New structural types of Mn16 single-molecule magnets: W-shaped topology from reductive aggregation.
Thuijs, Annaliese E.; King, Philippa; Abboud, Khalil A.; Christou, George; Inorganic chemistry 54 (2015) 9127–9137; doi:10.1021/acs.inorgchem.5b01553

data_4346464
_publ_section_title
;
 New structural types of Mn16 single-molecule magnets: W-shaped topology
 from reductive aggregation.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9127
_journal_page_last               9137
_journal_paper_doi               10.1021/acs.inorgchem.5b01553
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C96 H102 Mn16 N8 O72'
_chemical_formula_weight         3398.90
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2013-06-05 # Formatted by publCIF
;
_cell_angle_alpha                105.132(5)
_cell_angle_beta                 107.098(4)
_cell_angle_gamma                100.648(5)
_cell_formula_units_Z            1
_cell_length_a                   13.100(3)
_cell_length_b                   14.423(3)
_cell_length_c                   19.361(4)
_cell_measurement_reflns_used    2635
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     3236.8(12)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Triumph'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1067
_diffrn_reflns_av_sigmaI/netI    0.2138
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26506
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         1.17
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_T_max  0.9825
_exptl_absorpt_correction_T_min  0.7642
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1710
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.765
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         11859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.765
_refine_ls_R_factor_all          0.1578
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0538P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                4664
_reflns_number_total             11859
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic5b01553_si_002.cif
_cod_data_source_block           at26
_cod_original_cell_volume        3236.7(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4346464