Bridging Nitrate Groups in [Mn4O3(NO3)(O2CMe)3(R2dbm)3] (R = H, Et) and [Mn4O2(NO3)(O2CEt)6(bpy)2](ClO4): Acidolysis Routes to Tetranuclear Manganese Carboxylate Complexes
Guillem Aromí; Sumit Bhaduri; Pau Artús; Kirsten Folting; George Christou; Inorganic Chemistry 41 (2002) 805–817; doi:10.1021/ic0105617

data_5000353
_publ_section_title
;
Bridging Nitrate Groups in [Mn4O3(NO3)(O2CMe)3(R2dbm)3] (R = H, Et) and
[Mn4O2(NO3)(O2CEt)6(bpy)2](ClO4): Acidolysis Routes to Tetranuclear
Manganese Carboxylate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              805
_journal_page_last               817
_journal_paper_doi               10.1021/ic0105617
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety
'C38 H46 Mn4 N5 O17 1+, Cl O4 1-, (C H2 Cl2)1.5'
_chemical_formula_sum            'C39.5 H49 Cl4 Mn4 N5 O21'
_chemical_formula_weight         1291.41
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.27(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.025(4)
_cell_length_b                   13.488(2)
_cell_length_c                   32.102(6)
_cell_measurement_reflns_used    88
_cell_measurement_temperature    108
_cell_measurement_theta_max      14.22
_cell_measurement_theta_min      9.24
_cell_volume                     11178(5)
_diffrn_ambient_temperature      108
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0
_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  0.086
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            24015
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         25.1173
_diffrn_reflns_theta_min         3.02042
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.1489
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5256
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.18
_refine_diff_density_min         -1.08
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       -0.000000041(14)
_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   1.4549
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1322
_refine_ls_number_reflns         76450
_refine_ls_R_factor_gt           0.0864
_refine_ls_shift/su_max          0.0797
_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         0.0764
_reflns_number_gt                7645
_reflns_number_total             19746
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5000353