Tetranuclear Manganese Complexes with Dimer-of-Dimer and Ladder Structures from the Use of a Bis-Bipyridyl Ligand
E. Carolina Sañudo; Vincent A. Grillo; Michael J. Knapp; John C. Bollinger; John C. Huffman; David N. Hendrickson; George Christou; Inorganic Chemistry 41 (2002) 2441–2450; doi:10.1021/ic011262k

data_4317958
_publ_section_title
;
 Tetranuclear Manganese Complexes with Dimer-of-Dimer and Ladder
 Structures from the Use of a Bis-Bipyridyl Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2441
_journal_page_last               2450
_journal_paper_doi               10.1021/ic011262k
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety
'(C52 H48 Mn4 N8 O10 2+), (Cl O4 -)2, 2(C4 H8 O)'
_chemical_formula_sum            'C60 H64 Cl2 Mn4 N8 O20'
_chemical_formula_weight         1507.87
_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                73.293(11)
_cell_angle_beta                 78.025(11)
_cell_angle_gamma                68.357(10)
_cell_formula_units_Z            1
_cell_length_a                   12.017(3)
_cell_length_b                   12.197(3)
_cell_length_c                   12.343(3)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    104
_cell_measurement_theta_max      10.51
_cell_measurement_theta_min      9.76
_cell_volume                     1600.1(7)
_computing_cell_refinement       'XTEL, local package'
_computing_data_collection       'PCPS, local program'
_computing_data_reduction        'XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    MULTAN78
_diffrn_ambient_temperature      104
_diffrn_detector                 'scintillation counter'
_diffrn_measured_fraction_theta_full 1
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4596
_diffrn_reflns_theta_full        22.5
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        -1.3
_diffrn_standards_interval_count 400
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.9355
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             774
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .20
_refine_diff_density_max         0.43
_refine_ls_abs_structure_details none
_refine_ls_goodness_of_fit_ref   1.445
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           userblock
_refine_ls_number_parameters     551
_refine_ls_number_reflns         3757
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.57
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.04F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.042
_reflns_number_gt                3757
_reflns_number_total             4
_reflns_threshold_expression     F>2.33\s(F)
_cod_data_source_file            ic011262k_1.cif
_cod_data_source_block           MSC95018(Compound4.2THF)
_cod_original_cell_volume        1600.1(6)
_cod_database_code               4317958