Polynuclear Manganese Complexes with the Dicarboxylate Ligand m-Phenylenedipropionate: A Hexanuclear Mixed-Valence (3MnIII, 3MnIV) Complex
Cristina Cañada-Vilalta; William E. Streib; John C. Huffman; Ted A. O'Brien; Ernest R. Davidson; George Christou; Inorganic Chemistry 43 (2004) 101–115; doi:10.1021/ic034973m

data_4310342
_publ_section_title
;
 Polynuclear Manganese Complexes with the Dicarboxylate Ligand
 m-Phenylenedipropionate: A Hexanuclear Mixed-Valence (3MnIII, 3MnIV)
 Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              101
_journal_page_last               115
_journal_paper_doi               10.1021/ic034973m
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C57 H57 Mn3 N3 O13'
_chemical_formula_weight         1156.91
_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'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 111.8298
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.6348(4)
_cell_length_b                   32.4251(8)
_cell_length_c                   20.6235(5)
_cell_measurement_reflns_used    9193
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.47
_cell_volume                     10326.3(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_details
'   0.30 degree frames measured for  10.14 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  10371
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            3
_diffrn_reflns_theta_full        30.0033
_diffrn_reflns_theta_max         30.0033
_diffrn_reflns_theta_min         2.04331
_diffrn_standards_decay_%        0.
_diffrn_standards_interval_time  103
_diffrn_standards_number         9194
_exptl_absorpt_coefficient_mu    0.7923
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irreg
_exptl_crystal_F_000             4792
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.43
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.6741
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         10371
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.0117
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.07F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0390
_reflns_number_gt                10371
_reflns_number_total             30166
_reflns_threshold_expression     'Fo^2^> 2.33\s(Fo^2^)'
_cod_data_source_file            ic034973msi20030818_100625_3.cif
_cod_data_source_block           MSC01047
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4310342