#------------------------------------------------------------------------------
#$Date: 2025-08-06 00:13:17 +0300 (Wed, 06 Aug 2025) $
#$Revision: 301529 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/49/1574938.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_1574938
loop_
_publ_author_name
'Song, Yanqing'
'Tsuji, Yuta'
'Sugimoto, Kunihisa'
'Kikuchi, Takashi'
'Shi, Yuxin'
'Murakami, Yusuke'
'Hiramatsu, Kotaro'
'Le Ouay, Benjamin'
'Ohba, Masaaki'
'Ohtani, Ryo'
_publ_section_title
;
 A ferroelectric proton conductor with colossal polarization induced by
 in-plane symmetry breaking in a two-dimensional coordination polymer.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              13413
_journal_page_last               13421
_journal_paper_doi               10.1039/d4sc08700c
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C38 H28 Mn2 N10 O4 Re'
_chemical_formula_sum            'C38 H28 Mn2 N10 O4 Re'
_chemical_formula_weight         984.78
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-11-28
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-16 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4061(3)
_cell_length_b                   14.4061(3)
_cell_length_c                   18.3403(8)
_cell_measurement_reflns_used    8233
_cell_measurement_temperature    300
_cell_measurement_theta_max      29.4520
_cell_measurement_theta_min      2.5760
_cell_volume                     3806.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      300.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  61.00   0.50    2.00    --    5.00  45.00  30.00   52
  2  ω      3.00  29.00   0.50    2.00    --    5.00  45.00  30.00   52
  3  ω    -99.00   8.00   0.50    2.00    --  -10.20  45.00  60.00  214
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17423
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.027
_diffrn_reflns_theta_min         2.633
_exptl_absorpt_coefficient_mu    3.880
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_description       block
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.570
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.359
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2753
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.388
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0123P)²+22.1364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1135
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2272
_reflns_number_total             2753
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc08700c2.cif
_cod_data_source_block           mnremecn_300_c_2
_cod_depositor_comments
'Adding full bibliography for 1574937--1574947.cif.'
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               1574938
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.511
_shelx_estimated_absorpt_t_min   0.389
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Re1 \\sim N4 \\sim C10 \\sim C11: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
C2 \\sim C3 \\sim C4: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
3. Rigid body (RIGU) restrains
 C2, C3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C4(H4), C3(H3), C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.250000 0.250000 0.66723(3) 0.03756(14) Uani 1 4 d S TU P . .
Mn1 Mn 0.44788(5) 0.55212(5) 0.750000 0.0336(3) Uani 1 2 d S T P . .
O1 O 0.4146(3) 0.6425(3) 0.6809(2) 0.0488(11) Uani 1 1 d . . . . .
C9 C 0.3168(4) 0.3768(4) 0.6840(4) 0.0535(18) Uani 1 1 d . . . . .
C1 C 0.4454(5) 0.6543(4) 0.6137(4) 0.0456(15) Uani 1 1 d . . . . .
N1 N 0.5501(4) 0.5067(4) 0.6885(3) 0.0612(18) Uani 1 1 d . . . . .
N2 N 0.3527(5) 0.4452(5) 0.6966(5) 0.082(2) Uani 1 1 d . . . . .
C2 C 0.4044(5) 0.7206(4) 0.5694(4) 0.0501(16) Uani 1 1 d . U . . .
H2 H 0.355373 0.755999 0.587104 0.060 Uiso 1 1 calc R U . . .
C6 C 0.5192(6) 0.6033(6) 0.5831(4) 0.067(2) Uani 1 1 d . . . . .
C7 C 0.5691(6) 0.5330(7) 0.6230(5) 0.086(3) Uani 1 1 d . . . . .
H7 H 0.618802 0.504465 0.599687 0.103 Uiso 1 1 calc R U . . .
C4 C 0.5063(7) 0.6862(7) 0.4699(5) 0.082(3) Uani 1 1 d . U . . .
H4 H 0.525536 0.697626 0.422280 0.098 Uiso 1 1 calc R U . . .
C3 C 0.4356(5) 0.7345(3) 0.4998(4) 0.0538(17) Uani 1 1 d . U . . .
H3 H 0.406446 0.779518 0.471629 0.065 Uiso 1 1 calc R U . . .
C5 C 0.5485(7) 0.6207(8) 0.5114(5) 0.094(4) Uani 1 1 d . . . . .
H5 H 0.597535 0.586711 0.492036 0.113 Uiso 1 1 calc R U . . .
N3 N 0.250000 0.250000 0.5786(7) 0.066(3) Uani 1 4 d S T P . .
C10 C 0.250000 0.250000 0.8523(10) 0.096(4) Uani 1 4 d S TU P . .
N4 N 0.250000 0.250000 0.7969(9) 0.093(3) Uani 1 4 d S TU P . .
C11 C 0.250000 0.250000 0.9283(14) 0.143(7) Uani 1 4 d S TU P . .
C8 C 0.6106(7) 0.4383(7) 0.7251(6) 0.103(4) Uani 1 1 d . . . . .
H8A H 0.636462 0.396181 0.689127 0.124 Uiso 1 1 calc R U . . .
H8B H 0.661510 0.470135 0.748898 0.124 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'
Mn Mn 0.3368 0.7283 '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'
Re Re -1.0185 7.2310 '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
_geom_angle_publ_flag
C9 Re1 C9 88.76(7) 2 4 ?
C9 Re1 C9 88.76(7) 3 . ?
C9 Re1 C9 88.76(7) 4 . ?
C9 Re1 C9 88.76(7) 2 3 ?
C9 Re1 C9 163.1(5) 4 3 ?
