#------------------------------------------------------------------------------
#$Date: 2025-08-19 21:55:00 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301808 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/04/2300445.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2300445
loop_
_publ_author_name
'Kusz, Joachim'
'Spiering, Hartmut'
'Gütlich, Philipp'
_publ_section_title
;
 X-ray structure study of the light-induced metastable states of the
 spin-crossover compound [Fe(mtz)6](BF4)2
;
_journal_issue                   3
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              229
_journal_paper_doi               10.1107/S0021889801000462
_journal_volume                  34
_journal_year                    2001
_chemical_formula_sum            'C12 H24 B2 F8 Fe N24'
_chemical_formula_weight         734.02
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 113.912(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.207(2)
_cell_length_b                   10.2140(14)
_cell_length_c                   18.406(3)
_cell_measurement_temperature    10(1)
_cell_volume                     2957.2(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      10(1)
_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  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34261
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    0.614
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.102
_refine_ls_goodness_of_fit_obs   1.259
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         6057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_restrained_S_obs      1.259
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_obs          0.0550
_refine_ls_shift/esd_max         -0.249
_refine_ls_shift/esd_mean        0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0737P)²+3.9660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1559
_refine_ls_wR_factor_obs         0.1465
_reflns_number_observed          4245
_reflns_number_total             6057
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            zm0081sup1.cif
_cod_data_source_block           ls100
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+3.9660P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0737P)^2^+3.9660P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2957.3(7)
_cod_database_code               2300445
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.0000 0.0000 0.0000 0.0100(2) Uani 1 d S
N411 N 0.0695(2) 0.1120(3) -0.0420(2) 0.0128(7) Uani 1 d .
N311 N 0.1357(2) 0.1905(4) 0.0038(2) 0.0184(7) Uani 1 d .
N211 N 0.1755(2) 0.2321(3) -0.0380(2) 0.0183(7) Uani 1 d .
N111 N 0.1353(2) 0.1799(3) -0.1115(2) 0.0147(7) Uani 1 d .
C111 C 0.0706(2) 0.1086(4) -0.1132(2) 0.0138(8) Uani 1 d .
H111 H 0.0305(28) 0.0660(47) -0.1554(26) 0.024(12) Uiso 1 d .
C211 C 0.1617(3) 0.2091(5) -0.1761(2) 0.0179(9) Uani 1 d .
H21A H 0.2191(34) 0.1788(52) -0.1624(29) 0.043(15) Uiso 1 d .
H21B H 0.1570(25) 0.3012(45) -0.1813(22) 0.011(10) Uiso 1 d .
H21C H 0.1246(24) 0.1721(40) -0.2172(23) 0.007(9) Uiso 1 d .
N421 N -0.0731(2) 0.1570(3) -0.0008(2) 0.0148(7) Uani 1 d .
N321 N -0.1242(2) 0.1614(3) 0.0404(2) 0.0166(7) Uani 1 d .
N221 N -0.1655(2) 0.2704(4) 0.0257(2) 0.0174(7) Uani 1 d .
N121 N -0.1415(2) 0.3383(3) -0.0255(2) 0.0148(7) Uani 1 d .
C121 C -0.0853(2) 0.2677(4) -0.0404(2) 0.0148(8) Uani 1 d .
H121 H -0.0641(26) 0.2857(44) -0.0702(25) 0.021(12) Uiso 1 d .
C221 C -0.1718(3) 0.4717(5) -0.0500(2) 0.0201(9) Uani 1 d .
H22A H -0.1558(46) 0.4949(65) -0.0884(44) 0.083(24) Uiso 1 d .
H22B H -0.2296(31) 0.4772(46) -0.0688(26) 0.027(12) Uiso 1 d .
H22C H -0.1408(51) 0.5335(80) -0.0069(50) 0.109(28) Uiso 1 d .
N431 N 0.0806(2) 0.0453(3) 0.1135(2) 0.0141(7) Uani 1 d .
