Supramolecular aggregates of single-molecule magnets: exchange-biased quantum tunneling of magnetization in a rectangular [Mn3]4tetramer
Nguyen, Tu N.; Wernsdorfer, Wolfgang; Shiddiq, Muhandis; Abboud, Khalil A.; Hill, Stephen; Christou, George; Chem. Sci. 7 (2016) 1156–; doi:10.1039/C5SC02599K

data_1540538
_publ_section_title
;
 Supramolecular aggregates of single-molecule magnets: exchange-biased
 quantum tunneling of magnetization in a rectangular [Mn3]4tetramer
;
_journal_issue                   2
_journal_name_full               'Chem. Sci.'
_journal_page_first              1156
_journal_paper_doi               10.1039/C5SC02599K
_journal_volume                  7
_journal_year                    2016
_chemical_formula_sum            'C150.25 H144 Cl4.5 Mn12 N24 O56'
_chemical_formula_weight         4000.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-02-28 deposited with the CCDC.
2015-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.320(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.190(4)
_cell_length_b                   32.890(4)
_cell_length_c                   44.013(5)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.61
_cell_measurement_theta_min      2.23
_cell_volume                     46413(9)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 DUO(Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.4381
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            81724
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.9426
_exptl_absorpt_correction_T_min  0.8527
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL v6.14 (Bruker 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             16304
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.329
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.624
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2905
_refine_ls_number_reflns         81724
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.625
_refine_ls_R_factor_all          0.2135
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0775P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1886
_reflns_number_gt                18367
_reflns_number_total             81724
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c5sc02599k2.cif
_cod_data_source_block           tu46
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1540538--1540541.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C150.25 H144 Cl4.50 Mn12 N24 O56'
_cod_database_code               1540538
_audit_block_doi                 10.5517/ccy5dr7