Effect of the transition metal on the structure and order-disorder phase transition in layered hybrid metal halides (CH<sub>3</sub>CH<sub>2</sub>NH<sub>3</sub>)<sub>2</sub>[MCl<sub>4</sub>] (M = Mn and Co).
Jakhi, Shatakshi S.; Dhanetwal, Meenal; Reddy, V. Raghavendra; Hathwar, Venkatesha R.; Acta crystallographica Section B, Structural science, crystal engineering and materials 81 (2025) –; doi:10.1107/S2052520625002719

data_2312855
_publ_section_title
;
 Effect of the transition metal on the structure and order-disorder phase
 transition in layered hybrid metal halides
 (CH<sub>3</sub>CH<sub>2</sub>NH<sub>3</sub>)<sub>2</sub>[MCl<sub>4</sub>]
 (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      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_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            2
_cell_length_a                   5.1748(5)
_cell_length_b                   5.1748(5)
_cell_length_c                   22.112(3)
_cell_measurement_reflns_used    1456
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      3.686
_cell_volume                     592.13(11)
_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      296.15
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            3486
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_min         3.686
_exptl_absorpt_coefficient_mu    1.966
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_description       block
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0365
_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/[\s^2^(Fo^2^)+(0.0314P)^2^+2.2579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                259
_reflns_number_total             259
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            woz5005sup1.cif
_cod_data_source_block           EAMn_HT
_cod_original_cell_volume        592.12(14)
_cod_database_code               2312855
_shelxl_version_number           2014-1
_shelx_estimated_absorpt_t_max   0.683
_shelx_estimated_absorpt_t_min   0.619
_olex2_refinement_description
;
1. Others
 Fixed Sof: C1(0.125) C2(0.125) H1(0.125) H1A(0.125)
;
_shelx_res_checksum              70574
_shelx_hkl_checksum              53457
_olex2_submission_special_instructions 'No special instructions were received'
_cod_database_fobs_code 2312855