#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/49/7234969.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_7234969
loop_
_publ_author_name
'Neumann, Tristan'
'Gallo, Gianpiero'
'Jess, Inke'
'Dinnebier, Robert E.'
'Näther, Christian'
_publ_section_title
;
 Thermodynamically stable and metastable coordination polymers synthesized
 from solution and the solid state
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              184
_journal_page_last               194
_journal_paper_doi               10.1039/C9CE01589B
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C26 H28 Fe N6 S2'
_chemical_formula_weight         544.51
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-04 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   27.693(3)
_cell_length_b                   27.693(3)
_cell_length_c                   11.1885(10)
_cell_measurement_reflns_used    7472
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      1.47
_cell_volume                     7430.9(13)
_computing_cell_refinement       'X-Area (STOE, 2008)'
_computing_data_collection       'X-Area (STOE, 2008)'
_computing_data_reduction        'X-Area (STOE, 2008)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and Diamond (Brandenburg, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7472
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         1.471
_exptl_absorpt_coefficient_mu    0.604
_exptl_absorpt_correction_T_max  0.9606
_exptl_absorpt_correction_T_min  0.9192
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape and X-Red 32 (STOE, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_description       block
_exptl_crystal_F_000             2556
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0676
_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)+(0.0757P)²+6.7904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1710
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1855
_reflns_number_total             2951
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01589b2.cif
_cod_data_source_block           icosa_sq
_cod_depositor_comments
;Adding full bibliography for 7234964--7234970.cif.

 Adding full bibliography for 7234964--7234970.cif.
;
_cod_original_cell_volume        7430.7(17)
_cod_database_code               7234969
_shelx_shelxl_version_number     2014/7
_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'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Fe1 Fe 0.5000 0.0000 0.0000 0.0731(3) Uani 1 2 d S . P
S1 S 0.46599(10) -0.11896(9) 0.33645(19) 0.1641(9) Uani 1 1 d . . .
C1 C 0.46748(18) -0.08661(19) 0.2171(4) 0.0802(12) Uani 1 1 d . . .
N1 N 0.46985(16) -0.06165(16) 0.1338(4) 0.0892(11) Uani 1 1 d . . .
N11 N 0.43134(15) 0.01734(16) 0.0380(3) 0.0787(10) Uani 1 1 d . . .
C11 C 0.4387(2) 0.0686(2) 0.0281(4) 0.0871(13) Uani 1 1 d . . .
H11 H 0.4739 0.0976 0.0080 0.105 Uiso 1 1 calc R U .
C12 C 0.3967(2) 0.0807(2) 0.0461(5) 0.0951(15) Uani 1 1 d . . .
H12 H 0.4043 0.1173 0.0388 0.114 Uiso 1 1 calc R U .
C13 C 0.3439(2) 0.0393(3) 0.0746(5) 0.0974(14) Uani 1 1 d . . .
C14 C 0.3360(2) -0.0135(2) 0.0859(4) 0.0957(15) Uani 1 1 d . . .
H14 H 0.3011 -0.0431 0.1062 0.115 Uiso 1 1 calc R U .
C15 C 0.3797(2) -0.0226(2) 0.0673(4) 0.0873(13) Uani 1 1 d . . .
H15 H 0.3732 -0.0588 0.0756 0.105 Uiso 1 1 calc R U .
C16 C 0.2965(3) 0.0509(3) 0.0927(7) 0.151(3) Uani 1 1 d . . .
H16A H 0.3099 0.0899 0.0812 0.226 Uiso 1 1 calc R U .
H16B H 0.2674 0.0297 0.0360 0.226 Uiso 1 1 calc R U .
H16C H 0.2821 0.0404 0.1723 0.226 Uiso 1 1 calc R U .
N21 N 0.44574(15) -0.06630(15) -0.1366(3) 0.0785(9) Uani 1 1 d . . .
C21 C 0.4524(2) -0.0558(2) -0.2538(5) 0.0964(14) Uani 1 1 d . . .
H21 H 0.4795 -0.0203 -0.2781 0.116 Uiso 1 1 calc R U .
C22 C 0.4217(2) -0.0939(2) -0.3406(5) 0.1077(17) Uani 1 1 d . . .
