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#$Date: 2019-11-17 11:35:04 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229626 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/58/7045875.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_7045875
loop_
_publ_author_name
'Knoll, Christian'
'Müller, Danny'
'Seifried, Marco'
'Giester, Gerald'
'Welch, Jan M.'
'Artner, Werner'
'Hradil, Klaudia'
'Reissner, Michael'
'Weinberger, Peter'
_publ_section_title
;
 Cooperativity in spin crossover materials as ligand's responsibility -
 investigations of the Fe(ii) -
 1,3-bis((1H-tetrazol-1-yl)methyl)bicyclo[1.1.1]pentane system.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5553
_journal_page_last               5557
_journal_paper_doi               10.1039/c8dt00781k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C27 H36 Cl2 Fe N24 O8'
_chemical_formula_weight         951.55
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2017-07-26 deposited with the CCDC.
2018-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   11.1004(7)
_cell_length_b                   11.1004(7)
_cell_length_c                   19.4074(15)
_cell_measurement_temperature    100(2)
_cell_volume                     2071.0(2)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48146
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.566
_diffrn_reflns_theta_min         3.671
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             980
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.264
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         2123
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.264
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0953
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+14.0542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1876
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1949
_reflns_number_total             2123
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00781k2.cif
_cod_data_source_block           tu65_100k_sq
_cod_depositor_comments
'Adding full bibliography for 7045874--7045877.cif.'
_cod_original_cell_volume        2071.0(3)
_cod_database_code               7045875
_shelx_shelxl_version_number     2016/4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
FE Fe 0.000000 0.000000 0.500000 0.0153(3) Uani 1 6 d S T P
N1 N 0.2741(4) 0.3591(4) 0.39569(18) 0.0235(7) Uani 1 1 d . . .
N2 N 0.1505(4) 0.3522(4) 0.3823(2) 0.0286(8) Uani 1 1 d . . .
N3 N 0.0548(4) 0.2388(4) 0.40987(19) 0.0250(7) Uani 1 1 d . . .
N4 N 0.1136(3) 0.1709(4) 0.44110(16) 0.0183(6) Uani 1 1 d . . .
C1 C 0.2490(4) 0.2469(4) 0.4312(2) 0.0232(8) Uani 1 1 d . . .
H1 H 0.316887 0.224945 0.446925 0.028 Uiso 1 1 calc R U .
C2 C 0.4050(5) 0.4740(4) 0.3706(2) 0.0287(9) Uani 1 1 d . . .
H2A H 0.482883 0.480115 0.398183 0.034 Uiso 1 1 calc R U .
H2B H 0.404489 0.562403 0.376186 0.034 Uiso 1 1 calc R U .
C3 C 0.4261(4) 0.4534(4) 0.2959(2) 0.0195(7) Uani 1 1 d . . .
C4 C 0.4370(4) 0.3297(4) 0.2655(2) 0.0238(8) Uani 1 1 d . . .
H4A H 0.520876 0.325016 0.278336 0.029 Uiso 1 1 calc R U .
H4B H 0.350718 0.237888 0.266206 0.029 Uiso 1 1 calc R U .
C5 C 0.5509(5) 0.5509(5) 0.250000 0.0216(11) Uani 1 2 d S T P
H5A H 0.558851 0.641275 0.237958 0.026 Uiso 0.5 1 calc R U P
H5B H 0.641273 0.558848 0.262042 0.026 Uiso 0.5 1 calc R U P
CL1 Cl 0.666667 0.333333 0.45903(8) 0.0235(3) Uani 1 3 d S T P
O2 O 0.666667 0.333333 0.5266(10) 0.154(14) Uani 0.500(0) 3 d S T P
O3 O 0.666667 0.333333 0.3942(11) 0.20(2) Uani 0.500(0) 3 d S T P
O1A O 0.5378(17) 0.254(2) 0.4815(13) 0.180(12) Uani 0.500(0) 1 d . . P
O1B O 0.5359(13) 0.2359(13) 0.4363(10) 0.119(9) Uani 0.500(0) 1 d . . P
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'
Cl Cl 0.1484 0.1585 '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
N4 FE N4 180.00(15) 9_556 3
N4 FE N4 88.73(13) 9_556 .
N4 FE N4 91.27(13) 3 .
N4 FE N4 91.27(13) 9_556 7_556
N4 FE N4 88.73(13) 3 7_556
N4 FE N4 180.0 . 7_556
N4 FE N4 88.73(13) 9_556 2
N4 FE N4 91.27(13) 3 2
N4 FE N4 91.27(13) . 2
N4 FE N4 88.73(13) 7_556 2
N4 FE N4 91.27(13) 9_556 8_556
N4 FE N4 88.73(13) 3 8_556
N4 FE N4 88.73(13) . 8_556
N4 FE N4 91.27(13) 7_556 8_556
N4 FE N4 180.00(14) 2 8_556
C1 N1 N2 108.3(4) . .
C1 N1 C2 130.2(4) . .
N2 N1 C2 121.4(4) . .
N3 N2 N1 106.9(3) . .
N2 N3 N4 109.7(3) . .
C1 N4 N3 106.9(3) . .
C1 N4 FE 131.1(3) . .
N3 N4 FE 121.6(2) . .
N4 C1 N1 108.2(4) . .
