#------------------------------------------------------------------------------
#$Date: 2025-08-19 21:55:00 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301808 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/30/04/2300443.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_2300443
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_cell_setting           monoclinic
_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                 114.458(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.566(2)
_cell_length_b                   10.0964(8)
_cell_length_c                   18.696(2)
_cell_measurement_temperature    10(1)
_cell_volume                     3018.3(6)
_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  0.0890
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_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            44836
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.601
_exptl_crystal_density_diffrn    1.615
_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         0.504
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.077
_refine_ls_goodness_of_fit_obs   1.221
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         6430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_restrained_S_obs      1.221
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_obs          0.0557
_refine_ls_shift/esd_max         0.581
_refine_ls_shift/esd_mean        0.037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0612P)²+7.9846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1473
_refine_ls_wR_factor_obs         0.1388
_reflns_number_observed          4581
_reflns_number_total             6430
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            zm0081sup1.cif
_cod_data_source_block           hs100
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0612P)^2^+7.9846P] 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^)+(0.0612P)^2^+7.9846P] 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        3018.3(5)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2300443
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 0.00915(10) Uani 1 d S
N411 N 0.07511(11) 0.1168(2) -0.04332(10) 0.0108(4) Uani 1 d .
N311 N 0.14760(12) 0.1809(2) 0.00324(11) 0.0146(5) Uani 1 d .
N211 N 0.18791(12) 0.2146(2) -0.03851(11) 0.0146(5) Uani 1 d .
N111 N 0.14156(11) 0.1703(2) -0.11274(10) 0.0124(5) Uani 1 d .
C111 C 0.07363(13) 0.1131(3) -0.11432(13) 0.0131(5) Uani 1 d .
H111 H 0.0328(16) 0.0715(28) -0.1557(15) 0.014(7) Uiso 1 d .
C211 C 0.16806(14) 0.1940(3) -0.17646(13) 0.0167(6) Uani 1 d .
H21A H 0.2266(15) 0.1622(27) -0.1609(14) 0.011(7) Uiso 1 d .
H21B H 0.1676(20) 0.2865(36) -0.1849(19) 0.038(10) Uiso 1 d .
H21C H 0.1293(15) 0.1517(28) -0.2188(15) 0.012(7) Uiso 1 d .
N421 N -0.07674(11) 0.1697(2) -0.00322(10) 0.0118(5) Uani 1 d .
N321 N -0.12894(11) 0.1764(2) 0.03459(11) 0.0144(5) Uani 1 d .
N221 N -0.16866(12) 0.2879(2) 0.01903(11) 0.0137(5) Uani 1 d .
N121 N -0.14314(11) 0.3554(2) -0.02974(10) 0.0123(5) Uani 1 d .
C121 C -0.08752(14) 0.2823(3) -0.04243(12) 0.0125(5) Uani 1 d .
H121 H -0.0625(18) 0.3018(31) -0.0725(17) 0.025(8) Uiso 1 d .
C221 C -0.17141(14) 0.4907(3) -0.05481(13) 0.0151(6) Uani 1 d .
H22A H -0.1650(25) 0.5055(42) -0.0990(25) 0.066(14) Uiso 1 d .
H22B H -0.2255(21) 0.4880(34) -0.0641(19) 0.039(10) Uiso 1 d .
H22C H -0.1459(28) 0.5624(52) -0.0128(27) 0.089(16) Uiso 1 d .
N431 N 0.08428(11) 0.0517(2) 0.12185(10) 0.0114(4) Uani 1 d .
N331 N 0.14633(11) -0.0291(2) 0.17039(10) 0.0128(5) Uani 1 d .
N231 N 0.19060(11) 0.0305(2) 0.23589(11) 0.0133(5) Uani 1 d .
N131 N 0.15645(11) 0.1521(2) 0.23056(11) 0.0124(5) Uani 1 d .
C131 C 0.09212(13) 0.1648(3) 0.16109(13) 0.0129(5) Uani 1 d .
H131 H 0.0621(15) 0.2406(28) 0.1450(14) 0.011(7) Uiso 1 d .
C231 C 0.18854(14) 0.2469(3) 0.29569(13) 0.0158(6) Uani 1 d .
H23A H 0.1564(18) 0.3314(32) 0.2777(16) 0.025(8) Uiso 1 d .
H23B H 0.1781(15) 0.2087(27) 0.3419(14) 0.010(6) Uiso 1 d .
H23C H 0.2436(14) 0.2610(25) 0.3075(13) 0.003(6) Uiso 1 d .
Fe2 Fe 0.5000 0.0000 0.0000 0.01023(11) Uani 1 d S
N412 N 0.43442(12) 0.1294(2) -0.10039(11) 0.0134(5) Uani 1 d .
