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_4311190
_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_absolute_configuration unk
_chemical_formula_moiety         'C36 H43 Cl Mn2 N6 O7, 2(Cl O4), H2 O'
_chemical_formula_sum            'C36 H45 Cl3 Mn2 N6 O16'
_chemical_formula_weight         1034.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2237(2)
_cell_length_b                   19.7900(4)
_cell_length_c                   21.1923(4)
_cell_measurement_temperature    120(2)
_cell_volume                     4287.77(15)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'X-Seed (L. J. Barbour, 1999)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX-97 (sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens SMART CCD Diffractometer'
_diffrn_measurement_method
;
\w rotation scans with narrow frames
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            55166
_diffrn_reflns_theta_full        23.42
_diffrn_reflns_theta_max         23.42
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.8478
_exptl_absorpt_correction_T_min  0.8149
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP 1995'
_exptl_crystal_colour            Pale_Pink
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.023(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         6259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0818P)^2^+9.8034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                6017
_reflns_number_total             6259
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0498135si20040213_062947.cif
_cod_data_source_block           mn2bpbp
_cod_original_cell_volume        4287.78(15)
_cod_database_code               4311190