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_7247686
_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 H4 Mn O2, 2(C3 H8 N O2)'
_chemical_formula_sum            'C6 H20 Cl4 Mn N2 O6'
_chemical_formula_weight         412.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/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                 107.916(2)
_cell_angle_gamma                90
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_cell_length_b                   7.0794(4)
_cell_length_c                   11.1440(6)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.65
_cell_measurement_theta_min      3.05
_cell_volume                     1600.49(16)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
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_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)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_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  0.0334
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
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_diffrn_reflns_theta_max         26.650
_diffrn_reflns_theta_min         3.048
_exptl_absorpt_coefficient_mu    1.511
_exptl_absorpt_correction_T_max  0.4778
_exptl_absorpt_correction_T_min  0.3167
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0206
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0244P)^2^+0.8098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
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_reflns_number_total             1665
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00855j2.cif
_cod_data_source_block           C3MnClH2O
_cod_depositor_comments
'Adding full bibliography for 7247685--7247688.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
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_shelx_res_checksum              73432