Multinuclear Oxo-Bridged Manganese Complexes with a Bulky Substituted Benzoate Ligand: Novel Species Obtained by Using Steric Control
Sumitra Mukhopadhyay; William H. Armstrong; Journal of the American Chemical Society 125 (2003) 13010–13011; doi:10.1021/ja036490n

data_4114299
_publ_section_title
;
 Multinuclear Oxo-Bridged Manganese Complexes with a Bulky Substituted
 Benzoate Ligand: Novel Species Obtained by Using Steric Control
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13010
_journal_page_last               13011
_journal_paper_doi               10.1021/ja036490n
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C63.5 H53 Cl4 Mn2 N4 O10'
_chemical_formula_weight         1283.78
_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                108.786(6)
_cell_angle_beta                 94.938(6)
_cell_angle_gamma                104.164(5)
_cell_formula_units_Z            2
_cell_length_a                   11.589(3)
_cell_length_b                   14.135(4)
_cell_length_c                   19.590(6)
_cell_measurement_temperature    193(2)
_cell_volume                     2897.8(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19960
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         13781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0709P)^2^+2.1448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                9832
_reflns_number_total             13781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja036490nsi20030819_053903.cif
_cod_data_source_block           sm75t
_cod_original_cell_volume        2897.7(15)
_cod_original_formula_sum        'C63.50 H53 Cl4 Mn2 N4 O10'
_cod_database_code               4114299