Emissive molecular nanomagnets: introducing optical properties in triangular oximato {Mn(III)3} SMMs from the deliberate replacement of simple carboxylate ligands with their fluorescent analogues.
Alexandropoulos, Dimitris I.; Mowson, Andrew M.; Pilkington, Melanie; Bekiari, Vlasoula; Christou, George; Stamatatos, Theocharis C.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 1965–1969; doi:10.1039/c3dt52571f

data_7028858
_publ_section_title
;
 Emissive molecular nanomagnets: introducing optical properties in
 triangular oximato {Mn(III)3} SMMs from the deliberate replacement of
 simple carboxylate ligands with their fluorescent analogues.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1965
_journal_page_last               1969
_journal_paper_doi               10.1039/c3dt52571f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C54 H42 Cl Mn3 N6 O14'
_chemical_formula_sum            'C54 H42 Cl Mn3 N6 O14'
_chemical_formula_weight         1199.20
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 118.303(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   18.555(5)
_cell_length_c                   19.641(5)
_cell_measurement_reflns_used    9504
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.29
_cell_volume                     6489(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
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_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60049
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.195
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker'
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_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         11384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0733P)^2^+20.6044P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1769
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8807
_reflns_number_total             11384
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt52571f.txt
_cod_data_source_block           DIA152
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_shelx_hkl_checksum              5535
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