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#$Date: 2025-05-29 05:16:57 +0300 (Thu, 29 May 2025) $
#$Revision: 299862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/28/2312856.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2312856
loop_
_publ_author_name
'Jakhi, Shatakshi S.'
'Dhanetwal, Meenal'
'Reddy, V. Raghavendra'
'Hathwar, Venkatesha R.'
_publ_section_title
;
 Effect of the transition metal on the structure and order-disorder phase
 transition in layered hybrid metal halides
 (CH₃CH₂NH₃)₂[MCl₄]
 (M = Mn and Co).
;
_journal_issue                   3
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_paper_doi               10.1107/S2052520625002719
_journal_volume                  81
_journal_year                    2025
_chemical_formula_moiety         'Cl4 Mn, 2(C2 H8 N)'
_chemical_formula_sum            'C4 H16 Cl4 Mn N2'
_chemical_formula_weight         288.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3088(3)
_cell_length_b                   7.1675(3)
_cell_length_c                   22.1136(10)
_cell_measurement_reflns_used    2418
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      3.341
_cell_volume                     1158.44(9)
_computing_cell_refinement       'SAINT (Bruker, 2022)'
_computing_data_collection       'SAINT (Bruker, 2022)'
_computing_data_reduction        'SAINT (Bruker, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15025
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.284
_diffrn_reflns_theta_min         3.341
_exptl_absorpt_coefficient_mu    2.012
_exptl_absorpt_correction_T_max  0.677
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.210
_exptl_transmission_factor_max   0.677
_exptl_transmission_factor_min   0.613
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1423
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0285
_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)+(0.0223P)²+2.3097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0757
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1344
_reflns_number_total             1423
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            woz5005sup1.cif
_cod_data_source_block           EAMn_LT
_cod_database_code               2312856
_shelxl_version_number           2014-1
_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_min   0.613
_shelx_estimated_absorpt_t_max   0.677
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_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
C1 C -0.0557(3) 0.4704(3) 0.33553(11) 0.0249(5) Uani 1 1 d D . . . .
C2 C 0.0525(3) 0.5608(3) 0.28616(10) 0.0351(7) Uani 1 1 d D . . . .
Cl1 Cl 0.45891(8) 0.48681(8) 0.38841(2) 0.01737(14) Uani 1 1 d . . . . .
Cl2 Cl 0.73185(7) 0.76770(7) 0.48886(2) 0.01487(14) Uani 1 1 d . . . . .
Mn1 Mn 0.5000 0.5000 0.5000 0.00984(13) Uani 1 2 d S . P . .
N1 N 0.0167(2) 0.5194(2) 0.39633(8) 0.0184(4) Uani 1 1 d D . . . .
H1C H 0.1538(4) 0.490(2) 0.4026(9) 0.065(13) Uiso 1 1 d D . . . .
H1D H -0.0522(9) 0.4534(10) 0.4311(2) 0.057(12) Uiso 1 1 d D . . . .
H1E H 0.004(4) 0.6606(4) 0.4048(7) 0.059(12) Uiso 1 1 d D . . . .
H1A H -0.042(4) 0.3194(4) 0.3308(11) 0.059(12) Uiso 1 1 d D . . . .
H1B H -0.1974(4) 0.5187(13) 0.3348(19) 0.064(13) Uiso 1 1 d D . . . .
H2A H -0.0082(10) 0.534(2) 0.24360(16) 0.036(9) Uiso 1 1 d D . . . .
H2B H 0.038(4) 0.7070(4) 0.2911(11) 0.064(13) Uiso 1 1 d D . . . .
H2C H 0.1896(4) 0.5140(13) 0.2895(15) 0.079(15) Uiso 1 1 d 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'
Cl Cl 0.1484 0.1585 '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'
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
N1 C1 C2 111.66(17) . . ?
N1 C1 H1A 106.8(15) . . ?
C2 C1 H1A 108.1(12) . . ?
N1 C1 H1B 106(2) . . ?
C2 C1 H1B 110.7(17) . . ?
H1A C1 H1B 113.6(15) . . ?
C1 C2 H2A 110.3(5) . . ?
C1 C2 H2B 107.6(12) . . ?
H2A C2 H2B 103.5(18) . . ?
C1 C2 H2C 108.2(14) . . ?
H2A C2 H2C 113.6(19) . . ?
H2B C2 H2C 113.4(16) . . ?
Mn1 Cl2 Mn1 166.31(2) . 4_566 ?
Cl1 Mn1 Cl1 180.0 5_666 . ?
Cl1 Mn1 Cl2 90.741(17) 5_666 5_666 ?
Cl1 Mn1 Cl2 89.260(17) . 5_666 ?
Cl1 Mn1 Cl2 89.260(17) 5_666 . ?
Cl1 Mn1 Cl2 90.740(17) . . ?
Cl2 Mn1 Cl2 180.0 5_666 . ?
Cl1 Mn1 Cl2 91.574(17) 5_666 8_755 ?
Cl1 Mn1 Cl2 88.426(17) . 8_755 ?
Cl2 Mn1 Cl2 91.613(4) 5_666 8_755 ?
Cl2 Mn1 Cl2 88.387(4) . 8_755 ?
Cl1 Mn1 Cl2 88.426(17) 5_666 4_466 ?
Cl1 Mn1 Cl2 91.574(17) . 4_466 ?
Cl2 Mn1 Cl2 88.387(4) 5_666 4_466 ?
Cl2 Mn1 Cl2 91.613(4) . 4_466 ?
Cl2 Mn1 Cl2 180.00(2) 8_755 4_466 ?
C1 N1 H1C 114.7(12) . . ?
C1 N1 H1D 113.0(4) . . ?
H1C N1 H1D 106.2(10) . . ?
C1 N1 H1E 111.4(12) . . ?
H1C N1 H1E 105.1(18) . . ?
H1D N1 H1E 105.8(10) . . ?
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
C1 N1 1.487(3) . ?
C1 C2 1.496(3) . ?
C1 H1A 1.09200(13) . ?
C1 H1B 1.09200(12) . ?
C2 H2A 1.05900(11) . ?
C2 H2B 1.05900(15) . ?
C2 H2C 1.05900(16) . ?
Cl1 Mn1 2.4877(5) . ?
Cl2 Mn1 2.5717(5) . ?
Cl2 Mn1 2.5834(5) 4_566 ?
Mn1 Cl1 2.4877(5) 5_666 ?
Mn1 Cl2 2.5717(5) 5_666 ?
Mn1 Cl2 2.5834(5) 8_755 ?
Mn1 Cl2 2.5834(5) 4_466 ?
N1 H1C 1.03300(14) . ?
N1 H1D 1.03300(11) . ?
N1 H1E 1.03300(16) . ?

_cod_database_fobs_code 2312856