N331 N 0.1418(2) -0.0360(3) 0.1633(2) 0.0148(7) Uani 1 d .
N231 N 0.1864(2) 0.0223(3) 0.2286(2) 0.0176(7) Uani 1 d .
N131 N 0.1546(2) 0.1449(3) 0.2228(2) 0.0141(7) Uani 1 d .
C131 C 0.0897(2) 0.1578(4) 0.1526(2) 0.0148(8) Uani 1 d .
H131 H 0.0640(24) 0.2360(42) 0.1370(21) 0.007(10) Uiso 1 d .
C231 C 0.1886(2) 0.2396(4) 0.2881(2) 0.0170(8) Uani 1 d .
H23A H 0.1585(27) 0.3244(47) 0.2716(24) 0.021(11) Uiso 1 d .
H23B H 0.1739(27) 0.2113(46) 0.3300(26) 0.026(12) Uiso 1 d .
H23C H 0.2461(25) 0.2458(40) 0.3046(21) 0.008(9) Uiso 1 d .
Fe2 Fe 0.5000 0.0000 0.0000 0.0109(2) Uani 1 d S
N412 N 0.4413(2) 0.1229(3) -0.0910(2) 0.0147(7) Uani 1 d .
N312 N 0.3938(2) 0.2284(3) -0.0868(2) 0.0157(7) Uani 1 d .
N212 N 0.3652(2) 0.2925(4) -0.1533(2) 0.0183(8) Uani 1 d .
N112 N 0.3935(2) 0.2262(3) -0.2019(2) 0.0139(7) Uani 1 d .
C112 C 0.4398(2) 0.1252(4) -0.1631(2) 0.0151(8) Uani 1 d .
H112 H 0.4697(22) 0.0724(41) -0.1788(20) 0.005(9) Uiso 1 d .
C212 C 0.3811(3) 0.2801(5) -0.2798(2) 0.0188(9) Uani 1 d .
H21A H 0.4311(28) 0.3396(47) -0.2685(25) 0.026(12) Uiso 1 d .
H21B H 0.3799(30) 0.2024(50) -0.3157(28) 0.035(13) Uiso 1 d .
H21C H 0.3214(32) 0.3143(50) -0.3042(28) 0.038(14) Uiso 1 d .
N422 N 0.5759(2) 0.1485(4) 0.0612(2) 0.0161(7) Uani 1 d .
N322 N 0.6226(2) 0.1472(4) 0.1417(2) 0.0168(7) Uani 1 d .
N222 N 0.6709(2) 0.2490(4) 0.1622(2) 0.0179(7) Uani 1 d .
N122 N 0.6552(2) 0.3186(3) 0.0952(2) 0.0141(7) Uani 1 d .
C122 C 0.5978(2) 0.2566(4) 0.0348(2) 0.0144(8) Uani 1 d .
H122 H 0.5749(22) 0.2895(37) -0.0185(21) 0.006(9) Uiso 1 d .
C222 C 0.6990(3) 0.4428(4) 0.0976(2) 0.0172(8) Uani 1 d .
H22A H 0.6718(25) 0.4854(39) 0.0523(24) 0.011(10) Uiso 1 d .
H22B H 0.7510(31) 0.4385(52) 0.0980(27) 0.035(14) Uiso 1 d .
H23C H 0.7048(26) 0.4947(41) 0.1453(25) 0.018(11) Uiso 1 d .
N432 N 0.4170(2) 0.0432(3) 0.0490(2) 0.0150(7) Uani 1 d .
N332 N 0.3593(2) -0.0463(3) 0.0538(2) 0.0160(7) Uani 1 d .
N232 N 0.3196(2) 0.0039(3) 0.0932(2) 0.0161(7) Uani 1 d .
N132 N 0.3503(2) 0.1254(3) 0.1152(2) 0.0133(7) Uani 1 d .
