The odd–even effect in n-carboxyalkylammonium-containing organic–inorganic hybrids of Mn(ii) halides: structural and magnetic characterisation
Bothma, Shalene N.; Sheppard, Charles J.; Turnbull, Mark M.; Landee, Christopher P.; Rademeyer, Melanie; CrystEngComm 25 (2023) 6568–6591; doi:10.1039/D3CE00855J

data_7247685
_publ_section_title
;
 The odd--even effect in n-carboxyalkylammonium-containing
 organic--inorganic hybrids of Mn(ii) halides: structural and magnetic
 characterisation
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              6568
_journal_page_last               6591
_journal_paper_doi               10.1039/D3CE00855J
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'Cl4 Mn, 2(C4 H10 N O2)'
_chemical_formula_sum            'C8 H20 Cl4 Mn N2 O4'
_chemical_formula_weight         405.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-14 deposited with the CCDC.	2023-11-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.097(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.1956(4)
_cell_length_b                   7.1780(2)
_cell_length_c                   7.2126(2)
_cell_measurement_reflns_used    11705
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.9280
_cell_measurement_theta_min      3.1070
_cell_volume                     825.49(4)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al</i>., 2008)'
_computing_publication_material  'Mercury (Macrae <i>et al</i>., 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'Bruker kappa, Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15457
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.999
_diffrn_reflns_theta_min         2.555
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       plate
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0199
_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^)+(0.0201P)^2^+0.3525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2097
_reflns_number_total             2239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00855j2.cif
_cod_data_source_block           C4MnCl
_cod_depositor_comments
'Adding full bibliography for 7247685--7247688.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7247685
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              54061