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_4346463
_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            'C249.75 H326.5 Cl20 Mn16 O70'
_chemical_formula_weight         6036.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                103.733(2)
_cell_angle_beta                 104.435(2)
_cell_angle_gamma                104.396(2)
_cell_formula_units_Z            2
_cell_length_a                   19.9744(19)
_cell_length_b                   24.981(2)
_cell_length_c                   30.850(3)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     13684(2)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXTL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.516
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.1581
_diffrn_reflns_av_unetI/netI     0.3829
_diffrn_reflns_Laue_measured_fraction_full 0.516
_diffrn_reflns_Laue_measured_fraction_max 1.000
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_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_point_group_measured_fraction_max 1.000
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_diffrn_reflns_theta_max         20.000
_diffrn_reflns_theta_min         1.114
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  0.9563
_exptl_absorpt_correction_T_min  0.7852
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL2014 (Sheldrick, 2014)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      0
_exptl_crystal_description       needles
_exptl_crystal_F_000             6250
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_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.780
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1606
_refine_ls_number_reflns         25525
_refine_ls_number_restraints     3909
_refine_ls_restrained_S_all      0.767
_refine_ls_R_factor_all          0.2063
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2129
_refine_ls_wR_factor_ref         0.2420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7492
_reflns_number_total             25525
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b01553_si_002.cif
_cod_data_source_block           pk26
_cod_original_formula_sum        'C249.75 H326.50 Cl20 Mn16 O70'
_cod_database_code               4346463
_shelxl_version_number           2014/6
_shelx_res_checksum              18786
_shelx_hkl_checksum              30460