C132 C 0.4097(2) 0.1483(4) 0.0879(2) 0.0159(8) Uani 1 d .
H133 H 0.4383(23) 0.2213(40) 0.0963(20) 0.003(9) Uiso 1 d .
C232 C 0.3218(2) 0.2054(4) 0.1650(2) 0.0154(8) Uani 1 d .
H23A H 0.2638(29) 0.2352(46) 0.1355(25) 0.023(11) Uiso 1 d .
H23B H 0.3226(28) 0.1592(50) 0.2043(28) 0.030(13) Uiso 1 d .
H23C H 0.3611(24) 0.2825(40) 0.1879(21) 0.007(9) Uiso 1 d .
B1 B 0.4488(3) 0.4994(5) 0.1436(2) 0.0145(9) Uani 1 d .
F11 F 0.37172(13) 0.4500(2) 0.08997(11) 0.0193(5) Uani 1 d .
F21 F 0.45344(13) 0.6329(2) 0.13204(11) 0.0187(5) Uani 1 d .
F31 F 0.45556(13) 0.4779(2) 0.22126(11) 0.0186(5) Uani 1 d .
F41 F 0.51535(13) 0.4329(2) 0.13410(13) 0.0217(5) Uani 1 d .
B2 B -0.0041(3) 0.5138(5) 0.1662(2) 0.0144(9) Uani 1 d .
F12 F 0.01330(13) 0.4452(2) 0.10821(12) 0.0182(5) Uani 1 d .
F22 F 0.02077(13) 0.6436(2) 0.16672(11) 0.0181(5) Uani 1 d .
F32 F 0.04182(13) 0.4574(2) 0.24033(11) 0.0175(5) Uani 1 d .
F42 F -0.09067(13) 0.5080(2) 0.14841(12) 0.0181(5) Uani 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'
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
N411 Fe1 N411 180.0 . 3
N411 Fe1 N421 89.39(12) . 3
N411 Fe1 N421 90.61(12) 3 3
N411 Fe1 N421 90.61(12) . .
N411 Fe1 N421 89.39(12) 3 .
N421 Fe1 N421 180.0 3 .
N411 Fe1 N431 90.02(11) . .
N411 Fe1 N431 89.98(11) 3 .
N421 Fe1 N431 90.53(12) 3 .
N421 Fe1 N431 89.47(12) . .
N411 Fe1 N431 89.98(11) . 3
N411 Fe1 N431 90.02(11) 3 3
N421 Fe1 N431 89.47(12) 3 3
N421 Fe1 N431 90.53(12) . 3
N431 Fe1 N431 180.0 . 3
C111 N411 N311 106.5(3) . .
C111 N411 Fe1 127.9(3) . .
N311 N411 Fe1 124.8(2) . .
N211 N311 N411 109.7(3) . .
N311 N211 N111 106.5(3) . .
C111 N111 N211 109.1(3) . .
C111 N111 C211 129.0(3) . .
N211 N111 C211 121.9(3) . .
N111 C111 N411 108.3(3) . .
N111 C111 H111 128.6(27) . .
N411 C111 H111 123.1(27) . .
N111 C211 H21A 110.2(30) . .
N111 C211 H21B 104.1(23) . .
H21A C211 H21B 112.5(40) . .
N111 C211 H21C 105.2(25) . .
H21A C211 H21C 113.9(39) . .
H21B C211 H21C 110.3(35) . .
C121 N421 N321 106.4(3) . .
C121 N421 Fe1 129.9(2) . .
N321 N421 Fe1 123.6(2) . .
N221 N321 N421 109.5(3) . .
N321 N221 N121 106.8(3) . .
C121 N121 N221 108.6(3) . .
C121 N121 C221 130.0(3) . .
N221 N121 C221 121.2(3) . .
N421 C121 N121 108.7(3) . .
N421 C121 H121 124.5(33) . .
N121 C121 H121 126.7(33) . .
