7) 3_655 3_655
N1 Fe1 N1 180.0 . 3_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C10 N1 1.490(3) .
C10 C11 1.495(4) .
C11 N21 1.358(3) .
C11 C12 1.372(3) .
C12 N23 1.347(3) .
C13 N23 1.481(3) .
C13 C14 1.503(4) .
C14 C15 1.383(4) .
C14 C19 1.394(4) .
C15 C16 1.385(5) .
C16 C17 1.387(5) .
C17 C18 1.390(5) .
C18 C19 1.384(4) .
C20 C21 1.484(3) .
C20 N1 1.492(3) .
C21 N11 1.362(3) .
C21 C22 1.372(3) .
C22 N13 1.351(3) .
C23 N13 1.472(3) .
C23 C24 1.514(3) .
C24 C25 1.393(4) .
C24 C29 1.395(4) .
C25 C26 1.389(4) .
C26 C27 1.386(4) .
C27 C28 1.385(4) .
C28 C29 1.389(4) .
C30 N1 1.501(3) .
C30 C31 1.506(3) .
C31 N31 1.359(3) .
C31 C32 1.377(4) .
C32 N33 1.344(3) .
C33 N33 1.474(3) .
C33 C34 1.520(4) .
C34 C39 1.380(4) .
C34 C35 1.392(4) .
C35 C36 1.394(4) .
C36 C37 1.372(5) .
C37 C38 1.390(5) .
C38 C39 1.397(4) .
C40 Cl3 1.757(3) .
C40 Cl1 1.763(3) .
C40 Cl2 1.775(3) .
B1 F4 1.357(4) .
B1 F3 1.381(4) .
B1 F2 1.387(4) .
B1 F1 1.400(4) .
N1 Fe1 2.351(2) .
N21 N22 1.320(3) .
N21 Fe1 2.108(2) .
N22 N23 1.331(3) .
N11 N12 1.318(3) .
N11 Fe1 2.164(2) .
N12 N13 1.339(3) .
N31 N32 1.310(3) .
N32 N33 1.341(3) .
Fe1 N21 2.108(2) 3_655
Fe1 N11 2.164(2) 3_655
Fe1 N1 2.351(2) 3_655
