#------------------------------------------------------------------------------
#$Date: 2025-08-18 18:33:07 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301779 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/61/1546163.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_1546163
loop_
_publ_author_name
'Kachi-Terajima, Chihiro'
'Ishii, Rikako'
'Tojo, Yoshiaki'
'Fukuda, Masato'
'Kitagawa, Yasutaka'
'Asaoka, Mizuki'
'Miyasaka, Hitoshi'
_publ_section_title
;
 Ferromagnetic Exchange Coupling in a Family of MnIII Salen-Type
 Schiff-Base Out-of-Plane Dimers
;
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_paper_doi               10.1021/acs.jpcc.7b03336
_journal_year                    2017
_chemical_formula_moiety         'C20 H20 Br2 Mn N2 O6 Re'
_chemical_formula_sum            'C20 H20 Br2 Mn N2 O6 Re'
_chemical_formula_weight         785.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.56(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.849(4)
_cell_length_b                   18.445(7)
_cell_length_c                   8.901(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153
_cell_measurement_theta_max      16.61
_cell_measurement_theta_min      15.28
_cell_volume                     2235.2(13)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        WinAFC
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      153
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6141
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.000
_diffrn_standards_interval_count 1
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.604
_exptl_absorpt_correction_T_max  0.237
_exptl_absorpt_correction_T_min  0.166
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1488.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.870
_refine_diff_density_min         -1.670
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5132
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0531P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                3893
_reflns_number_total             5127
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            jp7b03336_si_007.cif
_cod_data_source_block           Mn5-BrsaltmenReO4dimer
_cod_original_cell_volume        2235.2(12)
_cod_database_code               1546163
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,+Z
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
Re(1) Re 0.784878(17) 0.376348(13) 0.28573(3) 0.01743(9) Uani 1.0 4 d .
Br(1) Br 0.55619(5) 0.78805(3) -0.01710(7) 0.02602(16) Uani 1.0 4 d .
Br(2) Br 0.63324(5) 0.09802(4) 0.78118(8) 0.02864(16) Uani 1.0 4 d .
Mn(1) Mn 0.61992(6) 0.47296(4) 0.48948(10) 0.01395(18) Uani 1.0 4 d .
O(1) O 0.5217(3) 0.5162(2) 0.3415(5) 0.0162(9) Uani 1.0 4 d .
O(2) O 0.5639(4) 0.3814(2) 0.4475(5) 0.0171(9) Uani 1.0 4 d .
O(3) O 0.7176(4) 0.4513(3) 0.3307(5) 0.0236(10) Uani 1.0 4 d .
O(4) O 0.7260(4) 0.3383(4) 0.1176(6) 0.0397(14) Uani 1.0 4 d .
O(5) O 0.7973(4) 0.3125(3) 0.4295(6) 0.0317(12) Uani 1.0 4 d .
O(6) O 0.8993(4) 0.4043(3) 0.2626(6) 0.0252(10) Uani 1.0 4 d .
N(1) N 0.6778(4) 0.5693(3) 0.5556(6) 0.0142(10) Uani 1.0 4 d .
N(2) N 0.7106(4) 0.4407(3) 0.6754(6) 0.0134(10) Uani 1.0 4 d .
C(1) C 0.5383(4) 0.5743(4) 0.2614(7) 0.0149(11) Uani 1.0 4 d .
C(2) C 0.4861(5) 0.5819(3) 0.1105(7) 0.0165(12) Uani 1.0 4 d .
C(3) C 0.4942(5) 0.6452(4) 0.0282(7) 0.0190(13) Uani 1.0 4 d .
C(4) C 0.5527(5) 0.7014(3) 0.0963(7) 0.0173(12) Uani 1.0 4 d .
C(5) C 0.6055(5) 0.6961(4) 0.2421(7) 0.0183(12) Uani 1.0 4 d .
C(6) C 0.6015(4) 0.6310(3) 0.3245(7) 0.0139(11) Uani 1.0 4 d .
C(7) C 0.6626(5) 0.6267(4) 0.4739(7) 0.0174(12) Uani 1.0 4 d .
C(8) C 0.7380(4) 0.5716(3) 0.7154(6) 0.0123(11) Uani 1.0 4 d .
C(9) C 0.8135(5) 0.6323(4) 0.7359(8) 0.0217(13) Uani 1.0 4 d .
