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_4327323
_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            'C81.5 H147 Cl Mn6 O32'
_chemical_formula_weight         2004.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.675(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.980(2)
_cell_length_b                   21.255(3)
_cell_length_c                   30.570(4)
_cell_measurement_reflns_used    324
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     10168(2)
_computing_cell_refinement       'Bruker SMARTv5.624&SAINT 6.36a (Bruker 199'
_computing_data_collection       'Bruker SMART v5.624 (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL v6.12 (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL v6.12'
_computing_publication_material  'Bruker SHELXTL v6.12'
_computing_structure_refinement  'Bruker SHELXTL v6.12'
_computing_structure_solution    'Bruker SHELXTL v6.12'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       '\w 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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            74452
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.8767
_exptl_absorpt_correction_T_min  0.8147
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.12 (Bruker 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       plates
_exptl_crystal_F_000             4236
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1229
_refine_ls_number_reflns         17878
_refine_ls_number_restraints     756
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0697
_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^)+(0.0837P)^2^+33.5964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.2045
_reflns_number_gt                12845
_reflns_number_total             17878
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0502012Bsi20050207_102952_2.cif
_cod_data_source_block           nc18
_cod_original_formula_sum        'C81.50 H147 Cl Mn6 O32'
_cod_database_code               4327323