Synthesis, crystal structure and magnetism of new salicylamidoxime-based hexanuclear manganese(iii) single-molecule magnets.
Martínez-Lillo, José; Tomsa, Adrian-Raul; Li, Yanling; Chamoreau, Lise-Marie; Cremades, Eduard; Ruiz, Eliseo; Barra, Anne-Laure; Proust, Anna; Verdaguer, Michel; Gouzerh, Pierre; Dalton transactions (Cambridge, England : 2003) 41 (2012) 13668–13681; doi:10.1039/c2dt31443f

data_7020397
_publ_section_title
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 Synthesis, crystal structure and magnetism of new salicylamidoxime-based
 hexanuclear manganese(iii) single-molecule magnets.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13668
_journal_page_last               13681
_journal_paper_doi               10.1039/c2dt31443f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C68 H82 Mn6 N12 O24, C2 H6 O, H2 O'
_chemical_formula_sum            'C70 H90 Mn6 N12 O26'
_chemical_formula_weight         1845.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.19(3)
_cell_angle_beta                 94.24(3)
_cell_angle_gamma                103.155(18)
_cell_formula_units_Z            2
_cell_length_a                   13.2590(16)
_cell_length_b                   13.314(4)
_cell_length_c                   24.578(11)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      3
_cell_volume                     4036(2)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_sigmaI/netI    0.1436
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            63152
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.994
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.851
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       0.0062(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         18345
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.2046
_refine_ls_R_factor_gt           0.1326
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+135.8948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3297
_refine_ls_wR_factor_ref         0.3580
_reflns_number_gt                10207
_reflns_number_total             18345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31443f.txt
_cod_data_source_block           jose
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               7020397