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_4320825
_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            'C82 H52 Mn4 N2 O18'
_chemical_formula_weight         1573.07
_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. 1.1 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 102.791(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.743(6)
_cell_length_b                   15.536(8)
_cell_length_c                   30.006(13)
_cell_measurement_reflns_used    66
_cell_measurement_theta_max      12.42
_cell_measurement_theta_min      4.16
_cell_volume                     6702(5)
_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  0.053
_diffrn_reflns_number            10006
_diffrn_reflns_theta_full        0
_exptl_absorpt_coefficient_mu    0.8162
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3208
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.5917E-7
_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   0.8451
_refine_ls_matrix_type           full
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.0013
_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         0.0444
_reflns_number_gt                4946
_reflns_number_total             8732
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_data_source_file            ic991068m_2.cif
_cod_data_source_block           '[Mn4O2(O2CPh)6(py)(dbm)2]'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4320825