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_4310340
_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            'C40 H42 Cl2 Mn2 N8 O14'
_chemical_formula_weight         1039.6
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                83.0560(12)
_cell_angle_beta                 74.9371(12)
_cell_angle_gamma                81.8891(12)
_cell_formula_units_Z            2
_cell_length_a                   11.4924(4)
_cell_length_b                   12.4571(4)
_cell_length_c                   16.5064(6)
_cell_measurement_temperature    98.
_cell_volume                     2250.28(14)
_computing_cell_refinement       'XTEL, local package'
_computing_data_collection       'NPS, local program'
_computing_data_reduction        'XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    MULTAN78
_diffrn_ambient_temperature      98.
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18209
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         27.5208
_diffrn_reflns_theta_min         2.18369
_exptl_absorpt_coefficient_mu    0.7544
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .25
_refine_diff_density_max         1
_refine_diff_density_min         -1.15
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       0.00000000(2)
_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   1.9855
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         78930
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.0228
_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         0.0506
_reflns_number_gt                7891
_reflns_number_total             10287
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_data_source_file            ic034973msi20030818_100625_1.cif
_cod_data_source_block           MSC99076
_cod_database_code               4310340