N121 C221 H22A 107.9(44) . .
N121 C221 H22B 111.8(30) . .
H22A C221 H22B 108.9(53) . .
N121 C221 H22C 109.9(48) . .
H22A C221 H22C 103.2(60) . .
H22B C221 H22C 114.7(53) . .
C131 N431 N331 105.8(3) . .
C131 N431 Fe1 129.2(3) . .
N331 N431 Fe1 124.8(2) . .
N231 N331 N431 110.8(3) . .
N331 N231 N131 106.6(3) . .
C131 N131 N231 108.9(3) . .
C131 N131 C231 129.0(3) . .
N231 N131 C231 122.1(3) . .
N131 C131 N431 108.0(4) . .
N131 C131 H131 120.6(24) . .
N431 C131 H131 131.1(24) . .
N131 C231 H23A 109.9(24) . .
N131 C231 H23B 108.4(28) . .
H23A C231 H23B 103.7(36) . .
N131 C231 H23C 109.7(24) . .
H23A C231 H23C 113.8(35) . .
H23B C231 H23C 111.1(34) . .
N412 Fe2 N412 180.0 3_655 .
N412 Fe2 N422 89.34(13) 3_655 3_655
N412 Fe2 N422 90.66(13) . 3_655
N412 Fe2 N422 90.66(13) 3_655 .
N412 Fe2 N422 89.34(13) . .
N422 Fe2 N422 180.0 3_655 .
N412 Fe2 N432 91.59(12) 3_655 3_655
N412 Fe2 N432 88.41(12) . 3_655
N422 Fe2 N432 90.07(12) 3_655 3_655
N422 Fe2 N432 89.93(12) . 3_655
N412 Fe2 N432 88.41(12) 3_655 .
N412 Fe2 N432 91.59(12) . .
N422 Fe2 N432 89.93(12) 3_655 .
N422 Fe2 N432 90.07(12) . .
N432 Fe2 N432 180.0 3_655 .
C112 N412 N312 105.9(3) . .
C112 N412 Fe2 130.4(3) . .
N312 N412 Fe2 123.7(2) . .
N212 N312 N412 110.5(3) . .
N312 N212 N112 105.6(3) . .
C112 N112 N212 109.4(3) . .
C112 N112 C212 129.5(3) . .
N212 N112 C212 120.4(3) . .
N412 C112 N112 108.6(3) . .
N412 C112 H112 123.4(24) . .
N112 C112 H112 127.8(24) . .
N112 C212 H21A 104.6(24) . .
N112 C212 H21B 107.2(27) . .
H21A C212 H21B 113.1(36) . .
N112 C212 H21C 106.6(27) . .
H21A C212 H21C 121.2(39) . .
H21B C212 H21C 103.4(38) . .
C122 N422 N322 106.1(3) . .
C122 N422 Fe2 129.6(2) . .
N322 N422 Fe2 124.0(3) . .
N222 N322 N422 109.6(3) . .
N322 N222 N122 106.9(3) . .
C122 N122 N222 108.8(3) . .
C122 N122 C222 130.1(3) . .
N222 N122 C222 121.2(3) . .
N122 C122 N422 108.7(3) . .
N122 C122 H122 123.6(22) . .
N422 C122 H122 127.6(22) . .
N122 C222 H22A 109.1(25) . .
N122 C222 H22B 117.3(35) . .
H22A C222 H22B 100.3(38) . .
N122 C222 H23C 110.6(24) . .
H22A C222 H23C 113.2(35) . .
H22B C222 H23C 106.1(39) . .
C132 N432 N332 105.9(3) . .
C132 N432 Fe2 131.1(3) . .
N332 N432 Fe2 122.7(2) . .
N232 N332 N432 109.4(3) . .
N332 N232 N132 107.6(3) . .
C132 N132 N232 108.5(3) . .
C132 N132 C232 130.2(4) . .
N232 N132 C232 121.1(3) . .
