All-round robustness of the Mn19 coordination cluster system: experimental validation of a theoretical prediction
Ayuk M. Ako; Yanhua Lan; Oliver Hampe; Eduard Cremades; Eliseo Ruiz; Christopher E. Anson; Annie K. Powell; Chem.Commun. 50 (2014) 5847–; doi:10.1039/C4CC01264J

data_7113413
_publ_section_title
;
 All-round robustness of the Mn19 coordination cluster system:
 experimental validation of a theoretical prediction
;
_journal_name_full               Chem.Commun.
_journal_page_first              5847
_journal_paper_doi               10.1039/C4CC01264J
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'C120 H137.8 Br7.2 Mn19 N6 O44.8, 2(Br), 16(H2O), 11(C H4 O)'
_chemical_formula_sum            'C131 H214.8 Br9.2 Mn19 N6 O71.8'
_chemical_formula_weight         4801.71
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   21.217(3)
_cell_length_b                   21.217(3)
_cell_length_c                   35.704(5)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.27
_cell_measurement_theta_min      2.86
_cell_volume                     13919(3)
_computing_cell_refinement       'Apex2 (Bruker AXS Inc., 2005)'
_computing_data_collection       'Apex2 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'Apex2 (Bruker AXS Inc., 2005)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Apex2 (Bruker AXS Inc., 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector, \w-scans'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            27023
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        29.500
_diffrn_reflns_theta_max         30.272
_diffrn_reflns_theta_min         2.895
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    4.425
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       block
_exptl_crystal_F_000             7243
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_refine_diff_density_max         1.980
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6425
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1372P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1837
_refine_ls_wR_factor_ref         0.2013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4639
_reflns_number_total             6425
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc01264j2.cif
_cod_data_source_block           1161ds
_cod_original_cell_volume        13919(5)
_cod_database_code               7113413
_shelx_estimated_absorpt_t_min   0.597
_shelx_estimated_absorpt_t_max   0.718
_shelxl_version_number           2013-2
_shelx_res_checksum              11711