Mixed Carboxylate-Bridged Dimanganese(II/III) Compounds Prepared by an O~2~-dependent oxidative cleavage of ketones
Kenneth Bendix Jensen; Edel Johansen; Frank Bartnik Larsen; Christine J. McKenzie; Inorganic Chemistry 43 (2004) 3801–3803; doi:10.1021/ic0498135

data_4311191
_publ_contact_author_address
;
      Department of Chemistry 
      University of Southern Denmark
      Odense Campus
      Campusvej 55
      DK-5230 Odense M
      Denmark              
;
_publ_contact_author_email       chk@chem.sdu.dk
_publ_contact_author_fax         '+45 6615 8780'
_publ_contact_author_name        'Christine J. McKenzie'
_publ_contact_author_phone       '+45 6550 2518'
_publ_section_title
;
 Mixed Carboxylate-Bridged Dimanganese(II/III) Compounds Prepared by an
 O~2~-dependent oxidative cleavage of ketones
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3801
_journal_page_last               3803
_journal_paper_doi               10.1021/ic0498135
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C42 H48 Cl2 Mn2 N7 O13'
_chemical_formula_weight         1039.70
_chemical_name_common            '[Mn2 bpbp (acetate)2](ClO4)2. CH3CN'
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 95.599(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.271(2)
_cell_length_b                   22.126(5)
_cell_length_c                   16.473(3)
_cell_measurement_reflns_used    983
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      1.8
_cell_volume                     4451.2(15)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics
;                                   
      ORTEP-III (Burnett & Johnson,  1996), KRYSTAL                     
;
_computing_publication_material  KRYSTAL
_computing_structure_refinement  'modified ORFLS(1962), KRYSTAL'
_computing_structure_solution
;                                   
     SIR97 (Altomare et al., 1997 ), KRYSTAL                            
;
_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method
;                                   
\w rotation scans with narrow       
frames                              
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.549
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39803
_diffrn_reflns_reduction_process 39803
_diffrn_reflns_theta_max         25.2
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       small_block
_exptl_crystal_F_000             2148.0
_refine_diff_density_max         1.2(2)
_refine_diff_density_min         -0.8(2)
_refine_ls_extinction_coef       22(23)
_refine_ls_extinction_method
;                                   
B-C type 1 Lorentzian isotropic     
Becker and Coppens (1974)           
;
_refine_ls_goodness_of_fit_ref   1.595
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     266
_refine_ls_number_reflns         2076
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.097
_refine_ls_shift/su_max          0.00409
_refine_ls_shift/su_mean         0.00027
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;                                   
w= 1/{[\s~cs~(F^2^)+1.03F^2^]^1/2^- |F|}^2^                           
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.088
_reflns_number_gt                2076
_reflns_number_total             12906
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0498135si20040503_121529.cif
_cod_data_source_block           ast6
_cod_original_cell_volume        4452(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C42 H48 Cl2 N7 Mn2 O13'
_cod_database_code               4311191