H22 H 0.4287 -0.0839 -0.4207 0.129 Uiso 1 1 calc R U .
C23 C 0.3812(2) -0.1463(2) -0.3101(5) 0.0950(14) Uani 1 1 d . . .
C24 C 0.3741(2) -0.1579(2) -0.1895(6) 0.0977(15) Uani 1 1 d . . .
H24 H 0.3471 -0.1931 -0.1635 0.117 Uiso 1 1 calc R U .
C25 C 0.4062(2) -0.1180(2) -0.1076(5) 0.0906(13) Uani 1 1 d . . .
H25 H 0.4003 -0.1274 -0.0271 0.109 Uiso 1 1 calc R U .
C26 C 0.3472(3) -0.1895(3) -0.4036(6) 0.140(2) Uani 1 1 d . . .
H26A H 0.3209 -0.2236 -0.3650 0.209 Uiso 1 1 calc R U .
H26B H 0.3275 -0.1762 -0.4516 0.209 Uiso 1 1 calc R U .
H26C H 0.3715 -0.1960 -0.4536 0.209 Uiso 1 1 calc R U .
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'
S S 0.1246 0.1234 '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
N1 Fe1 N1 180.0 . 10_655
N1 Fe1 N11 90.23(14) . .
N1 Fe1 N11 89.77(14) 10_655 .
N1 Fe1 N11 89.77(14) . 10_655
N1 Fe1 N11 90.23(14) 10_655 10_655
N11 Fe1 N11 180.0 . 10_655
N1 Fe1 N21 90.62(15) . 10_655
N1 Fe1 N21 89.38(15) 10_655 10_655
N11 Fe1 N21 89.34(13) . 10_655
N11 Fe1 N21 90.66(13) 10_655 10_655
N1 Fe1 N21 89.38(15) . .
N1 Fe1 N21 90.62(15) 10_655 .
N11 Fe1 N21 90.66(13) . .
N11 Fe1 N21 89.34(13) 10_655 .
N21 Fe1 N21 180.00(19) 10_655 .
N1 C1 S1 177.4(5) . .
C1 N1 Fe1 162.0(4) . .
C11 N11 C15 115.5(4) . .
C11 N11 Fe1 121.5(3) . .
C15 N11 Fe1 123.0(3) . .
N11 C11 C12 123.3(5) . .
N11 C11 H11 118.3 . .
C12 C11 H11 118.3 . .
C13 C12 C11 120.6(5) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C14 C13 C12 116.6(5) . .
C14 C13 C16 121.4(5) . .
C12 C13 C16 122.0(6) . .
C15 C14 C13 119.8(5) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
N11 C15 C14 124.3(5) . .
N11 C15 H15 117.9 . .
C14 C15 H15 117.9 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C21 N21 C25 114.9(4) . .
C21 N21 Fe1 121.2(3) . .
C25 N21 Fe1 123.9(3) . .
N21 C21 C22 124.2(5) . .
N21 C21 H21 117.9 . .
C22 C21 H21 117.9 . .
C23 C22 C21 120.5(5) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C22 C23 C24 116.0(5) . .
C22 C23 C26 121.7(6) . .
C24 C23 C26 122.3(5) . .
C25 C24 C23 120.6(5) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
N21 C25 C24 123.9(5) . .
N21 C25 H25 118.1 . .
C24 C25 H25 118.1 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N1 2.104(4) .
Fe1 N1 2.104(4) 10_655
Fe1 N11 2.222(3) .
Fe1 N11 2.222(3) 10_655
Fe1 N21 2.281(4) 10_655
Fe1 N21 2.281(4) .
S1 C1 1.597(5) .
C1 N1 1.142(5) .
N11 C11 1.334(5) .
N11 C15 1.338(6) .
C11 C12 1.374(6) .
C11 H11 0.9300 .
C12 C13 1.371(7) .
C12 H12 0.9300 .
C13 C14 1.371(7) .
C13 C16 1.512(7) .
C14 C15 1.370(6) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
N21 C21 1.336(6) .
N21 C25 1.337(6) .
C21 C22 1.372(7) .
C21 H21 0.9300 .
C22 C23 1.362(7) .
C22 H22 0.9300 .
C23 C24 1.379(7) .
C23 C26 1.511(7) .
C24 C25 1.366(7) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339122