N432 C132 N132 108.5(4) . .
N432 C132 H133 128.2(23) . .
N132 C132 H133 123.3(24) . .
N132 C232 H23A 110.9(25) . .
N132 C232 H23B 109.1(33) . .
H23A C232 H23B 107.6(39) . .
N132 C232 H23C 111.2(20) . .
H23A C232 H23C 110.5(35) . .
H23B C232 H23C 107.3(37) . .
F11 B1 F21 110.3(3) . .
F11 B1 F31 109.2(3) . .
F21 B1 F31 108.8(3) . .
F11 B1 F41 109.2(3) . .
F21 B1 F41 110.9(3) . .
F31 B1 F41 108.4(3) . .
F22 B2 F42 109.8(3) . .
F22 B2 F32 109.6(3) . .
F42 B2 F32 109.9(3) . .
F22 B2 F12 108.7(3) . .
F42 B2 F12 109.7(3) . .
F32 B2 F12 109.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N411 2.021(3) .
Fe1 N411 2.021(3) 3
Fe1 N421 2.034(3) 3
Fe1 N421 2.034(3) .
Fe1 N431 2.038(3) .
Fe1 N431 2.038(3) 3
N411 C111 1.319(4) .
N411 N311 1.367(4) .
N311 N211 1.292(4) .
N211 N111 1.354(4) .
N111 C111 1.319(5) .
N111 C211 1.466(4) .
C111 H111 0.91(5) .
C211 H21A 0.97(5) .
C211 H21B 0.95(4) .
C211 H21C 0.86(4) .
N421 C121 1.315(5) .
N421 N321 1.376(4) .
N321 N221 1.289(5) .
N221 N121 1.361(4) .
N121 C121 1.321(5) .
N121 C221 1.463(5) .
C121 H121 0.79(4) .
C221 H22A 0.89(7) .
C221 H22B 0.91(5) .
C221 H22C 0.98(8) .
N431 C131 1.331(5) .
N431 N331 1.363(4) .
N331 N231 1.281(4) .
N231 N131 1.353(5) .
N131 C131 1.328(5) .
N131 C231 1.468(5) .
C131 H131 0.90(4) .
C231 H23A 0.99(5) .
C231 H23B 0.95(4) .
C231 H23C 0.91(4) .
Fe2 N412 2.007(3) 3_655
Fe2 N412 2.007(3) .
Fe2 N422 2.021(3) 3_655
Fe2 N422 2.021(3) .
Fe2 N432 2.023(3) 3_655
Fe2 N432 2.023(3) .
N412 C112 1.319(4) .
N412 N312 1.373(4) .
N312 N212 1.296(4) .
N212 N112 1.359(4) .
N112 C112 1.322(5) .
N112 C212 1.468(5) .
C112 H112 0.87(4) .
C212 H21A 1.00(5) .
C212 H21B 1.03(5) .
C212 H21C 1.00(5) .
N422 C122 1.321(5) .
N422 N322 1.369(4) .
N322 N222 1.288(5) .
N222 N122 1.353(4) .
N122 C122 1.313(5) .
N122 C222 1.468(5) .
C122 H122 0.96(4) .
C222 H22A 0.89(4) .
C222 H22B 0.89(5) .
C222 H23C 1.00(4) .
N432 C132 1.325(5) .
N432 N332 1.378(4) .
N332 N232 1.289(4) .
N232 N132 1.345(5) .
N132 C132 1.329(5) .
N132 C232 1.454(5) .
C132 H133 0.87(4) .
C232 H23A 0.97(4) .
C232 H23B 0.86(5) .
C232 H23C 1.01(4) .
B1 F11 1.387(5) .
B1 F21 1.388(5) .
B1 F31 1.404(4) .
B1 F41 1.402(5) .
B2 F22 1.392(5) .
B2 F42 1.391(5) .
B2 F32 1.395(4) .
B2 F12 1.406(5) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139088915