C(10) C 0.6652(5) 0.5849(4) 0.8229(7) 0.0181(12) Uani 1.0 4 d .
C(11) C 0.7875(4) 0.4960(3) 0.7414(7) 0.0148(11) Uani 1.0 4 d .
C(12) C 0.8704(5) 0.4870(4) 0.6480(8) 0.0225(13) Uani 1.0 4 d .
C(13) C 0.8296(5) 0.4799(4) 0.9075(7) 0.0257(15) Uani 1.0 4 d .
C(14) C 0.7073(5) 0.3759(3) 0.7346(7) 0.0176(12) Uani 1.0 4 d .
C(15) C 0.6463(4) 0.3166(3) 0.6693(7) 0.0124(11) Uani 1.0 4 d .
C(16) C 0.6587(5) 0.2503(4) 0.7483(7) 0.0172(12) Uani 1.0 4 d .
C(17) C 0.6106(5) 0.1897(3) 0.6859(7) 0.0171(12) Uani 1.0 4 d .
C(18) C 0.5461(5) 0.1923(3) 0.5445(7) 0.0171(12) Uani 1.0 4 d .
C(19) C 0.5315(5) 0.2584(3) 0.4685(7) 0.0177(12) Uani 1.0 4 d .
C(20) C 0.5817(5) 0.3211(3) 0.5282(7) 0.0143(11) Uani 1.0 4 d .
H(2) H 0.4451 0.5436 0.0646 0.0198 Uiso 1.0 4 calc R
H(3) H 0.4597 0.6497 -0.0739 0.0228 Uiso 1.0 4 calc R
H(5) H 0.6442 0.7357 0.2872 0.0219 Uiso 1.0 4 calc R
H(7) H 0.6942 0.6699 0.5150 0.0209 Uiso 1.0 4 calc R
H(9A) H 0.7838 0.6767 0.7676 0.0260 Uiso 1.0 4 calc R
H(9B) H 0.8356 0.6410 0.6389 0.0260 Uiso 1.0 4 calc R
H(9C) H 0.8698 0.6185 0.8142 0.0260 Uiso 1.0 4 calc R
H(10A) H 0.6421 0.5383 0.8557 0.0218 Uiso 1.0 4 calc R
H(10B) H 0.6091 0.6128 0.7693 0.0218 Uiso 1.0 4 calc R
H(10C) H 0.6978 0.6121 0.9126 0.0218 Uiso 1.0 4 calc R
H(12A) H 0.8571 0.5182 0.5574 0.0270 Uiso 1.0 4 calc R
H(12B) H 0.8733 0.4363 0.6160 0.0270 Uiso 1.0 4 calc R
H(12C) H 0.9333 0.5007 0.7112 0.0270 Uiso 1.0 4 calc R
H(13A) H 0.8879 0.4492 0.9136 0.0308 Uiso 1.0 4 calc R
H(13B) H 0.7803 0.4547 0.9543 0.0308 Uiso 1.0 4 calc R
H(13C) H 0.8479 0.5254 0.9620 0.0308 Uiso 1.0 4 calc R
H(14) H 0.7492 0.3672 0.8300 0.0211 Uiso 1.0 4 calc R
H(16) H 0.7007 0.2477 0.8453 0.0206 Uiso 1.0 4 calc R
H(18) H 0.5132 0.1499 0.5016 0.0205 Uiso 1.0 4 calc R
H(19) H 0.4865 0.2611 0.3742 0.0213 Uiso 1.0 4 calc R
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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Re Re -1.0185 7.2310
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(1992, 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_publ_flag
O(3) Re(1) O(4) 109.5(3) yes
O(3) Re(1) O(5) 110.7(3) yes
O(3) Re(1) O(6) 109.4(3) yes
O(4) Re(1) O(5) 109.5(3) yes
O(4) Re(1) O(6) 108.7(3) yes
O(5) Re(1) O(6) 109.0(3) yes
O(1) Mn(1) O(2) 91.33(17) yes
O(1) Mn(1) O(3) 94.53(18) yes
O(1) Mn(1) N(1) 91.62(18) yes
O(1) Mn(1) N(2) 167.7(2) yes
O(2) Mn(1) O(3) 89.33(19) yes
