Electronic and Magnetic Study of Polycationic Mn12 Single-Molecule Magnets with a Ground Spin State S = 11
Juan Modesto Clemente-Juan; Eugenio Coronado; Alicia Forment-Aliaga; Alejandro Gaita-Ariño; Carlos Giménez-Saiz; Francisco M. Romero; Wolfgang Wernsdorfer; R. Biagi; V. Corradini; Inorganic Chemistry 49 (2010) 386–396; doi:10.1021/ic901824d

data_4314548
_publ_contact_author
;
Alicia Forment-Aliaga
Instituto de Ciencia Molecular
Universitat de Valencia
Poligono La Coma s/n
E-46980-Paterna, Valencia
Spain
;
_publ_contact_author_email       alicia.forment@uv.es
_publ_contact_author_fax         '+34 963544419'
_publ_contact_author_phone       '+34 963544419'
_publ_section_title
;
 Electronic and Magnetic Study of Polycationic Mn12 Single-Molecule
 Magnets with a Ground Spin State S = 11
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              386
_journal_page_last               396
_journal_paper_doi               10.1021/ic901824d
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C96 H214 F84 Mn12 N20 O49 P14'
_chemical_formula_weight         5121.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.0730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.7870(4)
_cell_length_b                   18.3190(4)
_cell_length_c                   31.1280(7)
_cell_measurement_reflns_used    1047667
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      0.998
_cell_volume                     10554.6(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
'HKL Denzo & Scalepack(Otwinowski & Minor 1997)'
;
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            112612
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.9626
_exptl_absorpt_correction_T_min  0.7613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5176
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.135
_refine_diff_density_min         -1.378
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1278
_refine_ls_number_reflns         19136
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1304
_refine_ls_R_factor_gt           0.0853
_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^)+(0.1347P)^2^+46.4746P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2284
_refine_ls_wR_factor_ref         0.2723
_reflns_number_gt                12759
_reflns_number_total             19136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901824d_si_001_2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4314548