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_4317543
_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_sum            'C54 H64 Mn4 O18'
_chemical_formula_weight         1220.84
_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'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 97.921(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1255(14)
_cell_length_b                   17.486(2)
_cell_length_c                   15.464(2)
_cell_measurement_reflns_used    78
_cell_measurement_temperature    103.
_cell_measurement_theta_max      12.33
_cell_measurement_theta_min      9.52
_cell_volume                     2711.8(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_ambient_temperature      103.
_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  0.019
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8069
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         24.9992
_diffrn_reflns_theta_min         3.09088
_diffrn_standards_decay_%        -0.2
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.9824
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'near cube'
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .28
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.69
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       0.00000021(13)
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
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_refine_ls_number_reflns         3967
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.101
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.03F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0589
_reflns_number_gt                3914
_reflns_number_total             4766
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_data_source_file            ic0105617_2.cif
_cod_data_source_block           MSC98171
_cod_original_cell_volume        2711.9(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4317543