Cationic Mn4 Single-Molecule Magnet with a Sterically Isolated Core
Katie J. Heroux; Hajrah M. Quddussi; Junjie Liu; James R. O'Brien; Motohiro Nakano; Enrique del Barco; Stephen Hill; David N. Hendrickson; Inorganic Chemistry 50 (2011) 7367–7369; doi:10.1021/ic201017r

data_4325942
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of California at San Diego
La Jolla, CA 92093-0358
USA
;
_publ_contact_author_email       dhendrickson@ucsd.edu
_publ_contact_author_name        'David N. Hendrickson'
_publ_section_title
;
 Cationic Mn4 Single-Molecule Magnet with a Sterically Isolated Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7367
_journal_page_last               7369
_journal_paper_doi               10.1021/ic201017r
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C136 H170 B4 Mn4 N8 O16'
_chemical_formula_weight         2435.80
_space_group.centring_type       P
_space_group_IT_number           2
_space_group.IT_number           2
_symmetry_cell_setting           triclinic
_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                71.796(2)
_cell_angle_beta                 82.316(2)
_cell_angle_gamma                63.118(2)
_cell_formula_units_Z            1
_cell_length_a                   14.7387(4)
_cell_length_b                   14.8920(4)
_cell_length_c                   16.5865(4)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.34
_cell_measurement_theta_min      3.14
_cell_volume                     3084.51(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_refln_scan_rate          30
_diffrn_refln_scan_width         1.0
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28387
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         65.36
_diffrn_reflns_theta_min         5.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.798
_exptl_absorpt_correction_T_max  0.8328
_exptl_absorpt_correction_T_min  0.3954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       needle
_exptl_crystal_F_000             1290
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         9925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+2.8692P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                7975
_reflns_number_total             9925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201017r_si_002.cif
_cod_data_source_block           kjh119
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group.centring_type' value 'primitive' was replaced with the
value 'P' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_original_cell_volume        3084.51(14)
_cod_database_code               4325942