C9 Re1 C9 163.1(5) 2 . ?
C9 Re1 N4 81.5(2) . . ?
C9 Re1 N4 81.5(2) 3 . ?
C9 Re1 N4 81.5(2) 2 . ?
C9 Re1 N4 81.5(2) 4 . ?
N3 Re1 C9 98.5(2) . 2 ?
N3 Re1 C9 98.5(2) . . ?
N3 Re1 C9 98.5(2) . 3 ?
N3 Re1 C9 98.5(2) . 4 ?
N3 Re1 N4 180.0 . . ?
O1 Mn1 O1 95.8(3) 8_666 . ?
O1 Mn1 N1 172.0(2) 8_666 . ?
O1 Mn1 N1 92.0(2) 8_666 8_666 ?
O1 Mn1 N1 92.0(2) . . ?
O1 Mn1 N1 172.0(2) . 8_666 ?
O1 Mn1 N2 92.6(3) . 8_666 ?
O1 Mn1 N2 91.4(3) . . ?
O1 Mn1 N2 92.6(3) 8_666 . ?
O1 Mn1 N2 91.4(3) 8_666 8_666 ?
N1 Mn1 N1 80.3(3) . 8_666 ?
N1 Mn1 N2 88.8(3) 8_666 8_666 ?
N1 Mn1 N2 86.6(3) 8_666 . ?
N1 Mn1 N2 88.8(3) . . ?
N1 Mn1 N2 86.6(3) . 8_666 ?
N2 Mn1 N2 174.0(4) 8_666 . ?
C1 O1 Mn1 129.3(4) . . ?
N2 C9 Re1 176.7(9) . . ?
O1 C1 C2 119.5(6) . . ?
O1 C1 C6 123.9(6) . . ?
C2 C1 C6 116.5(7) . . ?
C7 N1 Mn1 126.6(5) . . ?
C7 N1 C8 119.7(6) . . ?
C8 N1 Mn1 113.7(5) . . ?
C9 N2 Mn1 161.0(7) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(7) . . ?
C3 C2 H2 119.7 . . ?
C1 C6 C7 122.7(7) . . ?
C5 C6 C1 120.5(7) . . ?
C5 C6 C7 116.8(7) . . ?
N1 C7 C6 125.0(7) . . ?
N1 C7 H7 117.5 . . ?
C6 C7 H7 117.5 . . ?
C3 C4 H4 121.1 . . ?
C3 C4 C5 117.9(8) . . ?
C5 C4 H4 121.1 . . ?
C2 C3 H3 118.2 . . ?
C4 C3 C2 123.6(7) . . ?
C4 C3 H3 118.2 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.0(8) . . ?
C4 C5 H5 119.5 . . ?
N4 C10 C11 180.000(12) . . ?
C10 N4 Re1 180.0 . . ?
N1 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
C8 C8 N1 110.4(6) 8_666 . ?
C8 C8 H8A 109.6 8_666 . ?
C8 C8 H8B 109.6 8_666 . ?
H8A C8 H8B 108.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C9 2.088(7) 2 ?
Re1 C9 2.088(7) . ?
Re1 C9 2.088(7) 4 ?
Re1 C9 2.088(6) 3 ?
Re1 N3 1.626(13) . ?
Re1 N4 2.378(16) . ?
Mn1 O1 1.879(4) 8_666 ?
Mn1 O1 1.879(4) . ?
Mn1 N1 1.968(6) . ?
Mn1 N1 1.968(6) 8_666 ?
Mn1 N2 2.283(6) 8_666 ?
Mn1 N2 2.283(6) . ?
O1 C1 1.320(8) . ?
C9 N2 1.136(8) . ?
C1 C2 1.387(9) . ?
C1 C6 1.409(10) . ?
N1 C7 1.288(9) . ?
N1 C8 1.477(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.367(10) . ?
C6 C7 1.441(10) . ?
C6 C5 1.404(11) . ?
C7 H7 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.350(11) . ?
C4 C5 1.357(11) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C10 N4 1.02(2) . ?
C10 C11 1.39(3) . ?
C8 C8 1.351(17) 8_666 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C1 C2 173.7(5) . . . . ?
Mn1 O1 C1 C6 -6.6(10) . . . . ?
Mn1 N1 C7 C6 1.5(16) . . . . ?
Mn1 N1 C8 C8 29.7(16) . . . 8_666 ?
O1 Mn1 O1 C1 -173.3(6) 8_666 . . . ?
O1 C1 C2 C3 179.6(6) . . . . ?
O1 C1 C6 C7 -0.6(13) . . . . ?
O1 C1 C6 C5 -179.3(9) . . . . ?
C1 C2 C3 C4 0.0(11) . . . . ?
C1 C6 C7 N1 3.0(17) . . . . ?
C1 C6 C5 C4 -0.5(17) . . . . ?
N1 Mn1 O1 C1 8.3(6) . . . . ?
N2 Mn1 O1 C1 95.0(6) 8_666 . . . ?
N2 Mn1 O1 C1 -80.5(6) . . . . ?
C2 C1 C6 C7 179.2(9) . . . . ?
C2 C1 C6 C5 0.4(13) . . . . ?
C6 C1 C2 C3 -0.2(10) . . . . ?
C7 N1 C8 C8 -152.4(13) . . . 8_666 ?
C7 C6 C5 C4 -179.3(11) . . . . ?
C3 C4 C5 C6 0.3(17) . . . . ?
C5 C6 C7 N1 -178.2(11) . . . . ?
C5 C4 C3 C2 0.0(15) . . . . ?
C8 N1 C7 C6 -176.0(10) . . . . ?