O(2) Mn(1) N(1) 174.3(2) yes
O(2) Mn(1) N(2) 94.11(19) yes
O(3) Mn(1) N(1) 95.3(2) yes
O(3) Mn(1) N(2) 96.53(19) yes
N(1) Mn(1) N(2) 82.08(19) yes
Mn(1) O(1) C(1) 122.8(4) yes
Mn(1) O(2) C(20) 128.5(4) yes
Re(1) O(3) Mn(1) 135.7(3) yes
Mn(1) N(1) C(7) 123.7(4) yes
Mn(1) N(1) C(8) 115.1(4) yes
C(7) N(1) C(8) 121.1(5) yes
Mn(1) N(2) C(11) 114.6(4) yes
Mn(1) N(2) C(14) 123.2(4) yes
C(11) N(2) C(14) 122.2(5) yes
O(1) C(1) C(2) 118.8(5) yes
O(1) C(1) C(6) 122.6(5) yes
C(2) C(1) C(6) 118.5(6) yes
C(1) C(2) C(3) 120.5(6) yes
C(2) C(3) C(4) 119.7(6) yes
Br(1) C(4) C(3) 117.9(5) yes
Br(1) C(4) C(5) 120.2(5) yes
C(3) C(4) C(5) 121.8(6) yes
C(4) C(5) C(6) 119.2(6) yes
C(1) C(6) C(5) 120.2(5) yes
C(1) C(6) C(7) 122.8(6) yes
C(5) C(6) C(7) 117.0(5) yes
N(1) C(7) C(6) 125.3(6) yes
N(1) C(8) C(9) 112.4(5) yes
N(1) C(8) C(10) 106.2(5) yes
N(1) C(8) C(11) 105.5(5) yes
C(9) C(8) C(10) 108.9(5) yes
C(9) C(8) C(11) 111.7(5) yes
C(10) C(8) C(11) 111.9(5) yes
N(2) C(11) C(8) 106.7(5) yes
N(2) C(11) C(12) 104.9(5) yes
N(2) C(11) C(13) 111.4(5) yes
C(8) C(11) C(12) 111.6(5) yes
C(8) C(11) C(13) 113.7(5) yes
C(12) C(11) C(13) 108.2(5) yes
N(2) C(14) C(15) 126.3(5) yes
C(14) C(15) C(16) 116.8(5) yes
C(14) C(15) C(20) 123.2(5) yes
C(16) C(15) C(20) 119.9(5) yes
C(15) C(16) C(17) 120.2(5) yes
Br(2) C(17) C(16) 121.4(5) yes
Br(2) C(17) C(18) 117.3(5) yes
C(16) C(17) C(18) 121.2(6) yes
C(17) C(18) C(19) 118.6(6) yes
C(18) C(19) C(20) 121.3(5) yes
O(2) C(20) C(15) 124.0(5) yes
O(2) C(20) C(19) 117.2(5) yes
C(15) C(20) C(19) 118.7(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Re(1) O(3) 1.753(5) yes
Re(1) O(4) 1.717(5) yes
Re(1) O(5) 1.724(5) yes
Re(1) O(6) 1.714(5) yes
Br(1) C(4) 1.895(6) yes
Br(2) C(17) 1.891(6) yes
Mn(1) O(1) 1.888(4) yes
Mn(1) O(2) 1.868(4) yes
Mn(1) O(3) 2.166(5) yes
Mn(1) N(1) 1.994(5) yes
Mn(1) N(2) 1.977(5) yes
O(1) C(1) 1.330(8) yes
O(2) C(20) 1.322(7) yes
N(1) C(7) 1.279(8) yes
N(1) C(8) 1.512(7) yes
N(2) C(11) 1.514(8) yes
N(2) C(14) 1.311(8) yes
C(1) C(2) 1.411(8) yes
C(1) C(6) 1.413(8) yes
C(2) C(3) 1.393(9) yes
C(3) C(4) 1.386(9) yes
C(4) C(5) 1.372(8) yes
C(5) C(6) 1.413(9) yes
C(6) C(7) 1.442(8) yes
C(8) C(9) 1.521(9) yes
C(8) C(10) 1.532(9) yes
C(8) C(11) 1.552(8) yes
C(11) C(12) 1.546(10) yes
C(11) C(13) 1.516(8) yes
C(14) C(15) 1.437(8) yes
C(15) C(16) 1.405(8) yes
C(15) C(20) 1.405(8) yes