N312 N 0.39066(12) 0.2401(2) -0.09778(11) 0.0140(5) Uani 1 d .
N212 N 0.36321(12) 0.3010(2) -0.16496(11) 0.0149(5) Uani 1 d .
N112 N 0.38856(11) 0.2285(2) -0.21208(10) 0.0119(5) Uani 1 d .
C112 C 0.43167(14) 0.1252(3) -0.17205(13) 0.0145(5) Uani 1 d .
H112 H 0.4609(18) 0.0635(33) -0.1892(17) 0.027(8) Uiso 1 d .
C212 C 0.37708(14) 0.2780(3) -0.28943(13) 0.0150(6) Uani 1 d .
H21A H 0.4273(19) 0.3400(34) -0.2794(18) 0.034(9) Uiso 1 d .
H21B H 0.3752(14) 0.2037(25) -0.3196(13) 0.001(6) Uiso 1 d .
H21C H 0.3207(18) 0.3185(32) -0.3175(17) 0.028(8) Uiso 1 d .
N422 N 0.57820(12) 0.1668(2) 0.06243(10) 0.0132(5) Uani 1 d .
N322 N 0.62467(12) 0.1694(2) 0.14193(11) 0.0139(5) Uani 1 d .
N222 N 0.67300(12) 0.2721(2) 0.16090(11) 0.0146(5) Uani 1 d .
N122 N 0.65769(11) 0.3381(2) 0.09301(11) 0.0119(5) Uani 1 d .
C122 C 0.60018(14) 0.2729(3) 0.03421(12) 0.0131(5) Uani 1 d .
H122 H 0.5828(17) 0.2966(30) -0.0143(16) 0.022(8) Uiso 1 d .
C222 C 0.70358(14) 0.4592(3) 0.09313(14) 0.0156(6) Uani 1 d .
H22A H 0.6722(18) 0.5117(30) 0.0539(17) 0.023(8) Uiso 1 d .
H22B H 0.7529(17) 0.4416(31) 0.0878(16) 0.022(8) Uiso 1 d .
H23C H 0.7189(17) 0.5043(29) 0.1439(16) 0.019(7) Uiso 1 d .
N432 N 0.41181(11) 0.0467(2) 0.05130(11) 0.0128(5) Uani 1 d .
N332 N 0.35662(11) -0.0457(2) 0.05689(11) 0.0138(5) Uani 1 d .
N232 N 0.31929(11) 0.0018(2) 0.09785(11) 0.0129(4) Uani 1 d .
N132 N 0.34933(11) 0.1257(2) 0.11961(11) 0.0119(5) Uani 1 d .
C132 C 0.40535(14) 0.1527(3) 0.09082(13) 0.0136(5) Uani 1 d .
H133 H 0.4358(14) 0.2272(25) 0.0964(13) 0.000(6) Uiso 1 d .
C232 C 0.32108(14) 0.2057(3) 0.16883(13) 0.0137(6) Uani 1 d .
H23A H 0.2638(16) 0.2237(29) 0.1413(15) 0.017(7) Uiso 1 d .
H23B H 0.3276(16) 0.1620(29) 0.2128(15) 0.015(7) Uiso 1 d .
H23C H 0.3485(17) 0.2924(31) 0.1817(16) 0.021(8) Uiso 1 d .
B1 B 0.4483(2) 0.5044(3) 0.14742(14) 0.0134(6) Uani 1 d .
F11 F 0.37005(8) 0.4627(2) 0.09452(8) 0.0173(4) Uani 1 d .
F21 F 0.45754(8) 0.63926(15) 0.13814(7) 0.0156(3) Uani 1 d .
F31 F 0.45628(8) 0.4821(2) 0.22440(7) 0.0172(3) Uani 1 d .
F41 F 0.51038(8) 0.4321(2) 0.13604(8) 0.0211(4) Uani 1 d .
B2 B -0.0075(2) 0.5194(3) 0.16441(14) 0.0123(6) Uani 1 d .
F12 F 0.00780(8) 0.45079(15) 0.10607(8) 0.0162(3) Uani 1 d .
F22 F 0.02277(8) 0.64785(15) 0.16913(7) 0.0156(3) Uani 1 d .
F32 F 0.03449(8) 0.45465(15) 0.23636(7) 0.0156(3) Uani 1 d .
F42 F -0.09292(8) 0.52131(15) 0.14500(8) 0.0169(3) 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 91.56(8) 3 3
N411 Fe1 N421 88.44(8) . 3
N411 Fe1 N421 88.44(8) 3 .
N411 Fe1 N421 91.56(8) . .
N421 Fe1 N421 180.0 3 .
N411 Fe1 N431 89.70(7) 3 .
N411 Fe1 N431 90.30(7) . .
