New Polynuclear Manganese Clusters from the Use of the Hydrophobic Carboxylate Ligand 2,2-Dimethylbutyrate
Nicole E. Chakov; Lev N. Zakharov; Arnold L. Rheingold; Khalil A. Abboud; George Christou; Inorganic Chemistry 44 (2005) 4555–4567; doi:10.1021/ic050201+

data_4327322
_publ_section_title
;
 New Polynuclear Manganese Clusters from the Use of the Hydrophobic
 Carboxylate Ligand 2,2-Dimethylbutyrate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4555
_journal_page_last               4567
_journal_paper_doi               10.1021/ic050201+
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C102 H194 Mn12 N2 O48'
_chemical_formula_weight         2875.87
_chemical_name_systematic
; 
 ? 
;
_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                83.524(3)
_cell_angle_beta                 74.242(3)
_cell_angle_gamma                70.340(3)
_cell_formula_units_Z            2
_cell_length_a                   16.285(3)
_cell_length_b                   16.556(3)
_cell_length_c                   27.839(5)
_cell_measurement_reflns_used    194
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     6801(2)
_computing_cell_refinement       'Bruker SMART & SAINT (Bruker 1998)'
_computing_data_collection       'Bruker SMART (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            50563
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.76
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_T_max  0.9223
_exptl_absorpt_correction_T_min  0.7426
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, SHELXTL (Bruker 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      0
_exptl_crystal_description       flat
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1556
_refine_ls_number_reflns         23746
_refine_ls_number_restraints     896
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0836
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0743P)^2^+33.8736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1993
_refine_ls_wR_factor_ref         0.2169
_reflns_number_gt                15188
_reflns_number_total             23746
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0502012Bsi20050207_102952_1.cif
_cod_data_source_block           nc19
_cod_database_code               4327322