C(16) C(17) 1.367(8) yes
C(17) C(18) 1.404(8) yes
C(18) C(19) 1.391(9) yes
C(19) C(20) 1.403(8) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Br(1) O(4) 3.427(6) no 2_655
Br(1) O(6) 3.201(5) no 2_655
Br(2) C(13) 3.488(7) no 2_647
Mn(1) Mn(1) 3.5058(15) no 3_666
Mn(1) O(1) 2.689(5) no 3_666
Mn(1) C(1) 3.502(7) no 3_666
O(1) Mn(1) 2.689(5) no 3_666
O(1) O(1) 3.050(6) no 3_666
O(1) O(2) 3.053(6) no 3_666
O(1) N(1) 3.448(7) no 3_666
O(1) N(2) 3.291(7) no 3_666
O(1) C(10) 3.307(7) no 3_666
O(2) O(1) 3.053(6) no 3_666
O(2) N(1) 3.464(7) no 3_666
O(2) C(1) 3.277(8) no 3_666
O(2) C(6) 3.336(8) no 3_666
O(2) C(7) 3.341(8) no 3_666
O(4) Br(1) 3.427(6) no 2_645
O(4) C(2) 3.568(8) no 3_665
O(4) C(3) 3.103(8) no 3_665
O(4) C(14) 3.441(9) no 1_554
O(5) C(7) 3.552(8) no 2_646
O(5) C(18) 3.411(8) no 4_555
O(5) C(19) 3.454(8) no 4_555
O(6) Br(1) 3.201(5) no 2_645
O(6) C(13) 3.427(8) no 1_554
O(6) C(18) 3.426(7) no 4_555
N(1) O(1) 3.448(7) no 3_666
N(1) O(2) 3.464(7) no 3_666
N(2) O(1) 3.291(7) no 3_666
C(1) Mn(1) 3.502(7) no 3_666
C(1) O(2) 3.277(8) no 3_666
C(1) C(14) 3.530(9) no 3_666
C(1) C(15) 3.398(9) no 3_666
C(1) C(20) 3.337(9) no 3_666
C(2) O(4) 3.568(8) no 3_665
C(2) C(14) 3.321(10) no 3_666
C(2) C(15) 3.468(9) no 3_666
C(3) O(4) 3.103(8) no 3_665
C(3) C(10) 3.431(10) no 1_554
C(4) C(16) 3.574(10) no 3_666
C(5) C(16) 3.401(9) no 2_656
C(5) C(19) 3.567(10) no 3_666
C(5) C(20) 3.597(10) no 3_666
C(6) O(2) 3.336(8) no 3_666
C(6) C(15) 3.576(9) no 3_666
C(6) C(19) 3.492(9) no 3_666
C(6) C(20) 3.187(9) no 3_666
C(7) O(2) 3.341(8) no 3_666
C(7) O(5) 3.552(8) no 2_656
C(7) C(19) 3.534(9) no 3_666
C(7) C(20) 3.515(9) no 3_666
C(10) O(1) 3.307(7) no 3_666
C(10) C(3) 3.431(10) no 1_556
C(13) Br(2) 3.488(7) no 2_657
C(13) O(6) 3.427(8) no 1_556
C(14) O(4) 3.441(9) no 1_556
C(14) C(1) 3.530(9) no 3_666
C(14) C(2) 3.321(10) no 3_666
C(15) C(1) 3.398(9) no 3_666
C(15) C(2) 3.468(9) no 3_666
C(15) C(6) 3.576(9) no 3_666
C(16) C(4) 3.574(10) no 3_666
C(16) C(5) 3.401(9) no 2_646
C(18) O(5) 3.411(8) no 4_455
C(18) O(6) 3.426(7) no 4_455
C(19) O(5) 3.454(8) no 4_455
C(19) C(5) 3.567(10) no 3_666
C(19) C(6) 3.492(9) no 3_666
C(19) C(7) 3.534(9) no 3_666
C(20) C(1) 3.337(9) no 3_666
C(20) C(5) 3.597(10) no 3_666
C(20) C(6) 3.187(9) no 3_666
C(20) C(7) 3.515(9) no 3_666
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139050147