N421 Fe1 N431 90.83(7) 3 .
N421 Fe1 N431 89.17(7) . .
N411 Fe1 N431 90.30(7) 3 3
N411 Fe1 N431 89.70(7) . 3
N421 Fe1 N431 89.17(7) 3 3
N421 Fe1 N431 90.83(7) . 3
N431 Fe1 N431 180.0 . 3
C111 N411 N311 106.2(2) . .
C111 N411 Fe1 127.0(2) . .
N311 N411 Fe1 124.74(14) . .
N211 N311 N411 109.7(2) . .
N311 N211 N111 106.4(2) . .
C111 N111 N211 108.7(2) . .
C111 N111 C211 130.0(2) . .
N211 N111 C211 121.2(2) . .
N411 C111 N111 109.0(2) . .
N411 C111 H111 123.3(19) . .
N111 C111 H111 127.5(19) . .
N111 C211 H21A 110.3(15) . .
N111 C211 H21B 108.3(22) . .
H21A C211 H21B 107.5(26) . .
N111 C211 H21C 104.8(18) . .
H21A C211 H21C 114.4(23) . .
H21B C211 H21C 111.5(25) . .
C121 N421 N321 105.7(2) . .
C121 N421 Fe1 129.8(2) . .
N321 N421 Fe1 124.5(2) . .
N221 N321 N421 109.9(2) . .
N321 N221 N121 106.9(2) . .
C121 N121 N221 108.4(2) . .
C121 N121 C221 129.9(2) . .
N221 N121 C221 121.5(2) . .
N421 C121 N121 109.1(2) . .
N421 C121 H121 124.0(21) . .
N121 C121 H121 126.9(21) . .
N121 C221 H22A 107.3(28) . .
N121 C221 H22B 103.1(22) . .
H22A C221 H22B 110.9(33) . .
N121 C221 H22C 115.6(27) . .
H22A C221 H22C 114.1(39) . .
H22B C221 H22C 105.3(35) . .
C131 N431 N331 105.9(2) . .
C131 N431 Fe1 130.04(15) . .
N331 N431 Fe1 123.8(2) . .
N231 N331 N431 110.7(2) . .
N331 N231 N131 106.1(2) . .
C131 N131 N231 109.4(2) . .
C131 N131 C231 128.9(2) . .
N231 N131 C231 121.7(2) . .
N431 C131 N131 107.9(2) . .
N431 C131 H131 128.8(16) . .
N131 C131 H131 123.2(16) . .
N131 C231 H23A 107.9(16) . .
N131 C231 H23B 108.1(15) . .
H23A C231 H23B 109.3(24) . .
N131 C231 H23C 108.0(16) . .
H23A C231 H23C 110.0(23) . .
H23B C231 H23C 113.3(20) . .
N422 Fe2 N422 180.0 . 3_655
N422 Fe2 N432 90.14(8) . .
N422 Fe2 N432 89.86(8) 3_655 .
N422 Fe2 N432 89.86(8) . 3_655
N422 Fe2 N432 90.14(8) 3_655 3_655
N432 Fe2 N432 180.0 . 3_655
N422 Fe2 N412 90.61(7) . 3_655
N422 Fe2 N412 89.39(7) 3_655 3_655
N432 Fe2 N412 88.24(7) . 3_655
N432 Fe2 N412 91.76(7) 3_655 3_655
N422 Fe2 N412 89.39(7) . .
N422 Fe2 N412 90.61(7) 3_655 .
N432 Fe2 N412 91.76(7) . .
N432 Fe2 N412 88.24(7) 3_655 .
N412 Fe2 N412 180.0 3_655 .
C112 N412 N312 106.1(2) . .
C112 N412 Fe2 129.6(2) . .
N312 N412 Fe2 124.21(14) . .
N212 N312 N412 109.9(2) . .
N312 N212 N112 106.4(2) . .
C112 N112 N212 108.9(2) . .
C112 N112 C212 129.8(2) . .
N212 N112 C212 120.7(2) . .
N112 C112 N412 108.7(2) . .
N112 C112 H112 126.3(19) . .
N412 C112 H112 124.7(18) . .
N112 C212 H21A 105.6(17) . .
N112 C212 H21B 106.2(15) . .
H21A C212 H21B 114.3(24) . .
N112 C212 H21C 111.1(19) . .
H21A C212 H21C 115.8(26) . .
H21B C212 H21C 103.5(22) . .
C122 N422 N322 106.1(2) . .
C122 N422 Fe2 129.49(14) . .
N322 N422 Fe2 123.8(2) . .
N222 N322 N422 110.0(2) . .
N322 N222 N122 106.5(2) . .
C122 N122 N222 108.7(2) . .
C122 N122 C222 130.4(2) . .
