Determination of ZFS parameters from the EPR spectra of mono-, di- and trinuclear Mn(II) complexes: impact of magnetic coupling.
Escriche-Tur, Luis; Font-Bardia, Mercè; Albela, Belén; Corbella, Montserrat; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2699–2714; doi:10.1039/c6dt04012h

data_7041718
_publ_section_title
;
 Determination of ZFS parameters from the EPR spectra of mono-, di- and
 trinuclear Mn(II) complexes: impact of magnetic coupling.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2699
_journal_page_last               2714
_journal_paper_doi               10.1039/c6dt04012h
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C68 H58 Mn3 N4 O18, 2(C2 H3 N)'
_chemical_formula_sum            'C72 H64 Mn3 N6 O18'
_chemical_formula_weight         1466.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2016-12-14 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                71.58(4)
_cell_angle_beta                 71.09(4)
_cell_angle_gamma                74.74(5)
_cell_formula_units_Z            1
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_cell_length_b                   11.519(7)
_cell_length_c                   14.455(10)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     1647(2)
_computing_cell_refinement       'AUTOMAR (Claudio Klein, 2007)'
_computing_data_collection       'MARXDS (Claudio Klein, 2005)'
_computing_data_reduction        'MARSCALE (Claudio Klein, 2007)'
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measurement_device_type  'MAR345 with image plate detector'
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1089
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_diffrn_reflns_Laue_measured_fraction_full 0.933
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_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16548
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_diffrn_reflns_theta_max         32.411
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_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.645
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_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
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_exptl_crystal_description       prism
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_refine_diff_density_min         -0.775
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         9765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1628
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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^)+(0.0838P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1881
_refine_ls_wR_factor_ref         0.2190
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4895
_reflns_number_total             9765
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04012h2.cif
_cod_data_source_block           Compound_12
_cod_depositor_comments
'Adding full bibliography for 7041716--7041723.cif.'
_cod_database_code               7041718
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_shelx_res_checksum              12988