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_7113414
_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
'C117 H149 Cl6 Mn19 N O51, 2(Cl), 2(H2 O), 5(C H4 O), 5(C2 H3 N)'
_chemical_formula_sum            'C132 H188 Cl8 Mn19 N6 O58'
_chemical_formula_weight         4114.33
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                93.821(6)
_cell_angle_beta                 99.472(6)
_cell_angle_gamma                95.429(6)
_cell_formula_units_Z            1
_cell_length_a                   14.1015(10)
_cell_length_b                   16.5323(12)
_cell_length_c                   18.1689(15)
_cell_measurement_reflns_used    36957
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      1.24
_cell_volume                     4144.6(6)
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_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    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector, \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45111
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.472
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.603
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_description       block
_exptl_crystal_F_000             2097
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1030
_refine_ls_number_reflns         16961
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0583
_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^)+(0.0705P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10434
_reflns_number_total             16961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc01264j2.cif
_cod_data_source_block           1107b
_cod_original_cell_volume        4144.6(5)
_cod_database_code               7113414
_shelx_estimated_absorpt_t_min   0.552
_shelx_estimated_absorpt_t_max   0.690
_shelxl_version_number           2013-2
_shelx_res_checksum              58140