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_2312858
_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 Co, 2(C2 H8 N)'
_chemical_formula_sum            'C4 H16 Cl4 Co N2'
_chemical_formula_weight         292.92
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                   9.7066(6)
_cell_length_b                   7.6312(5)
_cell_length_c                   16.9019(11)
_cell_measurement_reflns_used    2145
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.450
_cell_measurement_theta_min      2.450
_cell_volume                     1251.97(14)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2022)'
_computing_data_collection       'SAINT V8.38A (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.38A (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 0.981
_diffrn_measured_fraction_theta_max 0.983
_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  0.0245
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10145
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_min         2.420
_exptl_absorpt_coefficient_mu    2.178
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.498(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3035
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0214
_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/[\s^2^(Fo^2^)+(0.0170P)^2^+0.1464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0427
_reflns_Friedel_coverage         0.731
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                2852
_reflns_number_total             3035
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            woz5005sup1.cif
_cod_data_source_block           EACo_LT
_cod_database_code               2312858
_shelxl_version_number           2014-1
_shelx_estimated_absorpt_t_min   0.623
_shelx_estimated_absorpt_t_max   0.695
_shelx_res_checksum              97101
_shelx_hkl_checksum              41224
_cod_database_fobs_code 2312858