N4 C1 H1 125.9 . .
N1 C1 H1 125.9 . .
N1 C2 C3 110.6(3) . .
N1 C2 H2A 109.5 . .
C3 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
C3 C2 H2B 109.5 . .
H2A C2 H2B 108.1 . .
C2 C3 C5 127.1(3) . .
C2 C3 C4 127.4(4) . 4
C5 C3 C4 88.0(3) . 4
C2 C3 C4 125.9(3) . .
C5 C3 C4 87.8(3) . .
C4 C3 C4 87.6(3) 4 .
C2 C3 C3 179.0(4) . 4
C5 C3 C3 53.04(19) . 4
C4 C3 C3 53.4(2) 4 4
C4 C3 C3 53.1(2) . 4
C3 C4 C3 73.5(3) 4 .
C3 C4 H4A 116.2 4 .
C3 C4 H4A 116.2 . .
C3 C4 H4B 116.2 4 .
C3 C4 H4B 116.2 . .
H4A C4 H4B 113.2 . .
C3 C5 C3 73.9(4) 4 .
C3 C5 H5A 116.1 4 .
C3 C5 H5A 116.1 . .
C3 C5 H5B 116.1 4 .
C3 C5 H5B 116.1 . .
H5A C5 H5B 113.1 . .
O3 CL1 O2 180.0 . .
O3 CL1 O1A 109.2(11) . 2_655
O2 CL1 O1A 70.8(11) . 2_655
O3 CL1 O1A 109.2(11) . 3_665
O2 CL1 O1A 70.8(11) . 3_665
O1A CL1 O1A 109.7(11) 2_655 3_665
O3 CL1 O1A 109.2(11) . .
O2 CL1 O1A 70.8(11) . .
O1A CL1 O1A 109.7(11) 2_655 .
O1A CL1 O1A 109.7(11) 3_665 .
O3 CL1 O1B 71.3(9) . 2_655
O2 CL1 O1B 108.7(9) . 2_655
O1A CL1 O1B 38.7(13) 2_655 2_655
O1A CL1 O1B 116.0(14) 3_665 2_655
O1A CL1 O1B 131.2(15) . 2_655
O3 CL1 O1B 71.3(9) . .
O2 CL1 O1B 108.7(9) . .
O1A CL1 O1B 116.0(14) 2_655 .
O1A CL1 O1B 131.2(15) 3_665 .
O1A CL1 O1B 38.7(13) . .
O1B CL1 O1B 110.3(9) 2_655 .
O3 CL1 O1B 71.3(9) . 3_665
O2 CL1 O1B 108.7(9) . 3_665
O1A CL1 O1B 131.2(15) 2_655 3_665
O1A CL1 O1B 38.7(13) 3_665 3_665
O1A CL1 O1B 116.0(14) . 3_665
O1B CL1 O1B 110.3(9) 2_655 3_665
O1B CL1 O1B 110.3(9) . 3_665
CL1 O2 O1A 55.0(8) . 2_655
CL1 O2 O1A 55.0(8) . 3_665
O1A O2 O1A 90.3(12) 2_655 3_665
CL1 O2 O1A 55.0(8) . .
O1A O2 O1A 90.3(12) 2_655 .
O1A O2 O1A 90.3(12) 3_665 .
CL1 O3 O1B 58.0(8) . 2_655
CL1 O3 O1B 58.0(8) . 3_665
O1B O3 O1B 94.5(11) 2_655 3_665
CL1 O3 O1B 58.0(8) . .
O1B O3 O1B 94.5(11) 2_655 .
O1B O3 O1B 94.5(11) 3_665 .
O1B O1A CL1 74.0(14) . .
O1B O1A O2 126.9(19) . .
CL1 O1A O2 54.2(10) . .
O1A O1B CL1 67.3(12) . .
O1A O1B O3 116.9(18) . .
CL1 O1B O3 50.7(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
FE N4 2.026(3) 9_556
FE N4 2.026(3) 3
FE N4 2.026(3) .
FE N4 2.026(3) 7_556
FE N4 2.026(3) 2
FE N4 2.026(3) 8_556
N1 C1 1.327(5) .
N1 N2 1.361(5) .
N1 C2 1.456(5) .
N2 N3 1.290(5) .
N3 N4 1.361(5) .
N4 C1 1.319(5) .
C1 H1 0.9500 .
C2 C3 1.505(6) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C5 1.544(6) .
C3 C4 1.549(5) 4
C3 C4 1.554(5) .
C3 C3 1.856(8) 4
C4 C3 1.549(5) 4
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C3 1.544(6) 4
C5 H5A 0.9900 .
C5 H5B 0.9900 .
CL1 O3 1.26(2) .
CL1 O2 1.31(2) .
CL1 O1A 1.324(13) 2_655
CL1 O1A 1.324(13) 3_665
CL1 O1A 1.324(13) .
CL1 O1B 1.379(9) 2_655
CL1 O1B 1.379(9) .
CL1 O1B 1.379(9) 3_665
O2 O1A 1.53(2) 2_655
O2 O1A 1.53(2) 3_665
O2 O1A 1.53(2) .
O3 O1B 1.54(2) 2_655
O3 O1B 1.54(2) 3_665
O3 O1B 1.54(2) .
O1A O1B 0.90(3) .
