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_4310341
_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            'C51 H51 Cl Mn3 N3 O17'
_chemical_formula_weight         1178.24
_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                 96.748(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.099(4)
_cell_length_b                   13.216(2)
_cell_length_c                   24.497(5)
_cell_measurement_reflns_used    4347
_cell_measurement_temperature    117(2)
_cell_measurement_theta_max      22.01
_cell_measurement_theta_min      2.22
_cell_volume                     5176.0(18)
_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      117(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  15.14 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  0.109
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            59630
_diffrn_reflns_theta_full        27.528
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         1.99926
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  460
_diffrn_standards_number         4348
_exptl_absorpt_coefficient_mu    0.8473
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.897765
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          .10
_exptl_crystal_size_mid          .34
_exptl_crystal_size_min          .34
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.4
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.000000019(6)
_refine_ls_extinction_expression
;                                                                               
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)                         
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   0.6111
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         4287
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.0231
_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         0.0293
_reflns_number_gt                4287
_reflns_number_total             11905
_reflns_threshold_expression     'Fo^2^> 2.00\s(Fo^2^)'
_cod_data_source_file            ic034973msi20030818_100625_2.cif
_cod_data_source_block           MSC00021
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C51 H51 Cl1 Mn3 N3 O17'
_cod_database_code               4310341