Tetranuclear Manganese Carboxylate Complexes with a Trigonal Pyramidal Metal Topology via Controlled Potential Electrolysis
Sheyi Wang; Michael S. Wemple; Jae Yoo; Kirsten Folting; John C. Huffman; Karl S. Hagen; David N. Hendrickson; George Christou; Inorganic Chemistry 39 (2000) 1501–1513; doi:10.1021/ic991068m

data_4320824
_publ_section_title
;
 Tetranuclear Manganese Carboxylate Complexes with a Trigonal Pyramidal
 Metal Topology via Controlled Potential Electrolysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1501
_journal_page_last               1513
_journal_paper_doi               10.1021/ic991068m
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C52 H50 Mn4 N2 O18'
_chemical_formula_weight         1210.72
_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. 1.1 BETA  output'
_cell_angle_alpha                108.622(15)
_cell_angle_beta                 118.977(14)
_cell_angle_gamma                89.344(16)
_cell_formula_units_Z            1
_cell_length_a                   10.868(3)
_cell_length_b                   13.864(3)
_cell_length_c                   10.625(3)
_cell_measurement_reflns_used    100
_cell_measurement_theta_max      22.06
_cell_measurement_theta_min      9.02
_cell_volume                     1307.2(6)
_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_measured_fraction_theta_full 0
_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  0.02
_diffrn_reflns_number            4089
_diffrn_reflns_theta_full        0
_diffrn_standards_decay_%        -0.2
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.0197
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       0.6349E-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   1.2355
_refine_ls_matrix_type           full
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          2.9647
_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         0.037
_reflns_number_gt                2987
_reflns_number_total             3432
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_data_source_file            ic991068m_1.cif
_cod_data_source_block           '[Mn4O2(O2CMe)6(py)2(dbm)2]'
_cod_database_code               4320824