N222 N122 C222 120.8(2) . .
N122 C122 N422 108.7(2) . .
N122 C122 H122 123.6(20) . .
N422 C122 H122 127.6(20) . .
N122 C222 H22A 110.1(19) . .
N122 C222 H22B 112.1(19) . .
H22A C222 H22B 108.3(28) . .
N122 C222 H23C 108.5(18) . .
H22A C222 H23C 110.4(26) . .
H22B C222 H23C 107.3(23) . .
C132 N432 N332 106.1(2) . .
C132 N432 Fe2 131.0(2) . .
N332 N432 Fe2 122.4(2) . .
N232 N332 N432 109.9(2) . .
N332 N232 N132 106.9(2) . .
C132 N132 N232 109.2(2) . .
C132 N132 C232 130.1(2) . .
N232 N132 C232 120.6(2) . .
N132 C132 N432 107.9(2) . .
N132 C132 H133 128.6(16) . .
N432 C132 H133 123.5(16) . .
N132 C232 H23A 109.2(18) . .
N132 C232 H23B 111.1(19) . .
H23A C232 H23B 107.4(25) . .
N132 C232 H23C 112.8(18) . .
H23A C232 H23C 105.5(24) . .
H23B C232 H23C 110.5(24) . .
F11 B1 F21 109.9(2) . .
F11 B1 F41 109.8(2) . .
F21 B1 F41 110.7(2) . .
F11 B1 F31 109.4(2) . .
F21 B1 F31 108.5(2) . .
F41 B1 F31 108.6(2) . .
F22 B2 F42 110.3(2) . .
F22 B2 F32 109.9(2) . .
F42 B2 F32 109.8(2) . .
F22 B2 F12 108.5(2) . .
F42 B2 F12 109.6(2) . .
F32 B2 F12 108.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N411 2.162(2) 3
Fe1 N411 2.162(2) .
Fe1 N421 2.166(2) 3
Fe1 N421 2.166(2) .
Fe1 N431 2.205(2) .
Fe1 N431 2.205(2) 3
N411 C111 1.317(3) .
N411 N311 1.371(3) .
N311 N211 1.298(3) .
N211 N111 1.361(3) .
N111 C111 1.315(3) .
N111 C211 1.467(3) .
C111 H111 0.91(2) .
C211 H21A 1.00(3) .
C211 H21B 0.95(4) .
C211 H21C 0.91(2) .
N421 C121 1.323(3) .
N421 N321 1.372(3) .
N321 N221 1.293(3) .
N221 N121 1.355(3) .
N121 C121 1.322(3) .
N121 C221 1.463(3) .
C121 H121 0.87(3) .
C221 H22A 0.89(5) .
C221 H22B 0.89(4) .
C221 H22C 1.02(5) .
N431 C131 1.334(3) .
N431 N331 1.363(3) .
N331 N231 1.296(3) .
N231 N131 1.351(3) .
N131 C131 1.329(3) .
N131 C231 1.466(3) .
C131 H131 0.91(3) .
C231 H23A 1.00(3) .
C231 H23B 1.03(3) .
C231 H23C 0.91(2) .
Fe2 N422 2.181(2) .
Fe2 N422 2.181(2) 3_655
Fe2 N432 2.185(2) .
Fe2 N432 2.185(2) 3_655
Fe2 N412 2.183(2) 3_655
Fe2 N412 2.183(2) .
N412 C112 1.321(3) .
N412 N312 1.369(3) .
N312 N212 1.299(3) .
N212 N112 1.355(3) .
N112 C112 1.324(3) .
N112 C212 1.463(3) .
C112 H112 0.94(3) .
C212 H21A 1.03(3) .
C212 H21B 0.93(2) .
C212 H21C 1.00(3) .
N422 C122 1.320(3) .
N422 N322 1.368(2) .
N322 N222 1.293(3) .
N222 N122 1.358(3) .
N122 C122 1.320(3) .
N122 C222 1.464(3) .
C122 H122 0.86(3) .
C222 H22A 0.89(3) .
C222 H22B 0.93(3) .
C222 H23C 0.99(3) .
N432 C132 1.332(3) .
N432 N332 1.380(3) .
N332 N232 1.289(3) .
N232 N132 1.354(3) .
N132 C132 1.331(3) .
N132 C232 1.457(3) .
C132 H133 0.90(2) .
C232 H23A 0.94(3) .
C232 H23B 0.90(3) .
C232 H23C 0.98(3) .
B1 F11 1.385(3) .
B1 F21 1.391(3) .
B1 F41 1.400(3) .
B1 F31 1.405(3) .
B2 F22 1.390(3) .
B2 F42 1.391(3) .
B2 F32 1.400(3) .
B2 F12 1.409(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139088915
